Saturday, December 14th 2019                           
Publications de l'équipe ModES

 2018   2017   2016   2015   2014   2013   2012   2011   2010   

Publications 2019 (nombre: 46, impact factor moyenné: )

Binding of Sulfoxaflor to Aplysia californica-AChBP: Computational Insights from Multiscale Approaches
Alamiddine, Zakaria; Selvam, Balaji; Graton, Jerome; Laurent, Adele D.; Landagaray, Elodie; Lebreton, Jacques; Mathe-Allainmat, Monique; Thany, Steeve H.; Le Questel, Jean-Yves
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 59 (9), 3755-3769, doi,   ImpFact5: 3.966

Electronic Communication in Pyrrolo[3,2-b]pyrroles Possessing Sterically Hindered Aromatic Substituents
Banasiewicz, Marzena; Stezycki, Rafal; Kumar, G. Dinesh; Krzeszewski, Maciej; Tasior, Mariusz; Koszarna, Beata; Janiga, Anita; Vakuliuk, Olena; Sadowski, Bartlomiej; Gryko, Daniel T.; Jacquemin, Denis
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 2019 (31-32), 5247-5253, doi,   ImpFact5: 3.029

Thiodiketopiperazines with two spirocyclic centers extracted from Botryosphaeria mamane, an endophytic fungus isolated from Bixa orellana L.
Barakat, Fatima; Vansteelandt, Marieke; Triastuti, Asih; Jargeat, Patricia; Jacquemin, Denis; Graton, Jerome; Mejia, Kember; Cabanillas, Billy; Vendier, Laure; Stigliani, Jean-Luc; Haddad, Mohamed; Fabre, Nicolas
PHYTOCHEMISTRY, (158), 142-148, doi,   ImpFact5: 2.905

Catalyst-Controlled Regiodivergent C-H Arylation Site of Fluorinated 2-Arylpyridine Derivatives: Application to Luminescent Iridium(III) Complexes
Boyaala, Rabab; Touzani, Rachid; Roisnel, Thierry; Dorcet, Vincent; Caytan, Elsa; Jacquemin, Denis; Boixel, Julien; Guerchais, Veronique; Doucet, Henri; Soule, Jean-Francois
ACS CATALYSIS, 9 (2), 1320-1328, doi,   ImpFact5: 12.221

Fabrication of Robust Spatially Resolved Photochromic Patterns on Cellulose Papers by Covalent Printing for Anticounterfeiting Applications
Bretel, Guillaume; Le Grognec, Erwan; Jacquemin, Denis; Hirose, Takashi; Matsuda, Kenji; Felpin, Francois-Xavier
ACS APPLIED POLYMER MATERIALS, 1 (5), 1240-1250, doi,   ImpFact5: not available

Di- and heptavalent nicotinic analogues to interfere with alpha 7 nicotinic acetylcholine receptors
Brissonnet, Yoan; Araoz, Romulo; Sousa, Rui; Percevault, Lucie; Brument, Sami; Deniaud, David; Servent, Denis; Le Questel, Jean-Yves; Lebreton, Jacques; Gouin, Sebastien G.
BIOORGANIC & MEDICINAL CHEMISTRY, 27 (5), 700-707, doi,   ImpFact5: 2.802

i-Motif DNA structures upon electric field exposure: completing the map of induced genetic errors
Ceron-Carrasco, Jose P.; Jacquemin, Denis
THEORETICAL CHEMISTRY ACCOUNTS, 138 (3), -, doi,   ImpFact5: 1.598

Tin-Catalyzed Synthesis of 5-Substituted 1H-Tetrazoles from Nitriles: Homogeneous and Heterogeneous Procedures
Chretien, Jean-Mathieu; Kerric, Gaelle; Zammattio, Francoise; Galland, Nicolas; Paris, Michael; Quintard, Jean-Paul; Le Grognec, Erwan
ADVANCED SYNTHESIS & CATALYSIS, 361 (4), 747-757, doi,   ImpFact5: 5.451

Reactivity of 4-phenylthiazoles in ruthenium catalyzed direct arylations
Daher, Ahmad; Jacquemin, Denis; Guerchais, Veronique; Soule, Jean-Francois; Doucet, Henri
APPLIED ORGANOMETALLIC CHEMISTRY, 33 (4), -, doi,   ImpFact5: 3.259

Performances of Density Functional Tight-Binding Methods for Describing Ground and Excited State Geometries of Organic Molecules.
Fihey, Arnaud; Jacquemin, Denis
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15 (11), 6267-6276, doi,   ImpFact5: 5.313

Analyzing the Relation between Structure and Aggregation Induced Emission (AIE) Properties of Iridium(III) Complexes through Modification of Non-Chromophoric Ancillary Ligands
Galan, Laura Abad; Cordes, David B.; Slawin, Alexandra M. Z.; Jacquemin, Denis; Ogden, Mark I.; Massi, Massimiliano; Zysman-Colman, Eli
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, (2), 152-163, doi,   ImpFact5: 2.578

Synthesis and properties of novel pyranylidene-based organic sensitizers for dye-sensitized solar cells
Gauthier, Sebastien; Robin-Le Guen, Francoise; Wojcik, Laurianne; Le Poul, Nicolas; Planchat, Aurelien; Pellegrin, Yann; Level, Patricia Guevara; Szuwarski, Nadine; Boujtita, Mohammed; Jacquemin, Denis; Odobel, Fabrice
DYES AND PIGMENTS, (171), -, doi,   ImpFact5: 4.018

3,4-Dideoxy-3,3,4,4-tetrafluoro- and 4-OH epimeric 3-deoxy-3,3-difluoro-alpha-GalCer analogues: Synthesis and biological evaluation on human iNKT cells stimulation
Golten, Samuel; Patinec, Allan; Akoumany, Katy; Rocher, Jezabel; Graton, Jerome; Jacquemin, Denis; Le Questel, Jean-Yves; Tessier, Arnaud; Lebreton, Jacques; Blot, Virginie; Pipelier, Muriel; Douillard, Jean-Yves; Le Pendu, Jacques; Linclau, Bruno; Dubreuil, Didier
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, (178), 195-213, doi,   ImpFact5: 4.833

The impact of the heteroatom in a five-membered ring on the photophysical properties of difluoroborates
Grabarz, Anna M.; Jedrzejewska, Beata; Skotnicka, Agnieszka; Murugan, N. Arul; Patalas, Filip; Bartkowiak, Wojciech; Jacquemin, Denis; Osmialowski, Borys
DYES AND PIGMENTS, (170), -, doi,   ImpFact5: 4.018

First principles investigation of the spectral properties of neutral, zwitterionic, and bis-cationic azaacenes
Guevara-Level, Patricia; Pascal, Simon; Siri, Olivier; Jacquemin, Denis
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21 (41), 22910-22918, doi,   ImpFact5: 3.567

On the description of the environment polarization response to electronic transitions
Guido, Ciro A.; Caprasecca, Stefano
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 119 (1), -, doi,   ImpFact5: 2.263

A de novo strategy for predictive crystal engineering to tune excitonic coupling
Haldar, Ritesh; Mazel, Antoine; Krstic, Marjan; Zhang, Qiang; Jakoby, Marius; Howard, Ian A.; Richards, Bryce S.; Jung, Nicole; Jacquemin, Denis; Diring, Stephane; Wenzel, Wolfgang; Odobel, Fabrice; Woell, Christof
NATURE COMMUNICATIONS, (10), -, doi,   ImpFact5: 11.878

Iminothioindoxyl as a molecular photoswitch with 100 nm band separation in the visible range
Hoorens, Mark W. H.; Medved, Miroslav; Laurent, Adele D.; Di Donato, Mariangela; Fanetti, Samuele; Slappendel, Laura; Hilbers, Michiel; Feringa, Ben L.; Buma, Wybren Jan; Szymanski, Wiktor
NATURE COMMUNICATIONS, (10), -, doi,   ImpFact5: 11.878

Mode of action of sulfoxaflor on alpha pi-bungarotoxin-insensitive nAChR1 and nAChR2 subtypes: Inhibitory effect of imidacloprid
Houchat, Jean-Noel; Dissanamossi, Basile Moambi; Landagaray, Elodie; Mathe-Allainmat, Monique; Cartereau, Alison; Graton, Jerome; Lebreton, Jacques; Le Questel, Jean-Yves; Thany, Steeve H.
NEUROTOXICOLOGY, (74), 132-138, doi,   ImpFact5: 3.263

Computational Photochemistry
Jacquemin, Denis; Blancafort, Lluis; Rhee, Young Min
CHEMPHOTOCHEM, 3 (9), 664-665, doi,   ImpFact5: not available

Turning ESIPT-Based triazine fluorophores into dual emitters: From theory to experiment
Jacquemin, Denis; Khelladi, Mustapha; De Nicola, Antoinette; Ulrich, Gilles
DYES AND PIGMENTS, (163), 475-482, doi,   ImpFact5: 4.018

Structure of Electronically Reduced N-Donor Bidentate Ligands and Their Heteroleptic Four-Coordinate Zinc Complexes: A Survey of Density Functional Theory Results
Katari, Madanakrishna; Carmichael, Duncan; Jacquemin, Denis; Frison, Gilles
INORGANIC CHEMISTRY, 58 (11), 7169-7179, doi,   ImpFact5: 4.85

Structural exploration of glutamine synthetase from Leishmania donovani: Insights from in silico and in vitro analysis.
Kumar, Vinay; Sushma Sri, N; Tripathi, Neha; Sharma, Vishnu K; Bharatam, Prasad V; Garg, Prabha; Singh, Sushma
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES, (), -, doi,   ImpFact5: 4.784

"Iridium effect" in cyclometalated iridium complexes for p-type dye sensitized solar cells
Legalite, Florent; Escudero, Daniel; Pellegrin, Yann; Blart, Errol; Jacquemin, Denis; Fabrice, Odobel
DYES AND PIGMENTS, (171), -, doi,   ImpFact5: 4.018

Reference Energies for Double Excitations
Loos, Pierre-Francois; Boggio-Pasqua, Martial; Scemama, Anthony; Caffarel, Michel; Jacquemin, Denis
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15 (3), 1939-1956, doi,   ImpFact5: 5.313

Chemically Accurate 0-0 Energies with Not-so-Accurate Excited State Geometries
Loos, Pierre-Francois; Jacquemin, Denis
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15 (4), 2481-2491, doi,   ImpFact5: 5.313

Evaluating 0-0 Energies with Theoretical Tools: A Short Review
Loos, Pierre-Francois; Jacquemin, Denis
CHEMPHOTOCHEM, 3 (9), 684-696, doi,   ImpFact5: not available

Sn-Li Transmetalation of alpha-Aminoorganostannanes for the Stereoselective Synthesis of Substituted Dehydropiperidines and Dehydroazepanes
Lumbroso, Alexandre; Beaudet, Isabelle; Quintard, Jean-Paul; Fraisse, Cecile; Galland, Nicolas; Toupet, Loic; Le Grognec, Erwan
ADVANCED SYNTHESIS & CATALYSIS, 361 (16), 3777-3786, doi,   ImpFact5: 5.451

Solution and solid-state Excited-State Intramolecular Proton Transfer (ESIPT) emitters incorporating Bis-triethyl-or triphenylsilylethynyl units
Massue, Julien; Felouat, Abdellah; Curtil, Mathieu; Verite, Pauline M.; Jacquemin, Denis; Ulrich, Gilles
DYES AND PIGMENTS, (160), 915-922, doi,   ImpFact5: 4.018

Natural Born Laser Dyes: Excited-State Intramolecular Proton Transfer (ESIPT) Emitters and Their Use in Random Lasing Studies
Massue, Julien; Pariat, Thibault; Verite, Pauline M.; Jacquemin, Denis; Durko, Martyna; Chtouki, Tarek; Sznitko, Lech; Mysliwiec, Jaroslaw; Ulrich, Gilles
NANOMATERIALS, 9 (8), -, doi,   ImpFact5: 4.034

Ethynyl-Tolyl Extended 2-(2 '-Hydroxyphenyl)benzoxazole Dyes: Solution and Solid-state Excited-State Intramolecular Proton Transfer (ESIPT) Emitters
Munch, Maxime; Curtil, Mathieu; Verite, Pauline M.; Jacquemin, Denis; Massue, Julien; Ulrich, Gilles
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, (5), 1134-1144, doi,   ImpFact5: 3.029

Unraveling the Two-Photon and Excited-State Absorptions of Aza-BODIPY Dyes for Optical Power Limiting in the SWIR Band
Pascal, Simon; Bellier, Quentin; David, Sylvain; Bouit, Pierre-Antoine; Chi, San-Hui; Makarov, Nikolay S.; Le Guennic, Boris; Chibani, Siwar; Berginc, Gerard; Feneyrou, Patrick; Jacquemin, Denis; Perry, Joseph W.; Maury, Olivier; Andraud, Chantal
JOURNAL OF PHYSICAL CHEMISTRY C, 123 (38), 23661-23673, doi,   ImpFact5: 4.309

Azacalixquinarenes: From Canonical to (Poly-)Zwitterionic Macrocycles
Pascal, Simon; Lavaud, Lucien; Azarias, Cloe; Varlot, Alexandre; Canard, Gabriel; Giorgi, Michel; Jacquemin, Denis; Siri, Olivier
JOURNAL OF ORGANIC CHEMISTRY, 84 (3), 1387-1397, doi,   ImpFact5: 4.745

Relevance of effective bond orders in heterodiatomic molecules and role of the spin-orbit coupling in the AtX (X = At - F) series
Pech, Cecilia Gomez; Haase, Pi A. B.; Galland, Nicolas; Borschevsky, Anastasia; Maurice, Remi
PHYSICAL REVIEW A, 100 (3), -, doi,   ImpFact5: 2.907

IL-15Ralpha membrane-anchorage either in cis or in trans is required for stabilization of IL-15 and optimal signaling.
Quemener, Agnes; Morisseau, Sebastien; Sousa, Rui P; Trillet, Kilian; Maillasson, Mike; Leray, Isabelle; Jacques, Yannick; Dion, Johann; Barbieux, Isabelle; Frutoso, Marie; Laurent, Adele D; Le Questel, Jean-Yves; Mortier, Erwan
JOURNAL OF CELL SCIENCE, (), -, doi,   ImpFact5: 4.517

Synthesis of 2,3,4-Trideoxy-2,3,4-trifluoroglucose
Quiquempoix, Lucas; Wang, Zhong; Graton, Jerome; Latchem, Peter G.; Light, Mark; Le Questel, Jean-Yves; Linclau, Bruno
JOURNAL OF ORGANIC CHEMISTRY, 84 (9), 5899-5906, doi,   ImpFact5: 4.745

Mechanistic and Structural Insights on the IL-15 System through Molecular Dynamics Simulations
Sousa, Rui P.; Laurent, Adele D.; Quemener, Agnes; Mortier, Erwan; Le Questel, Jean-Yves
MOLECULES, 24 (18), -, doi,   ImpFact5: 3.06

Cross-Comparisons between Experiment, TD-DFT, CC, and ADC for Transition Energies
Suellen, Cinthia; Freitas, Renato Garcia; Loos, Pierre-Francois; Jacquemin, Denis
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15 (8), 4581-4590, doi,   ImpFact5: 5.313

Fe(iii)-Catalyzed synthesis of pyrrolo[3,2-b]pyrroles: formation of new dyes and photophysical studies
Tasior, Manusz; Koszarna, Beata; Young, David C.; Bernard, Beata; Jacquemin, Denis; Gryko, Dorota; Gryko, Daniel T.
ORGANIC CHEMISTRY FRONTIERS, 6 (16), 2939-2948, doi,   ImpFact5: 5.076

Synthesis of Bis(arylethynyl)pyrrolo[3,2-b]pyrroles and Effect of Intramolecular Charge Transfer on Their Photophysical Behavior
Tasior, Mariusz; Clermont, Guillaume; Blanchard-Desce, Mireille; Jacquemin, Denis; Gryko, Daniel T.
CHEMISTRY-A EUROPEAN JOURNAL, 25 (2), 598-608, doi,   ImpFact5: 5.16

Investigation of Phospholipase Cgamma1 Interaction with SLP76 Using Molecular Modeling Methods for Identifying Novel Inhibitors.
Tripathi, Neha; Vetrivel, Iyanar; Teletchea, Stephane; Jean, Mickael; Legembre, Patrick; Laurent, Adele D
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 20 (19), -, doi,   ImpFact5: 4.183

Interactions of the Rad51 Inhibitor DIDS with Human and Bovine Serum Albumins: Optical Spectroscopy and IsoThermal Calorimetry Approaches.
Velic, Denis; Charlier, Cathy; Popova, Milena; Jaunet-Lahary, Titouan; Bouchouireb, Zakaria; Henry, Sebastien; Weigel, Pierre; Masson, Jean-Yves; Laurent, Adele; Nabiev, Igor; Fleury, Fabrice
BIOCHIMIE, (), -, doi,   ImpFact5: 3.362

First-principles investigation of the double ESIPT process in a thiophene-based dye
Verite, Pauline M.; Guido, Ciro A.; Jacquemin, Denis
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21 (5), 2307-2317, doi,   ImpFact5: 3.567

A theoretical elucidation of the mechanism of tuneable fluorescence in a full-colour emissive ESIPT dye
Verite, Pauline M.; Hede, Simon; Jacquemin, Denis
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21 (31), 17400-17409, doi,   ImpFact5: 3.567

Design of Two-Photon-Excited Fluorescent Dyes Containing Fluoroborylene Groups
Zalesny, Robert; Szczotka, Nina; Grabarz, Anna; Osmialowski, Borys; Jacquemin, Denis
CHEMPHOTOCHEM, 3 (9), 719-726, doi,   ImpFact5: not available

Divergent synthesis of 5 ',7 '-difluorinated dihydroxanthene-hemicyanine fused near-infrared fluorophores
Zheng, Shasha; Gu Lingyue; Ong, Michelle Jui Hsien; Jacquemin, Denis; Romieu, Anthony; Richard, Jean-Alexandre; Srinivasan, Rajavel
ORGANIC & BIOMOLECULAR CHEMISTRY, 17 (17), 4291-4300, doi,   ImpFact5: 3.49

 2019   2017   2016   2015   2014   2013   2012   2011   2010   

Publications 2018 (nombre: 57, impact factor moyenné: )

Conformations and Binding Properties of Thiametoxam and Clothianidin Neonicotinoid Insecticides to Nicotinic Acetylcholine Receptors: The Contribution of sigma-Hole Interactions
Alamiddine, Zakaria; Thany, Steeve; Graton, Jerome; Le Questel, Jean-Yves
CHEMPHYSCHEM, 19 (22), 3069-3083, doi,   ImpFact5: 2.947

A physico-chemical investigation of fluorine-enriched quinolines
Aribi, Fallia; Panossian, Armen; Jacquemin, Denis; Vors, Jean-Pierre; Pazenok, Sergii; Leroux, Frederic R.; Elhabiri, Mourad
NEW JOURNAL OF CHEMISTRY, 42 (12), 10036-10047, doi,   ImpFact5: 3.201

Modelling excitation energy transfer in covalently linked molecular dyads containing a BODIPY unit and a macrocycle
Azarias, Cloe; Cupellini, Lorenzo; Belhboub, Anouar; Mennucci, Benedetta; Jacquemin, Denis
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20 (3), 1993-2008, doi,   ImpFact5: 3.906

Central substitution of azacalixphyrins: a strategy towards acidochromic NIR dyes
Azarias, Cloe; Pascal, Simon; Siri, Olivier; Jacquemin, Denis
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20 (30), 20056-20069, doi,   ImpFact5: 3.906

