| Year |
Citation |
Score |
| 2022 |
Di Grande S, Ciofini I, Adamo C, Pagliai M, Cardini G. Absorption Spectra of Flexible Fluorescent Probes by a Combined Computational Approach: Molecular Dynamics Simulations and Time-Dependent Density Functional Theory. The Journal of Physical Chemistry. A. 126: 8809-8817. PMID 36383687 DOI: 10.1021/acs.jpca.2c04637 |
0.319 |
|
| 2021 |
Maschietto F, Campetella M, Sanz García J, Adamo C, Ciofini I. Chasing unphysical TD-DFT excited states in transition metal complexes with a simple diagnostic tool. The Journal of Chemical Physics. 154: 204102. PMID 34241186 DOI: 10.1063/5.0050680 |
0.305 |
|
| 2021 |
Luise D, Wilbraham L, Labat F, Ciofini I. Modeling UV-Vis spectra of low dimensional materials using electrostatic embedding: The case of CdSe. Journal of Computational Chemistry. 42: 1212-1224. PMID 33978978 DOI: 10.1002/jcc.26534 |
0.733 |
|
| 2021 |
Tirri B, Mazzone G, Ottochian A, Gomar J, Raucci U, Adamo C, Ciofini I. A combined Monte Carlo/DFT approach to simulate UV-vis spectra of molecules and aggregates: Merocyanine dyes as a case study. Journal of Computational Chemistry. 42: 1054-1063. PMID 33797766 DOI: 10.1002/jcc.26505 |
0.302 |
|
| 2021 |
Brémond É, Ottochian A, Pérez-Jiménez ÁJ, Ciofini I, Scalmani G, Frisch MJ, Sancho-García JC, Adamo C. Assessing challenging intra- and inter-molecular charge-transfer excitations energies with double-hybrid density functionals. Journal of Computational Chemistry. PMID 33748983 DOI: 10.1002/jcc.26517 |
0.309 |
|
| 2020 |
Karges J, Kuang S, Maschietto F, Blacque O, Ciofini I, Chao H, Gasser G. Rationally designed ruthenium complexes for 1- and 2-photon photodynamic therapy. Nature Communications. 11: 3262. PMID 32591538 DOI: 10.1038/S41467-020-16993-0 |
0.306 |
|
| 2020 |
Raucci U, Chiariello MG, Coppola F, Perrella F, Savarese M, Ciofini I, Rega N. An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions. Journal of Computational Chemistry. 41: 1835-1841. PMID 32500950 DOI: 10.1002/Jcc.26224 |
0.35 |
|
| 2020 |
Huet L, Perfetto A, Muniz-Miranda F, Campetella M, Adamo C, Ciofini I. A general density-based index to analyze charge transfer phenomena: from models to butterfly molecules. Journal of Chemical Theory and Computation. PMID 32407118 DOI: 10.1021/Acs.Jctc.0C00296 |
0.355 |
|
| 2020 |
Savarese M, Brémond É, Ciofini I, Adamo C. Electron Spin Densities and Density Functional Approximations: Open-Shell Polycyclic Aromatic Hydrocarbons as Case Study. Journal of Chemical Theory and Computation. PMID 32392058 DOI: 10.1021/Acs.Jctc.0C00059 |
0.367 |
|
| 2020 |
Su J, Zhu T, Pauporté T, Ciofini I, Labat F. Improving the heterointerface in hybrid organic-inorganic perovskite solar cells by surface engineering: Insights from periodic hybrid density functional theory calculations. Journal of Computational Chemistry. PMID 32352189 DOI: 10.1002/Jcc.26215 |
0.393 |
|
| 2020 |
Karges J, Heinemann F, Jakubaszek M, Maschietto F, Subecz C, Dotou M, Vinck R, Blacque O, Tharaud M, Goud B, Viñuelas-Zahinos E, Spingler B, Ciofini I, Gasser G. Rationally Designed Long-Wavelength Absorbing Ru(II) Polypyridyl Complexes as Photosensitizers for Photodynamic Therapy. Journal of the American Chemical Society. PMID 32172564 DOI: 10.1021/Jacs.9B13620 |
0.309 |
|
| 2020 |
Notaro A, Jakubaszek M, Rotthowe N, Maschietto F, Vinck R, Felder PS, Goud B