Rationalisation of the optical signatures of nor-dihydroxanthene-hemicyanine fused near-infrared fluorophores by first-principle tools
Azarias, Cloe; Ponce-Vargas, Miguel; Navizet, Isabelle; Fleurat-Lessard, Paul; Romieu, Anthony; Le Guennic, Boris; Richard, Jean-Alexandre; Jacquemin, Denis
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20 (17), 12120-12128, doi,   ImpFact5: 3.906

The Bethe-Salpeter equation in chemistry: relations with TD-DFT, applications and challenges
Blase, Xavier; Duchemin, Ivan; Jacquemin, Denis
CHEMICAL SOCIETY REVIEWS, 47 (3), 1022-1043, doi,   ImpFact5: 40.182

Accuracy of TD-DFT Geometries: A Fresh Look
Bremond, Eric; Savarese, Marika; Adamo, Carlo; Jacquemin, Denis
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14 (7), 3715-3727, doi,   ImpFact5: 5.399

Excited state intramolecular proton transfer in julolidine derivatives: an ab initio study
Budzak, Simon; Jacquemin, Denis
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20 (38), 25031-25038, doi,   ImpFact5: 3.906

Permethrin enhances the agonist activity of dinotefuran on insect cholinergic synaptic transmission and isolated neurons
Cartereau, Alison; Houchat, Jean-Noel; Mannai, Safa; Varloud, Marie; Karembe, Hamadi; Graton, Jerome; Le Questel, Jean-Yves; Thany, Steeve H.
NEUROTOXICOLOGY, (67), 206-214, doi,   ImpFact5: 3.076

Hetero-Bimetallic Effect as a Route to Access Multinuclear Complexes
Chen, Zhongrui; Canard, Gabriel; Jacquemin, Denis; Bucher, Christophe; Giorgi, Michel; Siri, Olivier
INORGANIC CHEMISTRY, 57 (20), 12536-12542, doi,   ImpFact5: 4.7

Intriguing C-H center dot center dot center dot Cu interactions in bis-(phenanthroline)Cu(I) redox mediators for dye-sensitized solar cells
Colombo, Alessia; Ossola, Rachele; Magni, Mirko; Roberto, Dominique; Jacquemin, Denis; Castellano, Carlo; Demartin, Francesco; Dragonetti, Claudia
DALTON TRANSACTIONS, 47 (4), 1018-1022, doi,   ImpFact5: 4.099

Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models
Curutchet, Carles; Cupellini, Lorenzo; Kongsted, Jacob; Corni, Stefano; Frediani, Luca; Steindal, Arnfinn Hykkerud; Guido, Ciro A.; Scalmani, Giovanni; Mennucci, Benedetta
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14 (3), 1671-1681, doi,   ImpFact5: 5.399

The Bethe-Salpeter formalism with polarisable continuum embedding: reconciling linear-response and state-specific features
Duchemin, Ivan; Guido, Ciro A.; Jacquemin, Denis; Blase, Xavier
CHEMICAL SCIENCE, 9 (19), 4430-4443, doi,   ImpFact5: 9.063

Synthesis and properties of new benzothiadiazole-based push-pull dyes for p-type dye sensitized solar cells
Farre, Yoann; Raissi, Mahfoudh; Fihey, Arnaud; Pellegrin, Yann; Blart, Errol; Jacquemin, Denis; Odobel, Fabrice
DYES AND PIGMENTS, (148), 154-166, doi,   ImpFact5: 3.767

Phosphonate-Mediated Immobilization of Rhodium/Bipyridine Hydrogenation Catalysts
Forato, Florian; Belhboub, Anouar; Monot, Julien; Petit, Marc; Benoit, Roland; Sarou-Kanian, Vincent; Fayon, Franck; Jacquemin, Denis; Queffelec, Clemence; Bujoli, Bruno
CHEMISTRY-A EUROPEAN JOURNAL, 24 (10), 2457-2465, doi,   ImpFact5: 5.16

Quantum calculations of At-mediated halogen bonds: on the influence of relativistic effects
Galland, N.; Montavon, G.; Le Questel, J. -Y.; Graton, J.
NEW JOURNAL OF CHEMISTRY, 42 (13), 10510-10517, doi,   ImpFact5: 3.201

Controlling the emission in flexibly-linked (N boolean AND C boolean AND N) platinum dyads
Garoni, Eleonora; Boixel, Julien; Dorcet, Vincent; Roisnel, Thierry; Roberto, Dominique; Jacquemin, Denis; Guerchais, Veronique
DALTON TRANSACTIONS, 47 (1), 224-232, doi,   ImpFact5: 4.099

Mono- and Diplatinum Polyynediyl Complexes as Potential Push-Pull Chromophores: Synthesis, Characterization, TD-DFT Modeling, and Photophysical and NLO Properties
Gauthier, Sebastien; Porter, Ariel; Achelle, Sylvain; Roisnel, Thierry; Dorcet, Vincent; Barsella, Alberto; Le Poul, Nicolas; Level, Patricia Guevara; Jacquemin, Denis; Robin-Le Guen, Francoise
ORGANOMETALLICS, 37 (14), 2232-2244, doi,   ImpFact5: 4.051

Spin-orbit coupling as a probe to decipher halogen bonding.
Graton, Jerome; Rahali, Seyfeddine; Le Questel, Jean-Yves; Montavon, Gilles; Pilme, Julien; Galland, Nicolas
PHYSICAL CHEMISTRY CHEMICAL PHYSICS : PCCP, (), -, doi,   ImpFact5: not available

Excited State Dipole Moments in Solution: Comparison between State-Specific and Linear-Response TD-DFT Values
Guido, Ciro Achille; Mennucci, Benedetta; Scalmani, Giovanni; Jacquemin, Denis
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14 (3), 1544-1553, doi,   ImpFact5: 5.399

Experimental and computational evidence of halogen bonds involving astatine
Guo, Ning; Maurice, Remi; Teze, David; Graton, Jerome; Champion, Julie; Montavon, Gilles; Galland, Nicolas
NATURE CHEMISTRY, 10 (4), 428-434, doi,   ImpFact5: 26.201

Efficient Light-Induced pK(a) Modulation Coupled to Base-Catalyzed Photochromism
Gurke, Johannes; Budzak, Simon; Schmidt, Bernd M.; Jacquemin, Denis; Hecht, Stefan
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 57 (17), 4797-4801, doi,   ImpFact5: 12.102

An investigation on the second-order nonlinear optical response of cationic bipyridine or phenanthroline iridium(III) complexes bearing cyclometallated 2-phenylpyridines with a triphenylamine substituent
Hierlinger, Claus; Cordes, David B.; Slawin, Alexandra M. Z.; Colombo, Alessia; Dragonetti, Claudia; Righetto, Stefania; Roberto, Dominique; Jacquemin, Denis; Zysman-Colman, Eli; Guerchais, Veronique
DALTON TRANSACTIONS, 47 (25), 8292-8300, doi,   ImpFact5: 4.099

Phosphorescent cationic iridium(iii) complexes bearing a nonconjugated six-membered chelating ancillary ligand: a strategy for tuning the emission towards the blue
Hierlinger, Claus; Cordes, David B.; Slawin, Alexandra M. Z.; Jacquemin, Denis; Guerchais, Veronique; Zysman-Colman, Eli
DALTON TRANSACTIONS, 47 (31), 10569-10577, doi,   ImpFact5: 4.099

A Panchromatic, near infrared Ir(III) emitter Bearing a tripodal (CNC)-N-boolean AND-C-boolean AND ligand as a dye for dye-sensitized solar cells
Hierlinger, Claus; Flint, Heather V.; Cordes, David B.; Slawin, Alexandra M. Z.; Gibson, Elizabeth A.; Jacquemin, Denis; Guerchais, Veronique; Zysman-Colman, Eli
POLYHEDRON, (140), 109-115, doi,   ImpFact5: 2.067

Synthesis, Characterization, and Optoelectronic Properties of Iridium Complexes Bearing Nonconjugated Six-Membered Chelating Ligands
Hierlinger, Claus; Pal, Amlan K.; Stella, Filippo; Lebl, Tomas; Cordes, David B.; Slawin, Alexandra M. Z.; Jacquemin, Denis; Guerchais, Veronique; Zysman-Colman, Eli
INORGANIC CHEMISTRY, 57 (4), 2023-2034, doi,   ImpFact5: 4.7

Versatile synthesis of alpha-fused BODIPY displaying intense absorption in the NIR region and high electron affinity
Huaulme, Quentin; Sutter, Alexandra; Fall, Sadiara; Jacquemin, Denis; Leveque, Patrick; Retailleau, Pascal; Ulrich, Gilles; Leclerc, Nicolas
JOURNAL OF MATERIALS CHEMISTRY C, 6 (37), 9925-9931, doi,   ImpFact5: 5.976

What is the Key for Accurate Absorption and Emission Calculations, Energy or Geometry?
Jacquemin, Denis
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, (), -, doi,   ImpFact5: 5.399

Thermal equilibration between excited states or solvent effects: unveiling the origins of anomalous emissions in heteroleptic Ru(II) complexes
Jacquemin, Denis; Escudero, Daniel
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20 (17), 11559-11563, doi,   ImpFact5: 3.906

Computational simulations determining disulfonic stilbene derivative bioavailability within human serum albumin
Jaunet-Lahary, Titouan; Vercauteren, Daniel P.; Fleury, Fabrice; Laurent, Adele D.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20 (26), 18020-18030, doi,   ImpFact5: 3.906

Influence of the Nature of the Amino Group in Highly Fluorescent Difluoroborates Exhibiting Intramolecular Charge Transfer
Jedrzejewska, Beata; Skotnicka, Agnieszka; Laurent, Adele D.; Pietrzak, Marek; Jacquemin, Denis; Osmialowski, Borys
JOURNAL OF ORGANIC CHEMISTRY, 83 (15), 7779-7788, doi,   ImpFact5: 4.805

Reducing the Lipophilicity of Perfluoroalkyl Groups by CF2-F/CF2-Me or CF3/CH3 Exchange.
Jeffries, Benjamin; Wang, Zhong; Graton, Jerome; Holland, Simon D; Brind, Thomasin; Greenwood, Ryan D R; Le Questel, Jean-Yves; Scott, James S; Chiarparin, Elisabetta; Linclau, Bruno
JOURNAL OF MEDICINAL CHEMISTRY, (), -, doi,   ImpFact5: 6.253

EXAT: EXcitonic analysis tool
Jurinovich, Sandro; Cupellini, Lorenzo; Guido, Ciro A.; Mennucci, Benedetta
JOURNAL OF COMPUTATIONAL CHEMISTRY, 39 (5), 279-286, doi,   ImpFact5: 3.221

Synthesis and spectral properties of non-symmetrical red and near IR emitter dibenzoBODIPYs
Khelladi, Mustapha; Leclerc, Nicolas; Jacquemin, Denis; De Nicola, Antoinette; Ulrich, Gilles
TETRAHEDRON LETTERS, 59 (10), 878-881, doi,   ImpFact5: 2.125

Proton-Stabilized Photochemically Reversible E/Z Isomerization of Spiropyrans
Kortekaas, L.; Chen, J.; Jacquemin, D.; Browne, W. R.
JOURNAL OF PHYSICAL CHEMISTRY B, 122 (24), 6423-6430, doi,   ImpFact5: 3.146

Azacalixphyrins as NIR photoacoustic contrast agents
Lavaud, Lucien; Pascal, Simon; Metwally, Khaled; Gasteau, Damien; Da Silva, Anabela; Chen, Zhongrui; Elhabiri, Mourad; Canard, Gabriel; Jacquemin, Denis; Siri, Olivier
CHEMICAL COMMUNICATIONS, 54 (87), 12365-12368, doi,   ImpFact5: 6.29

Investigating cyclic peptides inhibiting CD2-CD58 interactions through molecular dynamics and molecular docking methods
Leherte, Laurence; Petit, Axel; Jacquemin, Denis; Vercauteren, Daniel P.; Laurent, Adele D.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 32 (11), 1295-1313, doi,   ImpFact5: 2.356

Solvent Effects on the Actinic Step of Donor-Acceptor Stenhouse Adduct Photoswitching
Lerch, Michael M.; Di Donato, Mariangela; Laurent, Adele D.; Medved, Miroslav; Iagatti, Alessandro; Bussotti, Laura; Lapini, Andrea; Buma, Wybren Jan; Foggi, Paolo; Szymanski, Wiktor; Feringa, Ben L.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 57 (27), 8063-8068, doi,   ImpFact5: 12.102

Tailoring Photoisomerization Pathways in Donor-Acceptor Stenhouse Adducts: The Role of the Hydroxy Group
Lerch, Michael M.; Medved, Miroslav; Lapini, Andrea; Laurent, Adele D.; Iagatti, Alessandro; Bussotti, Laura; Szymanski, Wiktor; Buma, Wybren Jan; Foggi, Paolo; Di Donato, Mariangela; Feringa, Ben L.
JOURNAL OF PHYSICAL CHEMISTRY A, 122 (4), 955-964, doi,   ImpFact5: 2.836

Expanding the Breadth of 4-Amino-1,8-naphthalimide Photophysical Properties through Substitution of the Naphthalimide Core
Leslie, Kathryn G.; Jacquemin, Denis; New, Elizabeth J.; Jolliffe, Katrina A.
CHEMISTRY-A EUROPEAN JOURNAL, 24 (21), 5569-5573, doi,   ImpFact5: 5.16

Theoretical 0-0 Energies with Chemical Accuracy
Loos, Pierre-Francois; Galland, Nicolas; Jacquemin, Denis
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9 (16), 4646-4651, doi,   ImpFact5: 8.709

A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks
Loos, Pierre-Francois; Scemama, Anthony; Blondel, Aymeric; Garniron, Yann; Caffarel, Michel; Jacquemin, Denis
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14 (8), 4360-4379, doi,   ImpFact5: 5.399

Iron(III) coordination properties of ladanein, a flavone lead with a broad-spectrum antiviral activity
Martin-Benlloch, X.; Novodomska, A.; Jacquemin, D.; Davioud-Charvet, E.; Elhabiri, M.
NEW JOURNAL OF CHEMISTRY, 42 (10), 8074-8087, doi,   ImpFact5: 3.201

A luminescent [Pd4Ru8](24+) supramolecular cage
Martir, Diego Rota; Cordes, David B.; Slawin, Alexandra M. Z.; Escudero, Daniel; Jacquemin, Denis; Warriner, Stuart L.; Zysman-Colman, Eli
CHEMICAL COMMUNICATIONS, 54 (47), 6016-6019, doi,   ImpFact5: 6.29

An extended excited-state intramolecular proton transfer (ESIPT) emitter for random lasing applications
Massue, Julien; Felouat, Abdellah; Verite, Pauline M.; Jacquemin, Denis; Cyprych, Konrad; Durko, Martyna; Sznitko, Lech; Mysliwiec, Jaroslaw; Ulrich, Gilles
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20 (30), 19958-19963, doi,   ImpFact5: 3.906

Molecular Engineering of Excited-state Intramolecular Proton Transfer (ESIPT) Dual and Triple Emitters
Massue, Julien; Jacquemin, Denis; Ulrich, Gilles
CHEMISTRY LETTERS, 47 (9), 1083-1089, doi,   ImpFact5: 1.625

Sulfoximine derivative, sulfoxaflor, activates imidacloprid-sensitive nicotinic acetylcholine receptors on insect neurosecretory cells
Moambi, Basile; Houchat, Jean-Noel; Cartereau, Alison; Mathe-Allainmat, Monique; Lebreton, Jacques; Graton, Jerome; Le Questel, Jean-Yves; Thany, Steeve
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, (256), -, doi,   ImpFact5: not available

Controlling the canonical/zwitterionic balance through intramolecular proton transfer: a strategy for vapochromism
Pascal, Simon; Lavaud, Lucien; Azarias, Cloe; Canard, Gabriel; Giorgi, Michel; Jacquemin, Denis; Siri, Olivier
MATERIALS CHEMISTRY FRONTIERS, 2 (9), 1618-1625, doi,   ImpFact5: not available

Searching for new borondifluoride beta-diketonate complexes with enhanced absorption/emission properties using ab initio tools
Ponce-Vargas, Miguel; Stefane, Bogdan; Zaborova, Elena; Fages, Frederic; D'Aleo, Anthony; Jacquemin, Denis; Le Guennic, Boris
DYES AND PIGMENTS, (155), 59-67, doi,   ImpFact5: 3.767

Electronic Communication between two [10]cycloparaphenylenes and Bis(azafullerene) (C59N)(2) Induced by Cooperative Complexation
Rio, Jeremy; Beeck, Sebastian; Rotas, Georgios; Ahles, Sebastian; Jacquemin, Denis; Tagmatarchis, Nikos; Ewels, Chris; Wegner, Hermann A.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 57 (23), 6930-6934, doi,   ImpFact5: 12.102

Bidirectional Solvatofluorochromism of a Pyrrolo[3,2-b]pyrrole-Diketopyrrolopyrrole Hybrid
Ryu, Hye Gun; Mayther, Maximillian F.; Tamayo, Jesse; Azarias, Cloe; Espinoza, Eli M.; Banasiewicz, Marzena; Lukasiewicz, Lukasz G.; Poronik, Yevgen M.; Jeiewski, Artur; Clark, John; Derr, James B.; Ahn, Kyo Han; Gryko, Daniel T.; Jacquemin, Denis; Vullev, Valentine I.
JOURNAL OF PHYSICAL CHEMISTRY C, 122 (25), 13424-13434, doi,   ImpFact5: 4.484

Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes
Scemama, Anthony; Benali, Anouar; Jacquemin, Denis; Caffarel, Michel; Loos, Pierre-Francois
JOURNAL OF CHEMICAL PHYSICS, 149 (3), -, doi,   ImpFact5: 2.843

Synthesis of Bis(arylethynyl)pyrrolo[3,2-b]pyrroles and Effect of Intramolecular Charge Transfer on Their Photophysical Behavior.
Tasior, Mariusz; Clermont, Guillaume; Blanchard-Desce, Mireille; Jacquemin, Denis; Gryko, Daniel T
CHEMISTRY (WEINHEIM AN DER BERGSTRASSE, GERMANY), (), -, doi,   ImpFact5: not available

Theoretical spectroscopy of a NIR-absorbing benziphthalocyanine dye
Verite, Pauline M.; Azarias, Cloe; Jacquemin, Denis
THEORETICAL CHEMISTRY ACCOUNTS, 137 (4), -, doi,   ImpFact5: 1.545

Unexpected Nucleophilic Substitution Reaction of BODIPY: Preparation of the BODIPY-TEMPO Triad Showing Radical-Enhanced Intersystem Crossing
Xu, Kejing; Sukhanov, Andrey A.; Zhao, Yingjie; Zhao, Jianzhang; Ji, Wei; Peng, Xiaojun; Escudero, Daniel; Jacquemin, Denis; Voronkova, Violeta K.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, (7), 885-895, doi,   ImpFact5: 2.882

General Approach To Compute Phosphorescent OLED Efficiency
Zhang, Xu; Jacquemin, Denis; Peng, Qian; Shuai, Zhigang; Escudero, Daniel
JOURNAL OF PHYSICAL CHEMISTRY C, 122 (11), 6340-6347, doi,   ImpFact5: 4.484

Photochromic DTE-Substituted-1,3-di(2-pyridyl)benzene Platinum(II) Complexes: Photomodulation of Luminescence and Second-Order Nonlinear Optical Properties
Zhao, Hong; Garoni, Eleonora; Roisnel, Thierry; Colombo, Alessia; Dragonetti, Claudia; Marinotto, Daniele; Righetto, Stefania; Roberto, Dominique; Jacquemin, Denis; Boixel, Julien; Guerchais, Veronique
INORGANIC CHEMISTRY, 57 (12), 7051-7063, doi,   ImpFact5: 4.7

 2019   2018   2016   2015   2014   2013   2012   2011   2010   

Publications 2017 (nombre: 53, impact factor moyenné: )

The bonding picture in hypervalent XF3 (X=Cl, Br, I, At) fluorides revisited with quantum chemical topology
Amaouch, Mohamed; Sergentu, Dumitru-Claudiu; Steinmetz, David; Maurice, Remi; Galland, Nicolas; Pilme, Julien
JOURNAL OF COMPUTATIONAL CHEMISTRY, 38 (32), 2753-2762, doi,   ImpFact5: 3.229

Bethe-Salpeter study of cationic dyes: Comparisons with ADC(2) and TD-DFT
Azarias, Cloe; Duchemin, Ivan; Blase, Xavier; Jacquemin, Denis
JOURNAL OF CHEMICAL PHYSICS, 146 (3), -, doi,   ImpFact5: 2.965

Calculations of n ->pi* Transition Energies: Comparisons Between TD-DFT, ADC, CC, CASPT2, and BSE/GW Descriptions
Azarias, Cloe; Habert, Chloe; Budzak, Simon; Blase, Xavier; Duchemin, Ivan; Jacquemin, Denis
JOURNAL OF PHYSICAL CHEMISTRY A, 121 (32), 6122-6134, doi,   ImpFact5: 2.847

Structural and Optical Properties of Subporphyrinoids: A TD-DFT Study
Azarias, Cloe; Pawelek, Mylene; Jacquemin, Denis
JOURNAL OF PHYSICAL CHEMISTRY A, 121 (22), 4306-4317, doi,   ImpFact5: 2.847

Modeling excitation energy transfer in multi-BODIPY architectures
Azarias, Cloe; Russo, Roberto; Cupellini, Lorenzo; Mennucci, Benedetta; Jacquemin, Denis
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19 (9), 6443-6453, doi,   ImpFact5: 4.123

Exploring the excited-states of squaraine dyes with TD-DFT, SOS-CIS(D) and ADC(2)
Bassal, Fadel; Laurent, Adele D.; Le Guennic, Boris; Jacquemin, Denis
DYES AND PIGMENTS, (138), 169-175, doi,   ImpFact5: 3.473

Quantifying the Performances of DFT for Predicting Vibrationally Resolved Optical Spectra: Asymmetric Fluoroborate Dyes as Working Examples
Bednarska, Joanna; Zalesny, Robert; Bartkowiak, Wojciech; Osmialowski, Borys; Medved, Miroslav; Jacquemin, Denis
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13 (9), 4347-4356, doi,   ImpFact5: 5.245

An ab initio investigation of photoswitches adsorbed onto metal oxide surfaces: the case of donor-acceptor Stenhouse adduct photochromes on TiO2 anatase
Belhboub, Anouar; Boucher, Florent; Jacquemin, Denis
JOURNAL OF MATERIALS CHEMISTRY C, 5 (7), 1624-1631, doi,   ImpFact5: 5.256

Triplet state CPL active helicene-dithiolene platinum bipyridine complexes
Biet, Thomas; Cauchy, Thomas; Sun, Qinchao; Ding, Jie; Hauser, Andreas; Oulevey, Patric; Burgi, Thomas; Jacquemin, Denis; Vanthuyne, Nicolas; Crassous, Jeanne; Avarvari, Narcis
CHEMICAL COMMUNICATIONS, 53 (66), 9210-9213, doi,   ImpFact5: 6.319

Exploring the Solvatochromism of Betaine 30 with Ab Initio Tools: From Accurate Gas-Phase Calculations to Implicit and Explicit Solvation Models
Budzak, Simon; Jaunet-Lahary, Titouan; Laurent, Adele D.; Laurence, Christian; Medved, Miroslav; Jacquemin, Denis
CHEMISTRY-A EUROPEAN JOURNAL, 23 (17), 4108-4119, doi,   ImpFact5: 5.317

Accurate Excited-State Geometries: A CASPT2 and Coupled-Cluster Reference Database for Small Molecules
Budzak, Simon; Scalmani, Giovanni; Jacquemin, Denis
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13 (12), 6237-6252, doi,   ImpFact5: 5.245

Influence of the electron donor groups on the optical and electrochemical properties of borondifluoride complexes of curcuminoid derivatives: a joint theoretical and experimental study
Canard, Gabriel; Ponce-Vargas, Miguel; Jacquemin, Denis; Le Guennic, Boris; Felouat, Abdellah; Rivoal, Morgane; Zaborova, Elena; D'Aleo, Anthony; Fages, Frederic
RSC ADVANCES, 7 (17), 10132-10142, doi,   ImpFact5: 3.108

Straightforward metal-free synthesis of an azacalix[6]arene forming a host-guest complex with fullerene C-60
Chen, Zhongrui; Canard, Gabriel; Azarias, Cloe; Jacquemin, Denis; Siri, Olivier
NEW JOURNAL OF CHEMISTRY, 41 (13), 5284-5290, doi,   ImpFact5: 3.269

EPR interpretation, magnetism and biological study of a Cu(II) dinuclear complex assisted by a schiff base precursor
Das, Kuheli; Patra, Chiranjit; Sen, Chandana; Datta, Amitabha; Massera, Chiara; Garribba, Eugenio; El Fallah, Mohamed Salah; Beyene, Belete B.; Hung, Chen-Hsiung; Sinha, Chittaranjan; Askun, Tulin; Celikboyun, Pinar; Escudero, Daniel; Frontera, Antonio
JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY, 22 (4), 481-495, doi,   ImpFact5: 2.894

Shedding Light on the Photoisomerization Pathway of Donor-Acceptor Stenhouse Adducts
Di Donato, Mariangela; Lerch, Michael M.; Lapini, Andrea; Laurent, Adele D.; Iagatti, Alessandro; Bussotti, Laura; Ihrig, Svante P.; Medved, Miroslav; Jacquemin, Denis; Szymanski, Wiktor; Buma, Wybren Jan; Foggi, Paolo; Feringa, Ben L.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139 (44), 15596-15599, doi,   ImpFact5: 13.858

Modeling the Photochrome-TiO2 Interface with Bethe-Salpeter and Time-Dependent Density Functional Theory Methods
Escudero, Daniel; Duchemin, Ivan; Blase, Xavier; Jacquemin, Denis
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8 (5), 936-940, doi,   ImpFact5: 9.353

A Blue Diketopyrrolopyrrole Sensitizer with High Efficiency in Nickel-Oxide-based Dye-Sensitized Solar Cells
Farre, Yoann; Raissi, Mahfoudh; Fihey, Arnaud; Pellegrin, Yann; Blart, Errol; Jacquemin, Denis; Odobel, Fabrice
CHEMSUSCHEM, 10 (12), 2618-2625, doi,   ImpFact5: 7.226

Is energy transfer limiting multiphotochromism? answers from ab initio quantifications
Fihey, Arnaud; Russo, Roberto; Cupellini, Lorenzo; Jacquemin, Denis; Mennucci, Benedetta
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19 (3), 2044-2052, doi,   ImpFact5: 4.123

Phosphonate-Mediated Immobilization of Rhodium/Bipyridine Hydrogenation Catalysts.
Forato, Florian; Belhboub, Anouar; Monot, Julien; Petit, Marc; Benoit, Roland; Sarou-Kanian, Vincent; Fayon, Franck; Jacquemin, Denis; Queffelec, Clemence; Bujoli, Bruno
CHEMISTRY (WEINHEIM AN DER BERGSTRASSE, GERMANY), (), -, doi,   ImpFact5: not available

Synthesis and Characterization of Ruffled Phosphorus meso-Ester Corroles
Gao, Di; Azarias, Cloe; D'Aleo, Anthony; Giorgi, Michel; Siri, Olivier; Balaban, Teodor Silviu; Jacquemin, Denis; Canard, Gabriel
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2017 (4), 780-788, doi,   ImpFact5: 2.444

The voltage-sensitive dye RH421 detects a Na+,K+-ATPase conformational change at the membrane surface
Garcia, Alvaro; Pratap, Promod R.; Luepfert, Christian; Cornelius, Flemming; Jacquemin, Denis; Lev, Bogdan; Allen, Toby W.; Clarke, Ronald J.
BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES, 1859 (5), 813-823, doi,   ImpFact5: 3.498

Photophysical Properties of Phenacylphenantridine Difluoroboranyls: Effect of Substituent and Double Benzannulation
Grabarz, Anna Maria; Jedrzejewska, Beata; Zakrzewska, Anna; Zalesny, Robert; Laurent, Adele D.; Jacquemin, Denis; Ognaialowski, Borys
JOURNAL OF ORGANIC CHEMISTRY, 82 (3), 1529-1537, doi,   ImpFact5: 4.849

Influence of Alcohol beta-Fluorination on Hydrogen-Bond Acidity of Conformationally Flexible Substrates
Graton, Jerome; Compain, Guillaume; Besseau, Francois; Bogdan, Elena; Watts, Joseph M.; Mtashobya, Lewis; Wang, Zhong; Weymouth-Wilson, Alex; Galland, Nicolas; Le Questel, Jean-Yves; Linclau, Bruno
CHEMISTRY-A EUROPEAN JOURNAL, 23 (12), 2811-2819, doi,   ImpFact5: 5.317

Excited state gradients for a state-specific continuum solvation approach: The vertical excitation model within a Lagrangian TDDFT formulation.
Guido, Ciro Achille; Scalmani, Giovanni; Mennucci, Benedetta; Jacquemin, Denis
THE JOURNAL OF CHEMICAL PHYSICS, 146 (20), 204106-204106, doi,   ImpFact5: 2.907

Excited state gradients for a state-specific continuum solvation approach: The vertical excitation model within a Lagrangian TDDFT formulation
Guido, Ciro Achille; Scalmani, Giovanni; Mennucci, Benedetta; Jacquemin, Denis
JOURNAL OF CHEMICAL PHYSICS, 146 (20), -, doi,   ImpFact5: 2.965

Phosphorescent platinum(II) complexes bearing pentafluorosulfanyl substituted cyclometalating ligands
Henwood, Adam F.; Webster, James; Cordes, David; Slawin, Alexandra M. Z.; Jacquemin, Denis; Zysman-Colman, Eli
RSC ADVANCES, 7 (41), 25566-25574, doi,   ImpFact5: 3.108

On the Fine-Tuning of the Excited-State Intramolecular Proton Transfer (ESIPT) Process in 2-(2 '-Hydroxybenzofuran)benzazole (HBBX) Dyes
Heyer, Elodie; Benelhadj, Karima; Budzak, Simon; Jacquemin, Denis; Massue, Julien; Ulrich, Gilles
CHEMISTRY-A EUROPEAN JOURNAL, 23 (30), 7324-7336, doi,   ImpFact5: 5.317

An Unprecedented Family of Luminescent Iridium(III) Complexes Bearing a Six-Membered Chelated Tridentate (CNC)-N-boolean AND-C-boolean AND Ligand
Hierlinger, Claus; Roisnel, Thierry; Cordes, David B.; Slawin, Alexandra M. Z.; Jacquemin, Denis; Guerchais, Veronique; Zysman-Colman, Eli
INORGANIC CHEMISTRY, 56 (9), 5182-5188, doi,   ImpFact5: 4.857

N,N'-Disubstituted Indigos as Readily Available Red-Light Photoswitches with Tunable Thermal Half-Lives
Huang, Chung-Yang; Bonasera, Aurelio; Hristov, Lachezar; Garmshausen, Yves; Schmidt, Bernd M.; Jacquemin, Denis; Hecht, Stefan
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139 (42), 15205-15211, doi,   ImpFact5: 13.858

Is the Bethe-Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD
Jacquemin, Denis; Duchemin, Ivan; Blase, Xavier
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8 (7), 1524-1529, doi,   ImpFact5: 9.353

Benchmark of Bethe-Salpeter for Triplet Excited-States
Jacquemin, Denis; Duchemin, Ivan; Blondel, Aymeric; Blase, Xavier
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13 (2), 767-783, doi,   ImpFact5: 5.245

The short device lifetimes of blue PhOLEDs: insights into the photostability of blue Ir(III) complexes
Jacquemin, Denis; Escudero, Daniel
CHEMICAL SCIENCE, 8 (11), 7844-7850, doi,   ImpFact5: 8.668

Synthesis, structure and photophysical properties of NIR aza-BODIPYs with -F/-N-3/NH2 groups at 1,7-positions
Jiang, Xin-Dong; Guan, Jian; Zhao, Jiuli; Le Guennic, Boris; Jacquemin, Denis; Zhang, Zhigang; Chen, Shangdong; Xiao, Linjiu
DYES AND PIGMENTS, (136), 619-626, doi,   ImpFact5: 3.473

Di- vs. tetra-substituted quinonediimines: a drastic effect on coordination chemistry
Lavaud, Lucien; Chen, Zhongrui; Elhabiri, Mourad; Jacquemin, Denis; Canard, Gabriel; Siri, Olivier
DALTON TRANSACTIONS, 46 (38), 12794-12803, doi,   ImpFact5: 4.029

Investigating the optical properties of BOIMPY dyes using ab initio tools
Le Guennic, Boris; Scalmani, Giovanni; Frisch, Michael J.; Laurent, Adele D.; Jacquemin, Denis
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19 (16), 10554-10561, doi,   ImpFact5: 4.123

Correlated electron-hole mechanism for molecular doping in organic semiconductors
Li, Jing; D'Avino, Gabriele; Pershin, Anton; Jacquemin, Denis; Duchemin, Ivan; Beljonne, David; Blase, Xavier
PHYSICAL REVIEW MATERIALS, 1 (2), -, doi,   ImpFact5: not available

Symmetry Breaking in Pyrrolo[3,2-b]pyrroles: Synthesis, Solvatofluorochromism and Two-photon Absorption
Lukasiewicz, Lukasz G.; Ryu, Hye Gun; Mikhaylov, Alexander; Azarias, Cloe; Banasiewicz, Marzena; Kozankiewicz, Boleslaw; Ahn, Kyo Han; Jacquemin, Denis; Rebane, Aleksander; Gryko, Daniel T.
CHEMISTRY-AN ASIAN JOURNAL, 12 (14), 1736-1748, doi,   ImpFact5: 4.083

On the structures, spin states, and optical properties of titanium, platinum, and iron azacalixphyrins: a DFT study
Marchand, Gabriel; Siri, Olivier; Jacquemin, Denis
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19 (24), 15903-15913, doi,   ImpFact5: 4.123

Photoinduced electron transfer in supramolecular ruthenium-porphyrin assemblies
Martir, Diego Rota; Averardi, Mattia; Escudero, Daniel; Jacquemin, Denis; Zysman-Colman, Eli
DALTON TRANSACTIONS, 46 (7), 2255-2262, doi,   ImpFact5: 4.029

Homochiral Emissive Lambda(8)- and Delta(8)-[Ir8Pd4](16+) Supramolecular Cages
Martir, Diego Rota; Escudero, Daniel; Jacquemin, Denis; Cordes, David B.; Slawin, Alexandra M. Z.; Fruchtl, Herbert A.; Warriner, Stuart L.; Zysman-Colman, Eli
CHEMISTRY-A EUROPEAN JOURNAL, 23 (57), 14358-14366, doi,   ImpFact5: 5.317

Keto-polymethines: a versatile class of dyes with outstanding spectroscopic properties for in cellulo and in vivo two-photon microscopy imaging
Pascal, Simon; Denis-Quanquin, Sandrine; Appaix, Florence; Duperray, Alain; Grichine, Alexei; Le Guennic, Boris; Jacquemin, Denis; Cuny, Jerome; Chi, San-Hui; Perry, Joseph W.; van der Sanden, Boudewijn; Monnereau, Cyrille; Andraud, Chantal; Maury, Olivier
CHEMICAL SCIENCE, 8 (1), 381-394, doi,   ImpFact5: 8.668

Exposing the G-quadruplex to electric fields: the role played by telomeres in the propagation of DNA errors
Pedro Ceron-Carrasco, Jose; Jacquemin, Denis
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19 (14), 9358-9365, doi,   ImpFact5: 4.123

Tuning the Optical Properties of Phenanthriplatin: Towards New Photoactivatable Analogues
Pedro Ceron-Carrasco, Jose; Jacquemin, Denis
CHEMPHOTOCHEM, 1 (11), 504-512, doi,   ImpFact5: not available

Theoretical investigation of the photochromic properties of [2.2] paracyclophane-bridged imidazole dimers and bis(imidazole) dimers
Perrier, Aurelie; Jacquemin, Denis
TETRAHEDRON, 73 (33), 4936-4949, doi,   ImpFact5: 2.651

Combined TD-DFT-SOS-CIS(D) Study of BOPHY Derivatives with Potential Application in Biosensing
Ponce-Vargas, Miguel; Azarias, Cloe; Jacquemin, Denis; Le Guennic, Boris
JOURNAL OF PHYSICAL CHEMISTRY B, 121 (48), 10850-10858, doi,   ImpFact5: 3.177

2,5-Bis(azulenyl) pyrrolo[3,2-b] pyrroles - the key influence of the linkage position on the linear and nonlinear optical properties
Poronik, Yevgen M.; Mazur, Leszek M.; Samoc, Marek; Jacquemin, Denis; Gryko, Daniel T.
JOURNAL OF MATERIALS CHEMISTRY C, 5 (10), 2620-2628, doi,   ImpFact5: 5.256

A Study of Intramolecular Hydrogen Bonding in Levoglucosan Derivatives
Quiquempoix, Lucas; Bogdan, Elena; Wells, Neil J.; Le Questel, Jean-Yves; Graton, Jerome; Linclau, Bruno
MOLECULES, 22 (4), -, doi,   ImpFact5: 2.861

Metrics for Molecular Electronic Excitations: A Comparison between Orbital- and Density-Based Descriptors
Savarese, Marika; Guido, Ciro Achille; Bremond, Eric; Ciofini, Ilaria; Adamo, Carlo
JOURNAL OF PHYSICAL CHEMISTRY A, 121 (40), 7543-7549, doi,   ImpFact5: 2.847

Ethynylene-analogues of hemicurcuminoids: Synthesis and ground- and excited properties of their boron difluoride complexes
Stefane, Bogdan; Pozgan, Franc; Kim, Eunsun; Choi, Eunyoung; Ribierre, Jean-Charles; Wu, Jeong Weon; Ponce-Vargas, Miguel; Le Guennic, Boris; Jacquemin, Denis; Canard, Gabriel; Zaborova, Elena; Fages, Frederic; D'Aleo, Anthony
DYES AND PIGMENTS, (141), 38-47, doi,   ImpFact5: 3.473

Targeted radionuclide therapy with astatine-211: Oxidative dehalogenation of astatobenzoate conjugates
Teze, David; Sergentu, Dumitru-Claudiu; Kalichuk, Valentina; Barbet, Jacques; Deniaud, David; Galland, Nicolas; Maurice, Remi; Montavon, Gilles
SCIENTIFIC REPORTS, (7), -, doi,   ImpFact5: 4.259

Arylazoindazole Photoswitches: Facile Synthesis and Functionalization via SNAr Substitution
Travieso-Puente, Raquel; Budzak, Simon; Chen, Juan; Stacko, Peter; Jastrzebski, Johann T. B. H.; Jacquemin, Denis; Otten, Edwin
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139 (9), 3328-3331, doi,   ImpFact5: 13.858

Ultrafast Excited-State Dynamics in Cyclometalated Ir(III) Complexes Coordinated with Perylenebisimide and Its pi-Radical Anion Ligands
Yang, Wenbo; Ashwood, Brennan; Zhao, Jianzhang; Ji, Wei; Escudero, Daniel; Jacquemin, Denis; Crespo-Hernandez, Carlos E.
JOURNAL OF PHYSICAL CHEMISTRY C, 121 (39), 21184-21198, doi,   ImpFact5: 4.536

Tuning the Spectroscopic Properties of Ratiometric Fluorescent Metal Indicators: Experimental and Computational Studies on Magfura-2 and Analogues
Zhang, Guangqian; Jacquemin, Denis; Buccella, Daniela
JOURNAL OF PHYSICAL CHEMISTRY B, 121 (4), 696-705, doi,   ImpFact5: 3.177

 2019   2018   2017   2015   2014   2013   2012   2011   2010   

Publications 2016 (nombre: 59, impact factor moyenné: )

What can tell the quantum chemical topology on carbon-astatine bonds?
Amaouch, Mohamed; Montavon, Gilles; Galland, Nicolas; Pilme, Julien
MOLECULAR PHYSICS, 114 (7-8), 1326-1333, doi,   ImpFact5: 1.837

Trans-disubstituted benzodiazaporphyrin: A promising hybrid dye between porphyrin and phthalocyanine for application in dye-sensitized solar cells
Andrianov, Dmitry S.; Farre, Yoann; Chen, Kathy J.; Warnan, Julien; Planchat, Aurelien; Jacquemin, Denis; Cheprakov, Andrei V.; Odobel, Fabrice
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, (330), 186-194, doi,   ImpFact5: 2.477

At-211-labeled agents for alpha-immunotherapy: On the in vivo stability of astatine-agent bonds
Ayed, Tahra; Pilme, Julien; Teze, David; Bassal, Fadel; Barbet, Jacques; Cherel, Michel; Champion, Julie; Maurice, Remi; Montavon, Gilles; Galland, Nicolas
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, (116), 156-164, doi,   ImpFact5: 3.902

Tuning ESIPT fluorophores into dual emitters
Azarias, Cloe; Budzak, Simon; Laurent, Adele D.; Ulrich, Gilles; Jacquemin, Denis
CHEMICAL SCIENCE, 7 (6), 3763-3774, doi,   ImpFact5: 9.144

Elucidating the Nature of Carbazole-Porphyrinoids with First Principle Approaches
Azarias, Cloe; Jacquemin, Denis
JOURNAL OF PHYSICAL CHEMISTRY A, 120 (18), 2824-2831, doi,   ImpFact5: 2.883

Grafting Spiropyran Molecular Switches on TiO2: A First-Principles Study
Belhboub, Anouar; Boucher, Florent; Jacquemin, Denis
JOURNAL OF PHYSICAL CHEMISTRY C, 120 (32), 18281-18288, doi,   ImpFact5: 4.509

Radical Cyclisation of -Halo Aluminium Acetals: A Mechanistic Study
Beneteau, Romain; Boussonniere, Anne; Rouaud, Jean-Christophe; Lebreton, Jacques; Graton, Jerome; Jacquemin, Denis; Sebban, Muriel; Oulyadi, Hassan; Hamdoun, Ghanem; Hancock, Amber N.; Schiesser, Carl H.; Denes, Fabrice
CHEMISTRY-A EUROPEAN JOURNAL, 22 (14), 4809-4824, doi,   ImpFact5: 5.771

alpha-Fluoro-o-cresols: The Key Role of Intramolecular Hydrogen Bonding in Conformational Preference and Hydrogen-Bond Acidity
Bogdan, Elena; de Verneuil, Alexis Quarre; Besseau, Francois; Compain, Guillaume; Linclau, Bruno; Le Questel, Jean-Yves; Graton, Jerome
CHEMPHYSCHEM, 17 (17), 2702-2709, doi,   ImpFact5: 3.138

Contrasted photochromic and luminescent properties in dinuclear Pt(II) complexes linked through a central dithienylethene unit
Boixel, Julien; Zhu, Yifan; Le Bozec, Hubert; Benmensour, Mohamed Ali; Boucekkine, Abdou; Wong, Keith Man-Chung; Colombo, Alessia; Roberto, Dominique; Guerchais, Veronique; Jacquemin, Denis
CHEMICAL COMMUNICATIONS, 52 (63), 9833-9836, doi,   ImpFact5: 6.567

Physicochemical and Electronic Properties of Cationic [6]Helicenes: from Chemical and Electrochemical Stabilities to Far-Red (Polarized) Luminescence
Bosson, Johann; Labrador, Geraldine M.; Pascal, Simon; Miannay, Francois-Alexandre; Yushchenko, Oleksandr; Li, Haidong; Bouffier, Laurent; Sojic, Neso; Tovar, Roberto C.; Muller, Gilles; Jacquemin, Denis; Laurent, Adele D.; Le Guennic, Boris; Vauthey, Eric; Lacour, Jerome
CHEMISTRY-A EUROPEAN JOURNAL, 22 (51), 18394-18403, doi,   ImpFact5: 5.771

Optical properties of V-shaped bis-coumarins: Ab initio insights
Budzak, Simon; Charaf-Eddin, Azzam; Medved', Miroslav; Gryko, Daniel T.; Jacquemin, Denis
COMPUTATIONAL AND THEORETICAL CHEMISTRY, (1076), 57-64, doi,   ImpFact5: 1.403

Mechanism of Fluorescence Switching in One ESIPT-Based Al3+ Probe
Budzak, Simon; Jacquemin, Denis
JOURNAL OF PHYSICAL CHEMISTRY B, 120 (27), 6730-6738, doi,   ImpFact5: 3.187

Solvatochromic Shifts in UV-Vis Absorption Spectra: The Challenging Case of 4-Nitropyridine N-Oxide
Budzak, Simon; Laurent, Adele D.; Laurence, Christian; Medved, Miroslav; Jacquemin, Denis
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12 (4), 1919-1929, doi,   ImpFact5: 5.301

First computational step towards the understanding of the antioxidant activity of the Phycocyanobilin:Ferredoxin Oxidoreductase in complex with biliverdin IX alpha
Ceron-Carrasco, Jose P.; Jacquemin, Denis; Laurent, Adele D.
COMPUTATIONAL AND THEORETICAL CHEMISTRY, (1077), 58-64, doi,   ImpFact5: 1.403

Boron difluorides with formazanate ligands: redox-switchable fluorescent dyes with large stokes shifts
Chang, M. -C.; Chantzis, A.; Jacquemin, D.; Otten, E.
DALTON TRANSACTIONS, 45 (23), 9477-9484, doi,   ImpFact5: 4.177

Determining the most promising anchors for CuSCN: ab initio insights towards p-type DSSCs
Chen, Kathy J.; Laurent, Adele D.; Boucher, Florent; Odobel, Fabrice; Jacquemin, Denis
JOURNAL OF MATERIALS CHEMISTRY A, 4 (6), 2217-2227, doi,   ImpFact5: 8.262

N-Substituted Azacalixphyrins: Synthesis, Properties, and Self-Assembly
Chen, Zhongrui; Haddoub, Rose; Mahe, Jerome; Marchand, Gabriel; Jacquemin, Denis; Edzang, Judicaelle Andeme; Canard, Gabriel; Ferry, Daniel; Grauby, Olivier; Ranguis, Alain; Siri, Olivier
CHEMISTRY-A EUROPEAN JOURNAL, 22 (49), 17820-17832, doi,   ImpFact5: 5.771

Writing and erasing hidden optical information on covalently modified cellulose paper
d'Halluin, M.; Rull-Barrull, J.; Le Grognec, E.; Jacquemin, D.; Felpin, F. -X.
CHEMICAL COMMUNICATIONS, 52 (49), 7672-7675, doi,   ImpFact5: 6.567

Asymmetrical 1,3-Bis(heteroazolyl)benzene Platinum Complexes with Tunable Second-Order Non-Linear Optical Properties
Dang, Tung T.; Soule, Jean-Francois; Doucet, Henri; Benmensour, Mohamed Ali; Boucekkine, Abdou; Colombo, Alessia; Dragonetti, Claudia; Righetto, Stefania; Jacquemin, Denis; Boixel, Julien; Guerchais, Veronique
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, (29), 4774-4782, doi,   ImpFact5: 2.686

Heptavalent Neptunium in a Gas-Phase Complex: ((NpO3+)-O-VII)(NO3-)(2)
Dau, Phuong D.; Maurice, Remi; Renault, Eric; Gibson, John K.
INORGANIC CHEMISTRY, 55 (19), 9830-9837, doi,   ImpFact5: 4.82

Coumarin-Phosphine-Based Smart Probes for Tracking Biologically Relevant Metal Complexes: From Theoretical to Biological Investigations
Dondaine, Lucile; Escudero, Daniel; Ali, Moussa; Richard, Philippe; Denat, Franck; Bettaieb, All; Le Gendre, Pierre; Paul, Catherine; Jacquemin, Denis; Goze, Christine; Bodio, Ewen
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, (4), 545-553, doi,   ImpFact5: 2.686

Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach
Duchemin, Ivan; Jacquemin, Denis; Blase, Xavier
JOURNAL OF CHEMICAL PHYSICS, 144 (16), -, doi,   ImpFact5: 2.894

Second Generation of Diketopyrrolopyrrole Dyes for NiO-Based Dye-Sensitized Solar Cells
Farre, Yoann; Zhang, Lei; Pellegrin, Yann; Planchat, Aurelien; Blart, Errol; Boujtita, Mohammed; Hammarstrom, Leif; Jacquemin, Denis; Odobel, Fabrice
JOURNAL OF PHYSICAL CHEMISTRY C, 120 (15), 7923-7940, doi,   ImpFact5: 4.509

Investigating the properties of PODIPYs (phosphorus-dipyrromethene) with ab initio tools
Fihey, Arnaud; Favennec, Anthony; Le Guennic, Boris; Jacquemin, Denis
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18 (14), 9358-9366, doi,   ImpFact5: 4.449

Predictive Models for Halogen-bond Basicity of Binding Sites of Polyfunctional Molecules
Glavatskikh, Marta; Madzhidov, Timur; Solov'ev, Vitaly; Marcou, Gilles; Horvath, Dragos; Graton, Jerome; Le Questel, Jean-Yves; Varnek, Alexandre
MOLECULAR INFORMATICS, 35 (2), 70-80, doi,   ImpFact5: 1.57

The Influence of the pi-Conjugated Spacer on Photophysical Properties of Difluoroboranyls Derived from Amides Carrying a Donor Group
Grabarz, Anna Maria; Laurent, Adele D.; Jedrzejewska, Beata; Zakrzewska, Anna; Jacquemin, Denis; Osmialowski, Borys
JOURNAL OF ORGANIC CHEMISTRY, 81 (6), 2280-2292, doi,   ImpFact5: 4.785

Hydrogen-Bond Accepting Properties of New Heteroaromatic Ring Chemical Motifs: A Theoretical Study
Graton, Jerome; Le Questel, Jean-Yves; Maxwell, Peter; Popelier, Paul
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 56 (2), 322-334, doi,   ImpFact5: 3.657

The Heaviest Possible Ternary Trihalogen Species, IAtBr-, Evidenced in Aqueous Solution: An Experimental Performance Driven by Computations
Guo, Ning; Sergentu, Dumitru-Claudiu; Teze, David; Champion, Julie; Montavon, Gilles; Galland, Nicolas; Maurice, Remi
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 55 (49), 15369-15372, doi,   ImpFact5: 11.709

1H NMR and computational studies of the conformations in solution of one host/guest complex formed with an usnic acid tweezer and 2,4,7-trinitro-9-fluorenone (TNF)
Hitti, Eric; Legouin, Beatrice; Graton, Jerome; Jacquemin, Denis; Uriac, Philippe
TETRAHEDRON, 72 (22), 2890-2894, doi,   ImpFact5: 2.645

Parameterization of the ReaxFF Reactive Force Field for a Proline-Catalyzed Aldol Reaction
Hubin, Pierre O.; Jacquemin, Denis; Leherte, Laurence; Vercauteren, Daniel P.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 37 (29), 2564-2572, doi,   ImpFact5: 3.648

Excited-State Dipole and Quadrupole Moments: TD-DFT versus CC2
Jacquemin, Denis
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12 (8), 3993-4003, doi,   ImpFact5: 5.301

Assessment of the convergence of partially self-consistent BSE/GW calculations
Jacquemin, Denis; Duchemin, Ivan; Blase, Xavier
MOLECULAR PHYSICS, 114 (7-8), 957-967, doi,   ImpFact5: 1.837

Assessment of the Accuracy of the Bethe-Salpeter (BSE/GW) Oscillator Strengths
Jacquemin, Denis; Duchemin, Ivan; Blondel, Aymeric; Blase, Xavier
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12 (8), 3969-3981, doi,   ImpFact5: 5.301

A Joint Theoretical and Experimental Study of the Behavior of the DIDS Inhibitor and its Derivatives
Jaunet-Lahary, Titouan; Goupille, Anais; Jacquemin, Denis; Fleury, Fabrice; Graton, Jerome; Laurent, Adele D.
CHEMPHYSCHEM, 17 (15), 2434-2445, doi,   ImpFact5: 3.138

Synthesis and Photophysical Properties of Novel Donor-Acceptor N-(Pyridin-2-yl)-Substituted Benzo(thio)amides and Their Difluoroboranyl Derivatives
Jedrzejewska, Beata; Zakrzewska, Anna; Mloston, Grzegorz; Budzak, Simon; Mroczynska, Karina; Grabarz, Anna M.; Kaczorowska, Malgorzata A.; Jacquemin, Denis; Osmialowski, Borys
JOURNAL OF PHYSICAL CHEMISTRY A, 120 (24), 4116-4123, doi,   ImpFact5: 2.883

Singlet oxygen generation properties of isometrically dibromated thienyl-containing aza-BODIPYs
Jiang, Xin-Dong; Li, Shuang; Le Guennic, Boris; Jacquemin, Denis; Escudero, Daniel; Xiao, Linjiu
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18 (48), 32686-32690, doi,   ImpFact5: 4.449

Boron Difluoride Curcuminoid Fluorophores with Enhanced Two-Photon Excited Fluorescence Emission and Versatile Living-Cell Imaging Properties
Kamada, Kenji; Namikawa, Tomotaka; Senatore, Sebastien; Matthews, Cedric; Lenne, Pierre-Francois; Maury, Olivier; Andraud, Chantal; Ponce-Vargas, Miguel; Le Guennic, Boris; Jacquemin, Denis; Agbo, Peter; An, Dahlia D.; Gauny, Stacey S.; Liu, Xin; Abergel, Rebecca J.; Fages, Frederic; D'Aleo, Anthony
CHEMISTRY-A EUROPEAN JOURNAL, 22 (15), 5219-5232, doi,   ImpFact5: 5.771

Borondifluoride complexes of hemicurcuminoids as bio-inspired push-pull dyes for bioimaging
Kim, Eunsun; Felouat, Abdellah; Zaborova, Elena; Ribierre, Jean-Charles; Wu, Jeong Weon; Senatore, Sebastien; Matthews, Cedric; Lenne, Pierre-Francois; Baffert, Carole; Karapetyan, Artak; Giorgi, Michel; Jacquemin, Denis; Ponce-Vargas, Miguel; Le Guennic, Boris; Fages, Frederic; D'Aleo, Anthony
ORGANIC & BIOMOLECULAR CHEMISTRY, 14 (4), 1311-1324, doi,   ImpFact5: 3.559

Theoretical spectroscopy of BASHY dyes
Laurent, Adele D.; Le Guennic, Boris; Jacquemin, Denis
THEORETICAL CHEMISTRY ACCOUNTS, 135 (7), -, doi,   ImpFact5: 1.806

Using Time-Dependent Density Functional Theory to Probe the Nature of Donor-Acceptor Stenhouse Adduct Photochromes
Laurent, Adele D.; Medved, Miroslav; Jacquemin, Denis
CHEMPHYSCHEM, 17 (12), 1846-1851, doi,   ImpFact5: 3.138

Formazanate boron difluoride dyes: discrepancies between TD-DFT and wavefunction descriptions
Laurent, Adele D.; Otten, Edwin; Le Guennic, Boris; Jacquemin, Denis
JOURNAL OF MOLECULAR MODELING, 22 (11), -, doi,   ImpFact5: 1.438

Minor Pyranonaphthoquinones from the Apothecia of the Lichen Ophioparma ventosa
Le Pogam, Pierre; Le Lamer, Anne-Cecile; Siva, Bandi; Legouin, Beatrice; Bondon, Arnaud; Graton, Jerome; Jacquemin, Denis; Rouaud, Isabelle; Ferron, Solenn; Obermayer, Walter; Babu, K. Suresh; Boustie, Joel
JOURNAL OF NATURAL PRODUCTS, 79 (4), 1005-1011, doi,   ImpFact5: 3.662

Understanding the tautomerism in azacalixphyrins
Marchand, Gabriel; Giraudeau, Patrick; Chen, Zhongrui; Elhabiri, Mourad; Siri, Olivier; Jacquemin, Denis
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18 (14), 9608-9615, doi,   ImpFact5: 4.449

Effects of chemical substitutions on the properties of azacalixphyrins: a first-principles study
Marchand, Gabriel; Siri, Olivier; Jacquemin, Denis
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18 (39), 27308-27316, doi,   ImpFact5: 4.449

Exploring the self-assembly and energy transfer of dynamic supramolecular iridium-porphyrin systems
Martir, Diego Rota; Hedley, Gordon J.; Cordes, David B.; Slawin, Alexandra M. Z.; Escudero, Daniel; Jacquemin, Denis; Kosikova, Tamara; Philp, Douglas; Dawson, Daniel M.; Ashbrook, Sharon E.; Samuel, Ifor D. W.; Zysman-Colman, Eli
DALTON TRANSACTIONS, 45 (43), 17195-17205, doi,   ImpFact5: 4.177

Accidental degeneracy in the spiropyran radical cation: charge transfer between two orthogonal rings inducing ultra-efficient reactivity
Mendive-Tapia, David; Kortekaas, Luuk; Steen, Jorn D.; Perrier, Aurelie; Lasorne, Benjamin; Browne, Wesley R.; Jacquemin, Denis
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18 (45), 31244-31253, doi,   ImpFact5: 4.449

Computational investigation on the switching efficiency of diarylethene: Comparison between the first hyperpolarizability and exchange interaction
Nishizawa, Shohei; Fihey, Arnaud; Jacquemin, Denis; Matsuda, Kenji
CHEMICAL PHYSICS LETTERS, (659), 258-262, doi,   ImpFact5: 1.86

Zwitterionic [4] helicene: a water-soluble and reversible pH-triggered ECD/CPL chiroptical switch in the UV and red spectral regions
Pascal, Simon; Besnard, Celine; Zinna, Francesco; Di Bari, Lorenzo; Le Guennic, Boris; Jacquemin, Denis; Lacour, Jerome
ORGANIC & BIOMOLECULAR CHEMISTRY, 14 (20), 4590-4594, doi,   ImpFact5: 3.559

Low-Lying pi pi* States of Heteroaromatic Molecules: A Challenge for Excited State Methods
Prlj, Antonio; Eugenia Sandoval-Salinas, Maria; Casanova, David; Jacquemin, Denis; Corminboeuf, Clemence
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12 (6), 2652-2660, doi,   ImpFact5: 5.301

Highly fluorescent extended 2-(2 '-hydroxyphenyl)benzazole dyes: synthesis, optical properties and first-principle calculations
Raoui, Mohamed; Massue, Julien; Azarias, Cloe; Jacquemin, Denis; Ulrich, Gilles
CHEMICAL COMMUNICATIONS, 52 (59), 9216-9219, doi,   ImpFact5: 6.567

Structural, dynamical, and transport properties of the hydrated halides: How do At- bulk properties compare with those of the other halides, from F- to I-?
Real, Florent; Gomes, Andre Severo Pereira; Martinez, Yansel Omar Guerrero; Ayed, Tahra; Galland, Nicolas; Masella, Michel; Vallet, Valerie
JOURNAL OF CHEMICAL PHYSICS, 144 (12), -, doi,   ImpFact5: 2.894

Theoretical Quantification of the Modified Photoactivity of Photochromes Grafted on Metallic Nanoparticles
Russo, Roberto; Fihey, Arnaud; Mennucci, Benedetta; Jacquemin, Denis
JOURNAL OF PHYSICAL CHEMISTRY C, 120 (38), 21827-21836, doi,   ImpFact5: 4.509

Going beyond the vertical approximation with time-dependent density functional theory
Santoro, Fabrizio; Jacquemin, Denis
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 6 (5), 460-486, doi,   ImpFact5: 10.234

Scrutinizing "Invisible" Astatine: A Challenge for Modern Density Functionals
Sergentu, Dumitru-Claudiu; David, Gregoire; Montavon, Gilles; Maurice, Remi; Galland, Nicolas
JOURNAL OF COMPUTATIONAL CHEMISTRY, 37 (15), 1345-1354, doi,   ImpFact5: 3.648

Unraveling the hydration-induced ground-state change of AtO+ by relativistic and multiconfigurational wave-function-based methods
Sergentu, Dumitru-Claudiu; Real, Florent; Montavon, Gilles; Galland, Nicolas; Maurice, Remi
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18 (48), 32703-32712, doi,   ImpFact5: 4.449

Advances on the Determination of the Astatine Pourbaix Diagram: Predomination of AtO(OH)(2)(-) over At- in Basic Conditions
Sergentu, Dumitru-Claudiu; Teze, David; Sabatie-Gogova, Andrea; Alliot, Cyrille; Guo, Ning; Bassal, Fadel; Da Silva, Isidro; Deniaud, David; Maurice, Remi; Champion, Julie; Galland, Nicolas; Montavon, Gilles
CHEMISTRY-A EUROPEAN JOURNAL, 22 (9), 2964-2971, doi,   ImpFact5: 5.771

Efficient Intersystem Crossing in Heavy-Atom-Free Perylenebisimide Derivatives
Yang, Wenbo; Zhao, Jianzhang; Sonn, Christoph; Escudero, Daniel; Karatay, Ahmet; Yaglioglu, H. Gul; Kucukoz, Betul; Hayvali, Mustafa; Li, Chen; Jacquemin, Denis
JOURNAL OF PHYSICAL CHEMISTRY C, 120 (19), 10162-10175, doi,   ImpFact5: 4.509

Spectroscopic and electrochemical properties of ruthenium complexes with photochromic triarylamine-dithienylethene-acetylide ligands
Zhang, Dao-Bin; Wang, Jin-Yun; Jacquemin, Denis; Chen, Zhong-Ning
INORGANIC CHEMISTRY FRONTIERS, 3 (11), 1432-1443, doi,   ImpFact5: 4.532

Molecular-structure control of electron transfer dynamics of push-pull porphyrins as sensitizers for NiO based dye sensitized solar cells
Zhang, Lei; Favereau, Ludovic; Farre, Yoann; Maufroy, Antoine; Pellegrin, Yann; Blart, Errol; Hissler, Muriel; Jacquemin, Denis; Odobel, Fabrice; Hammarstrom, Leif
RSC ADVANCES, 6 (81), 77184-77194, doi,   ImpFact5: 3.289

 2019   2018   2017   2016   2014   2013   2012   2011   2010   

Publications 2015 (nombre: 45, impact factor moyenné: )

Molecular recognition of thiaclopride by Aplysia californica AChBP: new insights from a computational investigation
Alamiddine, Zakaria; Selvam, Balaji; Ceron-Carrasco, Jose P.; Mathe-Allainmat, Monique; Lebreton, Jacques; Thany, Steeve H.; Laurent, Adele D.; Graton, Jerome; Le Questel, Jean-Yves
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 29 (12), 1151-1167, doi,   ImpFact5: 3.199

Isoindigo derivatives for application in p-type dye sensitized solar cells
Ameline, Dorine; Diring, Stephane; Farre, Yoann; Pellegrin, Yann; Naponiello, Gaia; Blart, Errol; Charrier, Benoit; Dini, Danilo; Jacquemin, Denis; Odobel, Fabrice
RSC ADVANCES, 5 (104), 85530-85539, doi,   ImpFact5: 3.289

Influence of Fluorination on the Conformational Properties and Hydrogen-Bond Acidity of Benzyl Alcohol Derivatives
Bogdan, E; Compain, G; Mtashobya, L; Le Questel, JY; Besseau, F; Galland, N; Linclau, B; Graton, J
CHEMISTRY-A EUROPEAN JOURNAL, 21 (32), 11462-11474, doi,   ImpFact5: 5.771

Sequential double second-order nonlinear optical switch by an acido-triggered photochromic cyclometallated platinum(II) complex
Boixel, J; Guerchais, V; Le Bozec, H; Chantzis, A; Jacquemin, D; Colombo, A; Dragonetti, C; Marinotto, D; Robertode, D
CHEMICAL COMMUNICATIONS, 51 (37), 7805-7808, doi,   ImpFact5: 6.567

Unexpected benzimidazole ring formation from a quinoneimide species in the presence of ammonium acetate as supporting electrolyte used in the coupling of electrochemistry with mass spectrometry
Bussy, U; Jurva, U; Boisseau, R; Andresen-Bergstrom, M; Silvestre, V; Galland, N; Jacquemin, D; Boujtita, M
RAPID COMMUNICATIONS IN MASS SPECTROMETRY, 29 (5), 456-460, doi,   ImpFact5: 2.226

Photoactivatable platinum(II) compounds: in search of novel anticancer drugs
Ceron-Carrasco, Jose P.; Jacquemin, Denis
THEORETICAL CHEMISTRY ACCOUNTS, 134 (12), -, doi,   ImpFact5: 1.806

DNA spontaneous mutation and its role in the evolution of GC-content: assessing the impact of the genetic sequence
Ceron-Carrasco, JP; Jacquemin, D
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17 (12), 7754-7760, doi,   ImpFact5: 4.449

How Adsorption Onto TiO2 Modifies the Properties of Multiswitchable DTE Systems: Theoretical Insights
Chen, KJ; Boucher, F; Jacquemin, D
JOURNAL OF PHYSICAL CHEMISTRY C, 119 (29), 16860-16869, doi,   ImpFact5: 4.509

Interplay between TiO2 Surfaces and Organic Photochromes: A DFT Study of Adsorbed Azobenzenes and Diarylethenes
Chen, KJ; Charaf-Eddin, A; Selvam, B; Boucher, F; Laurent, AD; Jacquemin, D
JOURNAL OF PHYSICAL CHEMISTRY C, 119 (7), 3684-3696, doi,   ImpFact5: 4.509

Excited States of Ladder-Type pi-Conjugated Dyes with a Joint SOS-CIS(D) and PCM-TD-DFT Approach
Chibani, S; Laurent, AD; Le Guennic, B; Jacquemin, D
JOURNAL OF PHYSICAL CHEMISTRY A, 119 (21), 5417-5425, doi,   ImpFact5: 2.883

Computational insights into the photodeactivation dynamics of phosphors for OLEDs: a perspective
Escudero, Daniel; Jacquemin, Denis
DALTON TRANSACTIONS, 44 (18), 8346-8355, doi,   ImpFact5: 4.177

Tuning the Direction of Intramolecular Charge Transfer and the Nature of the Fluorescent State in a T-Shaped Molecular Dyad
Felouat, A; D'Aleo, A; Charaf-Eddin, A; Jacquemin, D; Le Guennic, B; Kim, E; Lee, KJ; Woo, JH; Ribierre, JC; Wu, JW; Fages, F
JOURNAL OF PHYSICAL CHEMISTRY A, 119 (24), 6283-6295, doi,   ImpFact5: 2.883

Designing efficient photochromic dithienylethene dyads
Fihey, A; Jacquemin, D
CHEMICAL SCIENCE, 6 (6), 3495-3504, doi,   ImpFact5: 9.144

Toward an Enhancement of the Photoactivity of Multiphotochromic Dimers Using Plasmon Resonance: A Theoretical Study
Fihey, A; Le Guennic, B; Jacquemin, D
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 6 (15), 3067-3073, doi,   ImpFact5: 8.539

Multiphotochromic molecular systems
Fihey, A; Perrier, A; Browne, WR; Jacquemin, D
CHEMICAL SOCIETY REVIEWS, 44 (11), 3719-3759, doi,   ImpFact5: 34.09

Toward an Enhancement of the Photoactivity of Multiphotochromic Dimers Using Plasmon Resonance: A Theoretical Study (vol 6, pg 3067, 2015)
Fihey, Arnaud; Le Guennic, Boris; Jacquemin, Denis
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 6 (17), 3366-3366, doi,   ImpFact5: 8.539

P-Type Photochromism of New Helical Naphthopyrans: Synthesis and Photochemical, Photophysical and Theoretical Study
Frigoli, M; Marrot, J; Gentili, PL; Jacquemin, D; Vagnini, M; Pannacci, D; Ortica, F
CHEMPHYSCHEM, 16 (11), 2447-2458, doi,   ImpFact5: 3.138

Electronic Excitations in Solution: The Interplay between State Specific Approaches and a Time-Dependent Density Functional Theory Description
Guido, Ciro A.; Jacquemin, Denis; Adamo, Carlo; Mennucci, Benedetta
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11 (12), 5782-5790, doi,   ImpFact5: 5.301

TD-DFT Assessment of the Excited State Intramolecular Proton Transfer in Hydroxyphenylbenzimidazole (HBI) Dyes
Houari, Y; Chibani, S; Jacquemin, D; Laurent, AD
JOURNAL OF PHYSICAL CHEMISTRY B, 119 (6), 2180-2192, doi,   ImpFact5: 3.187

Accessing the free energy profile of a ring closure in a proline-catalyzed reaction using a reactive force field
Hubin, Pierre O.; Jacquemin, Denis; Leherte, Laurence; Vercauteren, Daniel P.
THEORETICAL CHEMISTRY ACCOUNTS, 135 (1), 16-16, doi,   ImpFact5: 1.806

Benchmarking the Bethe-Salpeter Formalism on a Standard Organic Molecular Set
Jacquemin, D; Duchemin, I; Blase, X
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11 (7), 3290-3304, doi,   ImpFact5: 5.301

0-0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds
Jacquemin, Denis; Duchemin, Ivan; Blase, Xavier
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11 (11), 5340-5359, doi,   ImpFact5: 5.301

Dissymmetric Molecular Tweezers in Host-Guest Complexes: Internal or External Complexation?
Jaunet-Lahary, T; Jacquemin, D; Legouin, B; Le Questel, JY; Cupif, JF; Toupet, L; Uriac, P; Graton, J
JOURNAL OF PHYSICAL CHEMISTRY C, 119 (7), 3771-3779, doi,   ImpFact5: 4.509

Molecular Structure-Intersystem Crossing Relationship of Heavy-Atom-Free BODIPY Triplet Photosensitizers
Ji, SM; Ge, J; Escudero, D; Wang, ZJ; Zhao, JZ; Jacquemin, D
JOURNAL OF ORGANIC CHEMISTRY, 80 (11), 5958-5963, doi,   ImpFact5: 4.785

Synthesis of NIR naphthyl-containing aza-BODIPYs and measure of the singlet oxygen generation
Jiang, XD; Xi, DM; Le Guennic, B; Guan, J; Jacquemin, D; Guan, J; Xiao, LJ
TETRAHEDRON, 71 (40), 7676-7680, doi,   ImpFact5: 2.645

A curve-crossing model to rationalize and optimize diarylethene dyads
Lasorne, B; Fihey, A; Mendive-Tapia, D; Jacquemin, D
CHEMICAL SCIENCE, 6 (10), 5695-5702, doi,   ImpFact5: 9.144

A Database of Dispersion-Induction DI, Electrostatic ES, and Hydrogen Bonding alpha 1 and beta 1 Solvent Parameters and Some Applications to the Multiparameter Correlation Analysis of Solvent Effects
Laurence, C; Legros, J; Chantzis, A; Planchat, A; Jacquemin, D
JOURNAL OF PHYSICAL CHEMISTRY B, 119 (7), 3174-3184, doi,   ImpFact5: 3.187

Choosing an atomic basis set for TD-DFT, SOPPA, ADC(2), CIS(D), CC2 and EOM-CCSD calculations of low-lying excited states of organic dyes
Laurent, AD; Blondel, A; Jacquemin, D
THEORETICAL CHEMISTRY ACCOUNTS, 134 (6), -, doi,   ImpFact5: 1.806

Taking Up the Cyanine Challenge with Quantum Tools
Le Guennic, B; Jacquemin, D
ACCOUNTS OF CHEMICAL RESEARCH, 48 (3), 530-537, doi,   ImpFact5: 22.003

Intramolecular OH center dot center dot center dot Fluorine Hydrogen Bonding in Saturated, Acyclic Fluorohydrins: The gamma-Fluoropropanol Motif
Linclau, Bruno; Peron, Florent; Bogdan, Elena; Wells, Neil; Wang, Zhong; Compain, Guillaume; Fontenelle, Clement Q.; Galland, Nicolas; Le Questel, Jean-Yves; Graton, Jerome
CHEMISTRY-A EUROPEAN JOURNAL, 21 (49), 17808-17816, doi,   ImpFact5: 5.771

Electroactive polymer-peptide conjugates for adhesive biointerfaces
Maione, S; Gil, AM; Fabregat, G; del Valle, LJ; Triguero, J; Laurent, A; Jacquemin, D; Estrany, F; Jimenez, AI; Zanuy, D; Cativiela, C; Aleman, C
BIOMATERIALS SCIENCE, 3 (10), 1395-1405, doi,   ImpFact5: 3.614

N-confused porphyrin tautomers: lessons from density functional theory
Marchand, G; Roy, H; Mendive-Tapia, D; Jacquemin, D
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17 (7), 5290-5297, doi,   ImpFact5: 4.449

Effect of the cation model on the equilibrium structure of poly-L-glutamate in aqueous sodium chloride solution
Marchand, Gabriel; Soetens, Jean-Christophe; Jacquemin, Denis; Bopp, Philippe A.
JOURNAL OF CHEMICAL PHYSICS, 143 (22), 24505-24505, doi,   ImpFact5: 2.894

Synthesis and properties of push-pull porphyrins as sensitizers for NiO based dye-sensitized solar cells
Maufroy, A; Favereau, L; Anne, FB; Pellegrin, Y; Blart, E; Hissler, M; Jacquemin, D; Odobel, F
JOURNAL OF MATERIALS CHEMISTRY A, 3 (7), 3908-3917, doi,   ImpFact5: 8.262

Synthesis and properties of push-pull porphyrins as sensitizers for NiO based dye-sensitized solar cells (vol 3, pg 3908, 2015)
Maufroy, Antoine; Favereau, Ludovic; Anne, Frederic B.; Pellegrin, Yann; Blart, Errol; Hissler, Muriel; Jacquemin, Denis; Odobel, Fabrice
JOURNAL OF MATERIALS CHEMISTRY A, 3 (12), 6686-6686, doi,   ImpFact5: 8.262

Effective bond orders from two-step spin-orbit coupling approaches: The I-2, At-2, IO+, and AtO+ case studies
Maurice, R; Real, F; Gomes, ASP; Vallet, V; Montavon, G; Galland, N
JOURNAL OF CHEMICAL PHYSICS, 142 (9), -, doi,   ImpFact5: 2.894

Synthesis and Structures of Plutonyl Nitrate Complexes: Is Plutonium Heptavalent in PuO3(NO3)(2)(-) ?
Maurice, R; Renault, E; Gong, Y; Rutkowski, PX; Gibson, JK
INORGANIC CHEMISTRY, 54 (5), 2367-2373, doi,   ImpFact5: 4.82

Direct and Indirect Effects of Dispersion Interactions on the Electric Properties of Weakly Bound Complexes
Medved, M; Budzak, S; Laurent, AD; Jacquemin, D
JOURNAL OF PHYSICAL CHEMISTRY A, 119 (12), 3112-3124, doi,   ImpFact5: 2.883

Excited-State Vibrations of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model
Mennucci, B; Scalmani, G; Jacquemin, D
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11 (3), 847-850, doi,   ImpFact5: 5.301

H-atom loss and migration in hydrogen-rich peptide cation radicals: The role of chemical environment
Riffet, Vanessa; Jacquemin, Denis; Frison, Gilles
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, (390), 28-38, doi,   ImpFact5: 2.183

Imidacloprid and thiacloprid neonicotinoids bind more favourably to cockroach than to honeybee alpha 6 nicotinic acetylcholine receptor: Insights from computational studies
Selvam, B; Graton, J; Laurent, AD; Alamiddine, Z; Mathe-Allainmat, M; Lebreton, J; Coqueret, O; Olivier, C; Thany, SH; Le Questel, JY
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, (55), 1-12, doi,   ImpFact5: 1.674

Electronic structures and geometries of the XF3 (X = Cl, Br, I, At) fluorides
Sergentu, Dumitru-Claudiu; Amaouch, Mohamed; Pilme, Julien; Galland, Nicolas; Maurice, Remi
JOURNAL OF CHEMICAL PHYSICS, 143 (11), -, doi,   ImpFact5: 2.894

Molecular features and toxicological properties of four common pesticides, acetamiprid, deltamethrin, chlorpyriphos and fipronil
Taillebois, E; Alamiddine, Z; Brazier, C; Graton, J; Laurent, AD; Thany, SH; Le Questel, JY
BIOORGANIC & MEDICINAL CHEMISTRY, 23 (7), 1540-1550, doi,   ImpFact5: 2.923

Electron dynamics upon ionization: Control of the timescale through chemical substitution and effect of nuclear motion
Vacher, M; Mendive-Tapia, D; Bearpark, MJ; Robb, MA
JOURNAL OF CHEMICAL PHYSICS, 142 (9), -, doi,   ImpFact5: 2.894

Controlling Triplet-Triplet Annihilation Upconversion by Tuning the PET in Aminomethyleneanthracene Derivatives
Xu, Kejing; Zhao, Jianzhang; Escudero, Daniel; Mahmood, Zafar; Jacquemin, Denis
JOURNAL OF PHYSICAL CHEMISTRY C, 119 (42), 23801-23812, doi,   ImpFact5: 4.509

 2019   2018   2017   2016   2015   2013   2012   2011   2010   

Publications 2014 (nombre: 65, impact factor moyenné: )

The first structural and spectroscopic characterisation of a ring-opened form of a 2H-naphtho[1,2-b]pyran: a novel photomerocyanine
Aiken, S; Booth, K; Gabbutt, CD; Heron, BM; Rice, CR; Charaf-Eddin, A; Jacquemin, D
CHEMICAL COMMUNICATIONS, 50 (58), 7900-7903, doi,   ImpFact5: 6.567

The photochemistry of inverse dithienylethene switches understood
Aloise, S; Ruan, YB; Hamdi, I; Buntinx, G; Perrier, A; Maurel, F; Jacquemin, D; Takeshita, M
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16 (48), 26762-26768, doi,   ImpFact5: 4.449

Aggregation Effect on the Luminescence Properties of Phenylbipyridine Pt(II) Acetylide Complexes. A Theoretical Prediction with Experimental Evidence
Amar, A; Meghezzi, H; Boixel, J; Le Bozec, H; Guerchais, V; Jacquemin, D; Boucekkine, A
JOURNAL OF PHYSICAL CHEMISTRY A, 118 (32), 6278-6286, doi,   ImpFact5: 2.883

Insights into a highly conserved network of hydrogen bonds in the agonist binding site of nicotinic acetylcholine receptors: A structural and theoretical study
Atkinson, A; Graton, J; Le Questel, JY
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 82 (10), 2303-2317, doi,   ImpFact5: 2.499

Extendable nickel complex tapes that reach NIR absorptions
Audi, H; Chen, ZR; Charaf-Eddin, A; D'Aleo, A; Canard, G; Jacquemin, D; Siri, O
CHEMICAL COMMUNICATIONS, 50 (96), 15140-15143, doi,   ImpFact5: 6.567

Solution- and Solid-State Luminescent Borate Complexes Based on a Substituted pi-Conjugated 2-(6 '-Hydroxy-5 '-benzofuryl) Scaffold
Benelhadj, K; Massue, J; Retailleau, P; Chibani, S; Le Guennic, B; Jacquemin, D; Ziessel, R; Ulrich, G
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, (32), 7156-7164, doi,   ImpFact5: 3.068

White Emitters by Tuning the Excited-State Intramolecular Proton-Transfer Fluorescence Emission in 2-(2 '-Hydroxybenzofuran)benzoxazole Dyes
Benelhadj, K; Muzuzu, W; Massue, J; Retailleau, P; Charaf-Eddin, A; Laurent, AD; Jacquemin, D; Ulrich, G; Ziessel, R
CHEMISTRY-A EUROPEAN JOURNAL, 20 (40), 12843-12857, doi,   ImpFact5: 5.771

Synthesis and Characterization of a Stable Copper(I) Complex for Radiopharmaceutical Applications
Bodio, E; Boujtita, M; Julienne, K; Le Saec, P; Gouin, SG; Hamon, J; Renault, E; Deniaud, D
CHEMPLUSCHEM, 79 (9), 1284-1293, doi,   ImpFact5: 2.836

Second-Order NLO Switches from Molecules to Polymer Films Based on Photochromic Cyclometalated Platinum(II) Complexes
Boixel, J; Guerchais, V; Le Bozec, H; Jacquemin, D; Amar, A; Boucekkine, A; Colombo, A; Dragonetti, C; Marinotto, D; Roberto, D; Righetto, S; De Angelis, R
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136 (14), 5367-5375, doi,   ImpFact5: 13.038

Combining the Bethe-Salpeter Formalism with Time-Dependent DFT Excited-State Forces to Describe Optical Signatures: NBO Fluoroborates as Working Examples
Boulanger, P; Chibani, S; Le Guennic, B; Duchemin, I; Blase, X; Jacquemin, D
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10 (10), 4548-4556, doi,   ImpFact5: 5.301

Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe-Salpeter Approach
Boulanger, P; Jacquemin, D; Duchemin, I; Blase, X
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10 (3), 1212-1218, doi,   ImpFact5: 5.301

Benchmark Study on the Triplet Excited-State Geometries and Phosphorescence Energies of Heterocyclic Compounds: Comparison Between TD-PBEO and SAC-CI
Bousquet, D; Fukuda, R; Jacquemin, D; Ciofini, I; Adamo, C; Ehara, M
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10 (9), 3969-3979, doi,   ImpFact5: 5.301

Unveiling Solvents Effect on Excited-State Polarizabilities with the Corrected Linear-Response Model
Budzak, S; Medved', M; Mennucci, B; Jacquemin, D
JOURNAL OF PHYSICAL CHEMISTRY A, 118 (30), 5652-5656, doi,   ImpFact5: 2.883

How DNA is damaged by external electric fields: selective mutation vs. random degradation
Ceron-Carrasco, JP; Cerezo, J; Jacquemin, D
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16 (18), 8243-8246, doi,   ImpFact5: 4.449

Solvent polarity scales: determination of new E-T(30) values for 84 organic solvents
Ceron-Carrasco, JP; Jacquemin, D; Laurence, C; Planchat, A; Reichardt, C; Sraidi, K
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 27 (6), 512-518, doi,   ImpFact5: 1.515

Determination of a Solvent Hydrogen-Bond Acidity Scale by Means of the Solvatochromism of Pyridiniurn-N-phenolate Betaine Dye 30 and PCM-TD-DFT Calculations
Ceron-Carrasco, JP; Jacquemin, D; Laurence, C; Planchat, A; Reichardt, C; Sraidi, K
JOURNAL OF PHYSICAL CHEMISTRY B, 118 (17), 4605-4614, doi,   ImpFact5: 3.187

Theoretical insights on the antioxidant activity of edaravone free radical scavengers derivatives
Ceron-Carrasco, JP; Roy, HM; Cerezo, J; Jacquemin, D; Laurent, AD
CHEMICAL PHYSICS LETTERS, (599), 73-79, doi,   ImpFact5: 1.86

Optical Properties of Diarylethenes with TD-DFT: 0-0 Energies, Fluorescence, Stokes Shifts, and Vibronic Shapes
Chantzis, A; Cerezo, J; Perrier, A; Santoro, F; Jacquemin, D
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10 (9), 3944-3957, doi,   ImpFact5: 5.301

Vibronic spectra of organic electronic chromophores
Charaf-Eddin, A; Cauchy, T; Felpin, FX; Jacquemin, D
RSC ADVANCES, 4 (98), 55466-55472, doi,   ImpFact5: 3.289

Optical signatures of borico dyes: a TD-DFT analysis
Charaf-Eddin, A; Le Guennic, B; Jacquemin, D
THEORETICAL CHEMISTRY ACCOUNTS, 133 (3), -, doi,   ImpFact5: 1.806

Excited-states of BODIPY-cyanines: ultimate TD-DFT challenges?
Charaf-Eddin, A; Le Guennic, B; Jacquemin, D
RSC ADVANCES, 4 (90), 49449-49456, doi,   ImpFact5: 3.289

Strategies for Designing Diarylethenes as Efficient Nonlinear Optical Switches
Chen, KJ; Laurent, AD; Jacquemin, D
JOURNAL OF PHYSICAL CHEMISTRY C, 118 (8), 4334-4345, doi,   ImpFact5: 4.509

Can Transition Metals and Group II Mono-and Dications Discriminate between Homo-and Heterochiral XYYX' Dimers (X,X'=H,Me; Y=O,S,Se)?
Chen, KJ; Mo, O; Yanez, M; Corral, I
CROATICA CHEMICA ACTA, 87 (4), 481-+, doi,   ImpFact5: 0.732

Full cLR-PCM calculations of the solvatochromic effects on emission energies
Chibani, S; Budzak, S; Medved', M; Mennucci, B; Jacquemin, D
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16 (47), 26024-26029, doi,   ImpFact5: 4.449

Optical Signatures of OBO Fluorophores: A Theoretical Analysis
Chibani, S; Charaf-Eddin, A; Mennucci, B; Le Guennic, B; Jacquemin, D
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10 (2), 805-815, doi,   ImpFact5: 5.301

Modelling solvent effects on the absorption and emission spectra of constrained cyanines with both implicit and explicit QM/EFP models
Chibani, S; Jacquemin, D; Laurent, AD
COMPUTATIONAL AND THEORETICAL CHEMISTRY, (1040), 321-327, doi,   ImpFact5: 1.403

Excited-State Geometries of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model
Chibani, S; Laurent, AD; Blondel, A; Mennucci, B; Jacquemin, D
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10 (5), 1848-1851, doi,   ImpFact5: 5.301

Improving the Accuracy of Excited-State Simulations of BODIPY and Aza-BODIPY Dyes with a Joint SOS-CIS(D) and TD-DFT Approach
Chibani, S; Laurent, AD; Le Guennic, B; Jacquemin, D
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10 (10), 4574-4582, doi,   ImpFact5: 5.301

Effect of fluorine introduction on hydrogen bond donating capacity of alcohols
Compain, Guillaume; Wang, Zhong; Mtashobya, Lewis A.; Graton, Jerome; Le Questel, Jean-Yves; Linclau, Bruno J.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, (248), -, doi,   ImpFact5: not available

Observation on how intramolecular hydrogen bonding of alcohol with fluorine affects its intermolecular hydrogen bonding with acceptors
Compain, Guillaume; Wang, Zhong; Mtashobya, Lewis Atugonza; Graton, Jerome; Le Questel, Jean-Yves; Linclau, Bruno
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, (248), -, doi,   ImpFact5: not available

Perylene-Derived Triplet Acceptors with Optimized Excited State Energy Levels for Triplet-Triplet Annihilation Assisted Upconversion
Cui, XN; Charaf-Eddin, A; Wang, JS; Le Guennic, B; Zhao, JZ; Jacquemin, D
JOURNAL OF ORGANIC CHEMISTRY, 79 (5), 2038-2048, doi,   ImpFact5: 4.785

NIR Emission in Borondifluoride Complexes of 2 '-Hydroxychalcone Derivatives Containing an Acetonaphthone Ring
D'Aleo, A; Heresanu, V; Giorgi, M; Le Guennic, B; Jacquemin, D; Fages, F
JOURNAL OF PHYSICAL CHEMISTRY C, 118 (22), 11906-11918, doi,   ImpFact5: 4.509

Synthesis, photovoltaic performances and TD-DFT modeling of push-pull diacetylide platinum complexes in TiO2 based dye-sensitized solar cells
Gauthier, S; Caro, B; Guen, FRL; Bhuvanesh, N; Gladysz, JA; Wojcik, L; Le Poul, N; Planchat, A; Pellegrin, Y; Blart, E; Jacquemin, D; Odobel, F
DALTON TRANSACTIONS, 43 (29), 11233-11242, doi,   ImpFact5: 4.177

Long-Lived Charge Separated State in NiO-Based p-Type Dye-Sensitized Solar Cells with Simple Cyclometalated Iridium Complexes
Gennari, M; Legalite, F; Zhang, L; Pellegrin, Y; Blart, E; Fortage, J; Brown, AM; Deronzier, A; Collomb, MN; Boujtita, M; Jacquemin, D; Hammarstrom, L; Odobel, F
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5 (13), 2254-2258, doi,   ImpFact5: 8.539

Electronic structure investigation of the evanescent AtO+ ion
Gomes, ASP; Real, F; Galland, N; Angeli, C; Cimiraglia, R; Vallet, V
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16 (20), 9238-9248, doi,   ImpFact5: 4.449

Copper-catalyzed free-radical C-H arylation of pyrroles
Honraedt, A; Raux, MA; Le Grognec, E; Jacquemin, D; Felpin, FX
CHEMICAL COMMUNICATIONS, 50 (40), 5236-5238, doi,   ImpFact5: 6.567

Modeling optical signatures and excited-state reactivities of substituted hydroxyphenylbenzoxazole (HBO) ESIPT dyes
Houari, Y; Charaf-Eddin, A; Laurent, AD; Massue, J; Ziessel, R; Ulrich, G; Jacquemin, D
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16 (4), 1319-1321, doi,   ImpFact5: 4.449

Quantum mechanical investigations on the role of neutral and negatively charged enamine intermediates in organocatalyzed reactions
Hubin, PO; Jacquemin, D; Leherte, L; Vercauteren, DP
CHEMICAL PHYSICS, (434), 30-36, doi,   ImpFact5: 1.758

Investigation of ESIPT in a panel of chromophores presenting N-H center dot center dot center dot N intramolecular hydrogen bonds
Hubin, PO; Laurent, AD; Vercauteren, DP; Jacquemin, D
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16 (46), 25288-25295, doi,   ImpFact5: 4.449

Solvent Effects on Cyanine Derivatives: A PCM Investigation
Jacquemin, D; Chibani, S; Le Guennic, B; Mennucci, B
JOURNAL OF PHYSICAL CHEMISTRY A, 118 (28), 5343-5348, doi,   ImpFact5: 2.883

Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0-0 Electronic Excitation Energies
Jacquemin, D; Moore, B; Planchat, A; Adamo, C; Autschbach, J
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10 (4), 1677-1685, doi,   ImpFact5: 5.301

Assessing the Importance of Proton Transfer Reactions in DNA
Jacquemin, D; Zuniga, J; Requena, A; Ceron-Carrasco, JP
ACCOUNTS OF CHEMICAL RESEARCH, 47 (8), 2467-2474, doi,   ImpFact5: 22.003

Designing Efficient Azobenzene and Azothiophene Nonlinear Optical Photochromes
Jaunet-Lahary, T; Chantzis, A; Chen, KJ; Laurent, AD; Jacquemin, D
JOURNAL OF PHYSICAL CHEMISTRY C, 118 (49), 28831-28841, doi,   ImpFact5: 4.509

Absorption and fluorescence signatures of 1,2,3-triazole based regioisomers: challenging compounds for TD-DFT
Katan, C; Savel, P; Wong, BM; Roisnel, T; Dorcet, V; Fillaut, JL; Jacquemin, D
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16 (19), 9064-9073, doi,   ImpFact5: 4.449

Choosing RASSCF orbital active spaces for multiple electronic states
Krausheck, F; Mendive-Tapia, D; Thom, AJW; Bearpark, MJ
COMPUTATIONAL AND THEORETICAL CHEMISTRY, (1040), 14-19, doi,   ImpFact5: 1.403

Solvatomagnetic Comparison Method: A Proper Quantification of Solvent Hydrogen-Bond Basicity
Laurence, C; Legros, J; Nicolet, P; Vuluga, D; Chantzis, A; Jacquemin, D
JOURNAL OF PHYSICAL CHEMISTRY B, 118 (27), 7594-7608, doi,   ImpFact5: 3.187

Dye chemistry with time-dependent density functional theory
Laurent, AD; Adamo, C; Jacquemin, D
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16 (28), 14334-14356, doi,   ImpFact5: 4.449

Toward the Understanding of the Environmental Effects on Core Ionizations
Laurent, AD; Glushkov, VN; Very, T; Assfeld, X
JOURNAL OF COMPUTATIONAL CHEMISTRY, 35 (15), 1131-1139, doi,   ImpFact5: 3.648

ESIPT or not ESIPT? Revisiting recent results on 2,1,3-benzothiadiazole under the TD-DFT light
Laurent, AD; Houari, Y; Carvalho, PHPR; Neto, BAD; Jacquemin, D
RSC ADVANCES, 4 (27), 14189-14192, doi,   ImpFact5: 3.289

Analyzing excited-state processes and optical signatures of a ratiomeric fluorine anion sensor: a quantum look
Laurent, AD; Jacquemin, D
SCIENCE CHINA-CHEMISTRY, 57 (10), 1363-1368, doi,   ImpFact5: 2.429

Competitive direct vs. indirect photochromism dynamics of constrained inverse dithienylethene molecules
Lietard, A; Piani, G; Poisson, L; Soep, B; Mestdagh, JM; Aloise, S; Perrier, A; Jacquemin, D; Takeshita, M
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16 (40), 22262-22272, doi,   ImpFact5: 4.449

Cyclometalated Ir(III) complexes with styryl-BODIPY ligands showing near IR absorption/emission: preparation, study of photophysical properties and application as photodynamic/luminescence imaging materials
Majumdar, P; Yuan, XL; Li, SF; Le Guennic, B; Ma, J; Zhang, CS; Jacquemin, D; Zhao, JZ
JOURNAL OF MATERIALS CHEMISTRY B, 2 (19), 2838-2854, doi,   ImpFact5: 4.872

Exceptional Stability of Azacalixphyrin and Its Dianion
Marchand, G; Laurent, AD; Chen, ZR; Siri, O; Jacquemin, D
JOURNAL OF PHYSICAL CHEMISTRY A, 118 (38), 8883-8888, doi,   ImpFact5: 2.883

Fluorescent 2-(2 '-hydroxybenzofuran)benzoxazole (HBBO) borate complexes: synthesis, optical properties, and theoretical calculations
Massue, J; Benelhadj, K; Chibani, S; Le Guennic, B; Jacquemin, D; Retailleau, P; Ulrich, G; Ziessel, R
TETRAHEDRON LETTERS, 55 (30), 4136-4140, doi,   ImpFact5: 2.347

New insights into the by-product fatigue mechanism of the photo-induced ring-opening in diarylethenes
Mendive-Tapia, D; Perrier, A; Bearpark, MJ; Robb, MA; Lasorne, B; Jacquemin, D
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16 (34), 18463-18471, doi,   ImpFact5: 4.449

Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals
Moore, B; Charaf-Eddin, A; Planchat, A; Adamo, C; Autschbach, J; Jacquemin, D
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10 (10), 4599-4608, doi,   ImpFact5: 5.301

Heck-Matsuda Arylation of Olefins Through a Bicatalytic Approach: Improved Procedures and Rationalization
Oger, N; Le Callonnec, F; Jacquemin, D; Fouquet, E; Le Grognec, E; Felpin, FX
ADVANCED SYNTHESIS & CATALYSIS, 356 (5), 1065-1071, doi,   ImpFact5: 6.453

Expanding the Polymethine Paradigm: Evidence for the Contribution of a Bis-Dipolar Electronic Structure
Pascal, S; Haefele, A; Monnereau, C; Charaf-Eddin, A; Jacquemin, D; Le Guennic, B; Andraud, C; Maury, O
JOURNAL OF PHYSICAL CHEMISTRY A, 118 (23), 4038-4047, doi,   ImpFact5: 2.883

QTAIM Analysis in the Context of Quasirelativistic Quantum Calculations
Pilme, J; Renault, E; Bassal, F; Amaouch, M; Montavon, G; Galland, N
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10 (11), 4830-4841, doi,   ImpFact5: 5.301

Benchmarking DFT and TD-DFT Functionals for the Ground and Excited States of Hydrogen-Rich Peptide Radicals
Riffet, V; Jacquemin, D; Cauet, E; Frison, G
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10 (8), 3308-3318, doi,   ImpFact5: 5.301

Individual Hydrogen-Bond Strength QSPR Modelling with ISIDA Local Descriptors: a Step Towards Polyfunctional Molecules
Ruggiu, F; Solov'ev, V; Marcou, G; Horvath, D; Graton, J; Le Questel, JY; Varnek, A
MOLECULAR INFORMATICS, 33 (6-7), 477-487, doi,   ImpFact5: 1.57

Fluorescence in Rhoda- and Iridacyclopentadienes Neglecting the Spin-Orbit Coupling of the Heavy Atom: The Ligand Dominates
Steffen, A; Costuas, K; Boucekkine, A; Thibault, MH; Beeby, A; Batsanov, AS; Charaf-Eddin, A; Jacquemin, D; Halet, JF; Marder, TB
INORGANIC CHEMISTRY, 53 (13), 7055-7069, doi,   ImpFact5: 4.82

The second-order Ehrenfest method A practical CASSCF approach to coupled electron-nuclear dynamics
Vacher, M; Mendive-Tapia, D; Bearpark, MJ; Robb, MA
THEORETICAL CHEMISTRY ACCOUNTS, 133 (7), -, doi,   ImpFact5: 1.806

Acetylacetone anchoring group for NiO-based dye-sensitized solar cell
Warnan, J; Pellegrin, Y; Blart, E; Zhang, L; Brown, A; Hammarstrom, L; Jacquemin, D; Odobel, F
DYES AND PIGMENTS, (105), 174-179, doi,   ImpFact5: 4.055

Benzothiophene or Benzofuran Bridges in Diaryl Ethenes: Two-Step Access by Pd-Catalyzed C-H Activation and Theoretical/Experimental Studies on Their Photoreactivity
Yuan, KD; Boixel, J; Chantzis, A; Jacquemin, D; Guerchais, V; Doucet, H
CHEMISTRY-A EUROPEAN JOURNAL, 20 (32), 10073-10083, doi,   ImpFact5: 5.771

 2019   2018   2017   2016   2015   2014   2012   2011   2010   

Publications 2013 (nombre: 47, impact factor moyenné: )

The calculations of excited-state properties with Time-Dependent Density Functional Theory
Adamo, C; Jacquemin, D
CHEMICAL SOCIETY REVIEWS, 42 (3), 845-856, doi,   ImpFact5: 30.181

The Remarkable Hyperchromicity of Ketohydrazone Dyes and Pigment Lakes Derived from 4-Morpholino-2-naphthol
Aiken, S; Gabbutt, CD; Gillie, LJ; Heywood, JD; Jacquemin, D; Rice, CR; Heron, BM
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 2013 (36), 8097-8107, doi,   ImpFact5: 3.137

Do inverse dithienylethenes behave as normal ones? A joint spectroscopic and theoretical investigation
Aloise, S; Sliwa, M; Buntinx, G; Delbaere, S; Perrier, A; Maurel, F; Jacquemin, D; Takeshita, M
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15 (17), 6226-6234, doi,   ImpFact5: 3.976

Charge-transfer in quasilinear push-pull polyene chains
Anne, FB; Purpan, FD; Jacquemin, D
CHEMICAL PHYSICS LETTERS, (581), 52-56, doi,   ImpFact5: 2.15

Rationalization of the Solvation Effects on the AtO+ Ground-State Change
Ayed, T; Real, F; Montavon, G; Galland, N
JOURNAL OF PHYSICAL CHEMISTRY B, 117 (36), 10589-10595, doi,   ImpFact5: 3.702

How Does the Solvation Unveil AtO+ Reactivity?
Ayed, T; Seydou, M; Real, F; Montavon, G; Galland, N
JOURNAL OF PHYSICAL CHEMISTRY B, 117 (17), 5206-5211, doi,   ImpFact5: 3.702

Palladium-Catalyzed Direct Arylation of Luminescent Bis-Cyclometalated Iridium(III) Complexes Incorporating C N- or O O-Coordinating Thiophene-Based Ligands: an Efficient Method for Color Tuning
Beydoun, K; Zaarour, M; Williams, JAG; Roisnel, T; Dorcet, V; Planchat, A; Boucekkine, A; Jacquemin, D; Doucet, H; Guerchais, V
INORGANIC CHEMISTRY, 52 (21), 12416-12428, doi,   ImpFact5: 4.551

Excited-State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study
Bousquet, D; Fukuda, R; Maitarad, P; Jacquemin, D; Ciofini, I; Adamo, C; Ehara, M
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (5), 2368-2379, doi,   ImpFact5: 5.936

Acebutolol and alprenolol metabolism predictions: comparative study of electrochemical and cytochrome P450-catalyzed reactions using liquid chromatography coupled to high-resolution mass spectrometry
Bussy, U; Delaforge, M; El-Bekkali, C; Ferchaud-Roucher, V; Krempf, M; Tea, I; Galland, N; Jacquemin, D; Boujtita, M
ANALYTICAL AND BIOANALYTICAL CHEMISTRY, 405 (18), 6077-6085, doi,   ImpFact5: 3.756

In situ NMR spectroelectrochemistry for the structure elucidation of unstable intermediate metabolites
Bussy, U; Giraudeau, P; Silvestre, V; Jaunet-Lahary, T; Ferchaud-Roucher, V; Krempf, M; Akoka, S; Tea, I; Boujtita, M
ANALYTICAL AND BIOANALYTICAL CHEMISTRY, 405 (17), 5817-5824, doi,   ImpFact5: 3.756

Voltammetry coupled to mass spectrometry in the presence of isotope O-18 labeled water for the prediction of oxidative transformation pathways of activated aromatic ethers: Acebutolol
Bussy, U; Tea, I; Ferchaud-Roucher, V; Krempf, M; Silvestre, V; Galland, N; Jacquemin, D; Andresen-Bergstrom, M; Jurva, U; Boujtita, M
ANALYTICA CHIMICA ACTA, (762), 39-46, doi,   ImpFact5: 4.344

Conformational changes of beta-carotene and zeaxanthin immersed in a model membrane through atomistic molecular dynamics simulations
Cerezo, J; Zuniga, J; Bastida, A; Requena, A; Ceron-Carrasco, JP
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15 (17), 6527-6538, doi,   ImpFact5: 3.976

Interplay between solvent models and predicted optical spectra: A TD-DFT study of 7-OH-coumarin
Ceron-Carrasco, JP; Fanuel, M; Charaf-Eddin, A; Jacquemin, D
CHEMICAL PHYSICS LETTERS, (556), 122-126, doi,   ImpFact5: 2.15

Electric field induced DNA damage: an open door for selective mutations
Ceron-Carrasco, JP; Jacquemin, D
CHEMICAL COMMUNICATIONS, 49 (69), 7578-7580, doi,   ImpFact5: 6.226

Electric-field induced mutation of DNA: a theoretical investigation of the GC base pair
Ceron-Carrasco, JP; Jacquemin, D
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15 (13), 4548-4553, doi,   ImpFact5: 3.976

Impact of DNA Environment on the Intrastrand Cross-Link Lesions: Hydrogen Atom Release as the Last Step of Formation of G[8-5m]T
Ceron-Carrasco, JP; Jacquemin, D; Dumont, E
JOURNAL OF PHYSICAL CHEMISTRY B, 117 (51), 16397-16404, doi,   ImpFact5: 3.702

Spectral signatures of thieno[3,4-b]pyrazines: Theoretical interpretations and design of improved structures
Ceron-Carrasco, JP; Siard, A; Jacquemin, D
DYES AND PIGMENTS, 99 (3), 972-978, doi,   ImpFact5: 3.433

Investigation of Astatine(III) Hydrolyzed Species: Experiments and Relativistic Calculations
Champion, J; Sabatie-Gogova, A; Bassal, F; Ayed, T; Alliot, C; Galland, N; Montavon, G
JOURNAL OF PHYSICAL CHEMISTRY A, 117 (9), 1983-1990, doi,   ImpFact5: 2.856

Is the Tamm-Dancoff Approximation Reliable for the Calculation of Absorption and Fluorescence Band Shapes?
Chantzis, A; Laurent, AD; Adamo, C; Jacquemin, D
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (10), 4517-4525, doi,   ImpFact5: 5.936

Choosing a Functional for Computing Absorption and Fluorescence Band Shapes with TD-DFT
Charaf-Eddin, A; Planchat, A; Mennucci, B; Adamo, C; Jacquemin, D
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (6), 2749-2760, doi,   ImpFact5: 5.936

Azacalixphyrin: The Hidden Porphyrin Cousin Brought to Light
Chen, ZR; Giorgi, M; Jacquemin, D; Elhabiri, M; Siri, O
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 52 (24), 6250-6254, doi,   ImpFact5: 13.56

Boranil and Related NBO Dyes: Insights From Theory
Chibani, S; Charaf-Eddin, A; Le Guennic, B; Jacquemin, D
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (7), 3127-3135, doi,   ImpFact5: 5.936

Revisiting the optical signatures of BODIPY with ab initio tools
Chibani, S; Le Guennic, B; Charaf-Eddin, A; Laurent, AD; Jacquemin, D
CHEMICAL SCIENCE, 4 (5), 1950-1963, doi,   ImpFact5: 8.33

Design of hybrid conjugates based on chemical similarity
Fabregat, G; Ballano, G; Casanovas, J; Laurent, AD; Armelin, E; del Valle, LJ; Cativiela, C; Jacquemin, D; Aleman, C
RSC ADVANCES, 3 (43), 21069-21083, doi,   ImpFact5: 2.567

Fluorescent carboxylic and phosphonic acids: comparative photophysics from solution to organic nanoparticles
Faucon, A; Lenk, R; Hemez, J; Gautron, E; Jacquemin, D; Le Questel, JY; Graton, J; Brosseau, A; Ishow, E
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15 (30), 12748-12756, doi,   ImpFact5: 3.976

Diketopyrrolopyrrole-zinc porphyrin, a tuned panchromatic association for dye-sensitized solar cells
Favereau, L; Warnan, J; Anne, FB; Pellegrin, Y; Blart, E; Jacquemin, D; Odobel, F
JOURNAL OF MATERIALS CHEMISTRY A, 1 (26), 7572-7575, doi,   ImpFact5: not available

Diketopyrrolopyrrole derivatives for efficient NiO-based dye-sensitized solar cells
Favereau, L; Warnan, J; Pellegrin, Y; Blart, E; Boujtita, M; Jacquemin, D; Odobel, F
CHEMICAL COMMUNICATIONS, 49 (73), 8018-8020, doi,   ImpFact5: 6.226

Comment on the Article "Gutmann Donor and Acceptor Numbers for Ionic Liquids" by M. Schmeisser, P. Illner, R. Puchta, A. Zahl, and R. van Eldik (Chem. Eur. J. 2012, 18, 10969-10982)
Gal, JF; Laurence, C
CHEMISTRY-A EUROPEAN JOURNAL, 19 (49), 16832-16834, doi,   ImpFact5: 5.623

Hydrogen-Bond Acidity of OH Groups in Various Molecular Environments (Phenols, Alcohols, Steroid Derivatives, and Amino Acids Structures): Experimental Measurements and Density Functional Theory Calculations
Graton, J; Besseau, F; Brossard, AM; Charpentier, E; Deroche, A; Le Questel, JY
JOURNAL OF PHYSICAL CHEMISTRY A, 117 (49), 13184-13193, doi,   ImpFact5: 2.856

TD-DFT study of the pK(a)* for coumarins
Houari, Y; Jacquemin, D; Laurent, AD
CHEMICAL PHYSICS LETTERS, (583), 218-221, doi,   ImpFact5: 2.15

Methodological keys for accurate pK(a)* simulations
Houari, Y; Jacquemin, D; Laurent, AD
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15 (28), 11875-11882, doi,   ImpFact5: 3.976

Spectral Signatures of Perylene Diimide Derivatives: Insights From Theory
Houari, Y; Laurent, AD; Jacquemin, D
JOURNAL OF PHYSICAL CHEMISTRY C, 117 (42), 21682-21691, doi,   ImpFact5: 5.152

Interpretation of experimental hydrogen-bond enthalpies and entropies from COSMO polarisation charge densities
Klamt, A; Reinisch, J; Eckert, F; Graton, J; Le Questel, JY
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15 (19), 7147-7154, doi,   ImpFact5: 3.976

TD-DFT benchmarks: A review
Laurent, AD; Jacquemin, D
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 113 (17), 2019-2039, doi,   ImpFact5: 1.306

The NBO pattern in luminescent chromophores: unravelling excited-state features using TD-DFT
Le Guennic, B; Chibani, S; Charaf-Eddin, A; Massue, J; Ziessel, R; Ulrich, G; Jacquemin, D
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15 (20), 7534-7540, doi,   ImpFact5: 3.976

Halogen-bond interactions: a crystallographic basicity scale towards iodoorganic compounds
Le Questel, JY; Laurence, C; Graton, J
CRYSTENGCOMM, 15 (16), 3212-3221, doi,   ImpFact5: 4.069

A water soluble probe with near infrared two-photon absorption and polarity-induced fluorescence for cerebral vascular imaging
Massin, J; Charaf-Eddin, A; Appaix, F; Bretonniere, Y; Jacquemin, D; van der Sanden, B; Monnereau, C; Andraud, C
CHEMICAL SCIENCE, 4 (7), 2833-2843, doi,   ImpFact5: 8.33

Tuning the NLO properties of polymethineimine chains by chemical substitution
Medved, M; Jacquemin, D
CHEMICAL PHYSICS, (415), 196-206, doi,   ImpFact5: 2.059

Probing the performances of HISS functionals for the description of excited states of molecular systems
Neto, RP; Jacquemin, D; Adamo, C; Ciofini, I
THEORETICAL CHEMISTRY ACCOUNTS, 132 (11), -, doi,   ImpFact5: 3.151

The First Hexadithienylethene-Substituted Tris(bipyridine) metal Complexes as Quadratic NLO Photoswitches: Combined Experimental and DFT Studies
Ordronneau, L; Aubert, V; Guerchais, V; Boucekkine, A; Le Bozec, H; Singh, A; Ledoux, I; Jacquemin, D
CHEMISTRY-A EUROPEAN JOURNAL, 19 (19), 5845-5849, doi,   ImpFact5: 5.623

Inverse versus Normal Dithienylethenes: Computational Investigation of the Photocyclization Reaction
Perrier, A; Aloise, S; Olivucci, M; Jacquemin, D
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 4 (13), 2190-2196, doi,   ImpFact5: 6.651

Full ring closing in a diarylethene hexamer: insights from theory
Perrier, A; Maurel, F; Browne, WR; Jacquemin, D
CHEMICAL COMMUNICATIONS, 49 (39), 4247-4249, doi,   ImpFact5: 6.226

Optical signatures of Boron adducts of Oxasmaragdyrin: insights from theory
Planchat, A; Jacquemin, D
MOLECULAR PHYSICS, 111 (9-11), 1303-1307, doi,   ImpFact5: 1.643

Stereoselective Synthesis of a Bicyclic Norsesquiterpene Backbone - A Possible Route to Nardosinane Derivatives
Selaimia-Ferdjani, O; Kar, A; Chavan, SP; Horeau, M; Viault, G; Pouessel, J; Guillory, X; Blot, V; Tessier, A; Planchat, A; Jacquemin, D; Dubreuil, D; Pipelier, M
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 2013 (31), 7083-7094, doi,   ImpFact5: 3.137

Ruthenium Sensitizer Functionalized by Acetylacetone Anchoring Groups for Dye-Sensitized Solar Cells
Warnan, J; Guerin, VM; Anne, FB; Pellegrin, Y; Blart, E; Jacquemin, D; Pauporte, T; Odobel, F
JOURNAL OF PHYSICAL CHEMISTRY C, 117 (17), 8652-8660, doi,   ImpFact5: 5.152

Pretreatment of the cockroach cercal afferent/giant interneuron synapses with nicotinoids and neonicotinoids differently affects acetylcholine and nicotine-induced ganglionic depolarizations
Yassine, B; Leray, X; Falaise, C; Quinchard, S; Ceron-Carrasco, JP; Jacquemin, D; Graton, J; Le Questel, JY; Thany, SH
INVERTEBRATE NEUROSCIENCE, 13 (2), 91-97, doi,   ImpFact5: not available

Perfluorocyclohexene bridges in inverse DiArylEthenes: synthesis through Pd-catalysed C-H bond activation, experimental and theoretical studies on their photoreactivity
Yuan, KD; Boixel, J; Le Bozec, H; Boucekkine, A; Doucet, H; Guerchais, V; Jacquemin, D
CHEMICAL COMMUNICATIONS, 49 (72), 7896-7898, doi,   ImpFact5: 6.226

 2019   2018   2017   2016   2015   2014   2013   2011   2010   

Publications 2012 (nombre: 38, impact factor moyenné: )

Computing redox potentials for dyes used in p-type dye-sensitized solar cells
Anne, FB; Galland, N; Jacquemin, D
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 112 (24), 3763-3768, doi,   ImpFact5: 1.28

A DFT study of magnetic interactions in photoswitchable systems
Bousquet, D; Peltier, C; Masselin, C; Jacquemin, D; Adamo, C; Ciofini, I
CHEMICAL PHYSICS LETTERS, (542), 13-18, doi,   ImpFact5: 2.215

A theoretical spectroscopy investigation of oxosumanenes
Cauet, E; Jacquemin, D
CHEMICAL PHYSICS LETTERS, (519-20), 49-53, doi,   ImpFact5: 2.215

Antioxidant Properties of beta-Carotene Isomers and Their Role in Photosystems: Insights from Ab Initio Simulations
Cerezo, J; Zuniga, J; Bastida, A; Requena, A; Ceron-Carrasco, JP; Eriksson, LA
JOURNAL OF PHYSICAL CHEMISTRY A, 116 (13), 3498-3506, doi,   ImpFact5: 2.941

Interplay between hydroxyl radical attack and H-bond stability in guanine-cytosine
Ceron-Carrasco, JP; Jacquemin, D
RSC ADVANCES, 2 (31), 11867-11875, doi,   ImpFact5: 2.567

Cisplatin cytotoxicity: a theoretical study of induced mutations
Ceron-Carrasco, JP; Jacquemin, D; Cauet, E
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14 (36), 12457-12464, doi,   ImpFact5: 3.931

Impact of DFT functionals on the predicted magnesium-DNA interaction: an ONIOM study
Ceron-Carrasco, JP; Requena, A; Jacquemin, D
THEORETICAL CHEMISTRY ACCOUNTS, 131 (3), -, doi,   ImpFact5: 2.909

Excited-state nature in benzodifuranone dyes: Insights from ab initio simulations
Ceron-Carrasco, JP; Ripoche, A; Odobel, F; Jacquemin, D
DYES AND PIGMENTS, 92 (3), 1144-1152, doi,   ImpFact5: 3.28

A qualitative failure of B3LYP for textbook organic reactions
Cheron, N; Jacquemin, D; Fleurat-Lessard, P
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14 (19), 7170-7175, doi,   ImpFact5: 3.931

On the Computation of Adiabatic Energies in Aza-Boron-Dipyrromethene Dyes
Chibani, S; Le Guennic, B; Charaf-Eddin, A; Maury, O; Andraud, C; Jacquemin, D
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8 (9), 3303-3313, doi,   ImpFact5: 5.673

Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory (vol 116, pg 11946, 2012)
Ciofini, I; Le Bahers, T; Adamo, C; Odobel, F; Jacquemin, D
JOURNAL OF PHYSICAL CHEMISTRY C, 116 (27), 14736-14736, doi,   ImpFact5: 5.049

Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory
Ciofini, I; Le Bahers, T; Adamo, C; Odobel, F; Jacquemin, D
JOURNAL OF PHYSICAL CHEMISTRY C, 116 (22), 11946-11955, doi,   ImpFact5: 5.049

Polyaminoquinoline Iron Chelators for Vectorization of Antiproliferative Agents: Design, Synthesis, and Validation
Corce, V; Morin, E; Guiheneuf, S; Renault, E; Renaud, S; Cannie, I; Tripier, R; Lima, LMP; Julienne, K; Gouin, SG; Loreal, O; Deniaud, D; Gaboriau, F
BIOCONJUGATE CHEMISTRY, 23 (9), 1952-1968, doi,   ImpFact5: 5.224

Superior Performance of Range-Separated Hybrid Functionals for Describing sigma* <- sigma UV-Vis Signatures of Three-Electron Two-Center Anions
Dupont, C; Dumont, E; Jacquemin, D
JOURNAL OF PHYSICAL CHEMISTRY A, 116 (12), 3237-3246, doi,   ImpFact5: 2.941

Mapping of the interaction sites of galanthamine: a quantitative analysis through pairwise potentials and quantum chemistry
Galland, N; Kone, S; Le Questel, JY
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 26 (10), 1111-1126, doi,   ImpFact5: 3.665

Long-Range Electron Transfer in Zinc-Phthalocyanine-Oligo(Phenylene-ethynylene)-Based Donor-Bridge-Acceptor Dyads
Goransson, E; Boixel, J; Fortage, J; Jacquemin, D; Becker, HC; Blart, E; Hammarstrom, L; Odobel, F
INORGANIC CHEMISTRY, 51 (21), 11500-11512, doi,   ImpFact5: 4.553

A DFT-D evaluation of the complexation of a molecular tweezer with small aromatic molecules
Graton, J; Le Questel, JY; Legouin, B; Uriac, P; van de Weghe, P; Jacquemin, D
CHEMICAL PHYSICS LETTERS, (522), 11-16, doi,   ImpFact5: 2.215

Molecular Tweezers in Host-Guest Complexes: A Computational Study through a DFT-D Approach
Graton, J; Legouin, B; Besseau, F; Uriac, P; Le Questel, JY; van de Weghe, P; Jacquemin, D
JOURNAL OF PHYSICAL CHEMISTRY C, 116 (43), 23067-23074, doi,   ImpFact5: 5.049

An Unexpected and Significantly Lower Hydrogen-Bond-Donating Capacity of Fluorohydrins Compared to Nonfluorinated Alcohols
Graton, J; Wang, Z; Brossard, AM; Monteiro, DG; Le Questel, JY; Linclau, B
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 51 (25), 6176-6180, doi,   ImpFact5: 13.195

Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium-enamine conversion in a proline-catalyzed reaction
Hubin, PO; Jacquemin, D; Leherte, L; Andre, JM; van Duin, ACT; Vercauteren, DP
THEORETICAL CHEMISTRY ACCOUNTS, 131 (8), -, doi,   ImpFact5: 2.909

3-Fluoro- and 3,3-Difluoro-3,4-dideoxy-KRN7000 Analogues as New Potent Immunostimulator Agents: Total Synthesis and Biological Evaluation in Human Invariant Natural Killer T Cells and Mice
Hunault, J; Diswall, M; Frison, JC; Blot, V; Rocher, J; Marionneau-Lambot, S; Oullier, T; Douillard, JY; Guillarme, S; Saluzzo, C; Dujardin, G; Jacquemin, D; Graton, J; Le Questel, JY; Evain, M; Lebreton, J; Dubreuil, D; Le Pendu, J; Pipelier, M
JOURNAL OF MEDICINAL CHEMISTRY, 55 (3), 1227-1241, doi,   ImpFact5: 5.321

Spectroscopic properties of mono- and bis-azopyrroles
Jacquemin, D
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 112 (9), 2043-2050, doi,   ImpFact5: 1.28

Basis set and functional effects on excited-state properties: Three bicyclic chromogens as working examples
Jacquemin, D; Adamo, C
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 112 (9), 2135-2141, doi,   ImpFact5: 1.28

Impact of Vibronic Couplings on Perceived Colors: Two Anthraquinones as a Working Example
Jacquemin, D; Bremond, E; Ciofini, I; Adamo, C
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3 (4), 468-471, doi,   ImpFact5: 6.217

What is the "best" atomic charge model to describe through-space charge-transfer excitations?
Jacquemin, D; Le Bahers, T; Adamo, C; Ciofini, I
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14 (16), 5383-5388, doi,   ImpFact5: 3.931

TD-DFT Assessment of Functionals for Optical 0-0 Transitions in Solvated Dyes
Jacquemin, D; Planchat, A; Adamo, C; Mennucci, B
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8 (7), 2359-2372, doi,   ImpFact5: 5.673

Verdict: Time-Dependent Density Functional Theory "Not Guilty" of Large Errors for Cyanines
Jacquemin, D; Zhao, Y; Valero, R; Adamo, C; Ciofini, I; Truhlar, DG
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8 (4), 1255-1259, doi,   ImpFact5: 5.673

Aza-boron-dipyrromethene dyes: TD-DFT benchmarks, spectral analysis and design of original near-IR structures
Le Guennic, B; Maury, O; Jacquemin, D
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14 (1), 157-164, doi,   ImpFact5: 3.931

Study of N-1-alkylation of indoles from the reaction of 2(or 3)-aminoindole-3-(or 2) carbonitriles with DMF-dialkylacetals
Loidreau, Y; Melissen, S; Levacher, V; Loge, C; Graton, J; Le Questel, JY; Besson, T
ORGANIC & BIOMOLECULAR CHEMISTRY, 10 (25), 4916-4925, doi,   ImpFact5: 3.652

Intermolecular interactions in electron transfer through stretched helical peptides
Lopez-Perez, DE; Revilla-Lopez, G; Jacquemin, D; Zanuy, D; Palys, B; Sek, S; Aleman, C
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14 (29), 10332-10344, doi,   ImpFact5: 3.931

Ab initio modeling of optical spectra in pH-sensitive diarylethenes
Maurel, F; Perrier, A; Jacquemin, D
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 112 (4), 1122-1133, doi,   ImpFact5: 1.28

Photoswitching of the second-order nonlinearity of a tetrahedral octupolar multi DTE-based copper(I) complex
Nitadori, H; Ordronneau, L; Boixel, J; Jacquemin, D; Boucekkine, A; Singh, A; Akita, M; Ledoux, I; Guerchais, V; Le Bozec, H
CHEMICAL COMMUNICATIONS, 48 (84), 10395-10397, doi,   ImpFact5: 6.082

Single Molecule Multiphotochromism with Diarylethenes
Perrier, A; Maurel, F; Jacquemin, D
ACCOUNTS OF CHEMICAL RESEARCH, 45 (8), 1173-1182, doi,   ImpFact5: 22.507

On the photochromic properties of dithienylethenes grafted on gold clusters
Perrier, A; Tesson, S; Jacquemin, D; Maurel, F
COMPUTATIONAL AND THEORETICAL CHEMISTRY, (990), 167-176, doi,   ImpFact5: 1.141

Introducing the ELF Topological Analysis in the Field of Quasirelativistic Quantum Calculations
Pilme, J; Renault, E; Ayed, T; Montavon, G; Galland, N
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8 (9), 2985-2990, doi,   ImpFact5: 5.673

Characterization of At- species in simple and biological media by high performance anion exchange chromatography coupled to gamma detector
Sabatie-Gogova, A; Champion, J; Huclier, S; Michel, N; Pottier, F; Galland, N; Asfari, Z; Cherel, M; Montavon, G
ANALYTICA CHIMICA ACTA, (721), 182-188, doi,   ImpFact5: 4.144

Electrochemical Cleavage of Sulfonamides: An Efficient and Tunable Strategy to Prevent beta-Fragmentation and Epimerization
Viaud, P; Coeffard, V; Thobie-Gautier, C; Beaudet, I; Galland, N; Quintard, JP; Le Grognec, E
ORGANIC LETTERS, 14 (3), 942-945, doi,   ImpFact5: 5.558

Diketopyrrolopyrrole-Porphyrin Conjugates as Broadly Absorbing Sensitizers for Dye-Sensitized Solar Cells
Warnan, J; Favereau, L; Meslin, F; Severac, M; Blart, E; Pellegrin, Y; Jacquemin, D; Odobel, F
CHEMSUSCHEM, 5 (8), 1568-1577, doi,   ImpFact5: 7.171

 2019   2018   2017   2016   2015   2014   2013   2012   2010   

Publications 2011 (nombre: 32, impact factor moyenné: )

Structural Features and Hydrogen-Bond Properties of Galanthamine and Codeine: An Experimental and Theoretical Study
Atkinson, AP; Baguet, E; Galland, N; Le Questel, JY; Planchat, A; Graton, J
CHEMISTRY-A EUROPEAN JOURNAL, 17 (41), 11637-11649, doi,   ImpFact5: 5.477

Structural features and protonation site of epibatidine in the gas phase: an investigation through infrared multiphoton dissociation spectroscopy and computational chemistry
Atkinson, AP; Planchat, A; Graton, J; Renault, E; Gregoire, G; Le Questel, JY
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13 (6), 2272-2277, doi,   ImpFact5: 3.859

Atomistic Molecular Dynamics Simulations of the Interactions of Oleic and 2-Hydroxyoleic Acids with Phosphatidylcholine Bilayers
Cerezo, J; Zuniga, J; Bastida, A; Requena, A; Ceron-Carrasco, JP
JOURNAL OF PHYSICAL CHEMISTRY B, 115 (40), 11727-11738, doi,   ImpFact5: 4.425

Influence of Mg2+ on the Guanine-Cytosine Tautomeric Equilibrium: Simulations of the Induced Intermolecular Proton Transfer
Ceron-Carrasco, JP; Jacquemin, D
CHEMPHYSCHEM, 12 (14), 2615-2623, doi,   ImpFact5: 3.637

Combined effect of stacking and solvation on the spontaneous mutation in DNA
Ceron-Carrasco, JP; Zuniga, J; Requena, A; Perpete, EA; Michaux, C; Jacquemin, D
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13 (32), 14584-14589, doi,   ImpFact5: 3.859

Assessment of an effective quasirelativistic methodology designed to study astatine chemistry in aqueous solution
Champion, J; Seydou, M; Sabatie-Gogova, A; Renault, E; Montavon, G; Galland, N
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13 (33), 14984-14992, doi,   ImpFact5: 3.859

Multiswitchable Acidichromic and Photochromic Bisdiarylethene. An Experimental and Theoretical Study
Cipolloni, M; Heynderickx, A; Maurel, F; Perrier, A; Jacquemin, D; Siri, O; Ortica, F; Favaro, G
JOURNAL OF PHYSICAL CHEMISTRY C, 115 (46), 23096-23106, doi,   ImpFact5: 4.733

Performances of recently-proposed functionals for describing disulfide radical anions and similar systems
Dumont, E; Laurent, AD; Assfeld, X; Jacquemin, D
CHEMICAL PHYSICS LETTERS, 501 (4-6), 245-251, doi,   ImpFact5: 2.23

Ground Electronic State of Peptide Cation Radicals: A Delocalized Unpaired Electron?
Gilson, AI; van der Rest, G; Chamot-Rooke, J; Kurlancheek, W; Head-Gordon, M; Jacquemin, D; Frison, G
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2 (12), 1426-1431, doi,   ImpFact5: 6.217

New Cyanine Dyes or Not? Theoretical Insights for Model Chains
Jacquemin, D
JOURNAL OF PHYSICAL CHEMISTRY A, 115 (11), 2442-2445, doi,   ImpFact5: 2.844

Bond Length Alternation of Conjugated Oligomers: Wave Function and DFT Benchmarks
Jacquemin, D; Adamo, C
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7 (2), 369-376, doi,   ImpFact5: 4.945

TD-DFT Vibronic Couplings in Anthraquinones: From Basis Set and Functional Benchmarks to Applications for Industrial Dyes
Jacquemin, D; Bremond, E; Planchat, A; Ciofini, I; Adamo, C
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7 (6), 1882-1892, doi,   ImpFact5: 4.945

Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments
Jacquemin, D; Mennucci, B; Adamo, C
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13 (38), 16987-16998, doi,   ImpFact5: 3.859

Comparison of Microhydration Methods: Protonated Glycine as a Working Example
Jacquemin, D; Michaux, C; Perpete, EA; Frison, G
JOURNAL OF PHYSICAL CHEMISTRY B, 115 (13), 3604-3613, doi,   ImpFact5: 4.425

Assessment of the omega B97 family for excited-state calculations
Jacquemin, D; Perpete, EA; Ciofini, I; Adamo, C
THEORETICAL CHEMISTRY ACCOUNTS, 128 (1), 127-136, doi,   ImpFact5: 2.627

Photochromic properties of a dithienylethene-indolinooxazolidine switch: A theoretical investigation
Jacquemin, D; Perpete, EA; Maurel, F; Perrier, A
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 963 (1), 63-70, doi,   ImpFact5: not available

Absorption Spectra of Azobenzenes Simulated With Time-Dependent Density Functional Theory
Jacquemin, D; Preat, J; Perpete, EA; Vercauteren, DP; Andre, JM; Ciofini, I; Adamo, C
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 111 (15), 4224-4240, doi,   ImpFact5: 1.305

Can Quantum-Mechanical Calculations Yield Reasonable Estimates of Hydrogen-Bonding Acceptor Strength? The Case of Hydrogen-Bonded Complexes of Methanol
Kone, M; Illien, B; Laurence, C; Graton, J
JOURNAL OF PHYSICAL CHEMISTRY A, 115 (47), 13975-13985, doi,   ImpFact5: 2.844

The Diiodine Basicity Scale: Toward a General Halogen-Bond Basicity Scale
Laurence, C; Graton, J; Berthelot, M; El Ghomari, MJ
CHEMISTRY-A EUROPEAN JOURNAL, 17 (37), 10431-10444, doi,   ImpFact5: 5.477

An Overview of Lewis Basicity and Affinity Scales
Laurence, C; Graton, J; Gal, JF
JOURNAL OF CHEMICAL EDUCATION, 88 (12), 1651-1657, doi,   ImpFact5: 0.673

New insights on the molecular features and electrophysiological properties of dinotefuran, imidacloprid and acetamiprid neonicotinoid insecticides
Le Questel, JY; Graton, J; Ceron-Carrasco, JP; Jacquemin, D; Planchat, A; Thany, SH
BIOORGANIC & MEDICINAL CHEMISTRY, 19 (24), 7623-7634, doi,   ImpFact5: 3.108

An ab initio simulation of a dithienylethene/phenoxynaphthacenequinone photochromic hybrid
Maurel, F; Perrier, A; Jacquemin, D
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 218 (1), 33-40, doi,   ImpFact5: 2.518

Ruthenium polypyridine complexes as sensitizers in NiO based p-type dye-sensitized solar cells: Effects of the anchoring groups
Pellegrin, Y; Le Pleux, L; Blart, E; Renaud, A; Chavillon, B; Szuwarski, N; Boujtita, M; Cario, L; Jobic, S; Jacquemin, D; Odobel, F
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 219 (2-3), 235-242, doi,   ImpFact5: 2.518

A theoretical spectroscopy investigation of bifunctional platinum-bridged diarylethenes
Perrier, A; Maurel, F; Ciofini, I; Jacquemin, D
CHEMICAL PHYSICS LETTERS, 502 (1-3), 77-81, doi,   ImpFact5: 2.23

Nature of the excited states in large photochromic dimers: A TD-DFT examination
Perrier, A; Maurel, F; Jacquemin, D
CHEMICAL PHYSICS LETTERS, 509 (4-6), 129-133, doi,   ImpFact5: 2.23

Interplay Between Electronic and Steric Effects in Multiphotochromic Diarylethenes
Perrier, A; Maurel, F; Jacquemin, D
JOURNAL OF PHYSICAL CHEMISTRY C, 115 (18), 9193-9203, doi,   ImpFact5: 4.733

Diarylethene-dihydroazulene multimode photochrome: a theoretical spectroscopic investigation
Perrier, A; Maurel, F; Jacquemin, D
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13 (30), 13791-13799, doi,   ImpFact5: 3.859

Key Building Block of Photoresponsive Biomimetic Systems
Revilla-Lopez, G; Laurent, AD; Perpete, EA; Jacquemin, D; Torras, J; Assfeld, X; Aleman, C
JOURNAL OF PHYSICAL CHEMISTRY B, 115 (5), 1232-1242, doi,   ImpFact5: 4.425

Non-thermal internal energy distribution of ions observed in an electrospray source interfaced with a sector mass spectrometer
Rondeau, D; Galland, N; Zins, EL; Pepe, C; Drahos, L; Vekey, K
JOURNAL OF MASS SPECTROMETRY, 46 (2), 100-111, doi,   ImpFact5: 3.242

Structural study of piracetam polymorphs and cocrystals: crystallography redetermination and quantum mechanics calculations
Tilborg, A; Jacquemin, D; Norberg, B; Perpete, E; Michaux, C; Wouters, J
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, (67), 499-507, doi,   ImpFact5: 2.029

Influence of the Structure of Polyfluorinated Alcohols on Bronsted Acidity/Hydrogen-Bond Donor Ability and Consequences on the Promoter Effect
Vuluga, D; Legros, J; Crousse, B; Slawin, AMZ; Laurence, C; Nicolet, P; Bonnet-Delpon, D
JOURNAL OF ORGANIC CHEMISTRY, 76 (4), 1126-1133, doi,   ImpFact5: 3.818

A compact diketopyrrolopyrrole dye as efficient sensitizer in titanium dioxide dye-sensitized solar cells
Warnan, J; Favereau, L; Pellegrin, Y; Blart, E; Jacquemin, D; Odobel, F
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 226 (1), 9-15, doi,   ImpFact5: 2.518

 2019   2018   2017   2016   2015   2014   2013   2012   2011   

Publications 2010 (nombre: 7, impact factor moyenné: )

Theoretical Study of the Tautomerism in the One-Electron Oxidized Guanine-Cytosine Base Pair
Ceron-Carrasco, JP; Requena, A; Perpete, EA; Michaux, C; Jacquemin, D
JOURNAL OF PHYSICAL CHEMISTRY B, 114 (42), 13439-13445, doi,   ImpFact5: 4.581

Astatine Standard Redox Potentials and Speciation in Acidic Medium
Champion, J; Alliot, C; Renault, E; Mokili, BM; Cherel, M; Galland, N; Montavon, G
JOURNAL OF PHYSICAL CHEMISTRY A, 114 (1), 576-582, doi,   ImpFact5: 2.98

On the TD-DFT Accuracy in Determining Single and Double Bonds in Excited-State Structures of Organic Molecules
Guido, CA; Jacquemin, D; Adamo, C; Mennucci, B
JOURNAL OF PHYSICAL CHEMISTRY A, 114 (51), 13402-13410, doi,   ImpFact5: 2.98

On the Absorption Spectra of Recently Synthesized Carbonyl Dyes: TD-DFT Insights
Jacquemin, D; Peltier, C; Ciofini, I
JOURNAL OF PHYSICAL CHEMISTRY A, 114 (35), 9579-9582, doi,   ImpFact5: 2.98

An Enthalpic Scale of Hydrogen-Bond Basicity. 4. Carbon pi Bases, Oxygen Bases, and Miscellaneous Second-Row, Third-Row, and Fourth-Row Bases and a Survey of the 4-Fluorophenol Affinity Scale
Laurence, C; Graton, J; Berthelot, M; Besseau, F; Le Questel, JY; Lucon, M; Ouvrard, C; Planchat, A; Renault, E
JOURNAL OF ORGANIC CHEMISTRY, 75 (12), 4105-4123, doi,   ImpFact5: 3.994

Theoretical Study of the Structures and Hydrogen-Bond Properties of New Alternated Heterocyclic Compounds
Tabatchnik, A; Blot, V; Pipelier, M; Dubreuil, D; Renault, E; Le Questel, JY
JOURNAL OF PHYSICAL CHEMISTRY A, 114 (22), 6413-6422, doi,   ImpFact5: 2.98

Electrochemical Synthesis and Characterisation of Alternating Tripyridyl-Dipyrrole Molecular Strands with Multiple Nitrogen-Based Donor-Acceptor Binding Sites
Tabatchnik-Rebillon, A; Aube, C; Bakkali, H; Delaunay, T; Manh, GT; Blot, V; Thobie-Gautier, C; Renault, E; Soulard, M; Planchat, A; Le Questel, JY; Le Guevel, R; Guguen-Guillouzo, C; Kauffmann, B; Ferrand, Y; Huc, I; Urgin, K; Condon, S; Leonel, E; Evain, M; Lebreton, J; Jacquemin, D; Pipelier, M; Dubreuil, D
CHEMISTRY-A EUROPEAN JOURNAL, 16 (39), 11876-11889, doi,   ImpFact5: 5.563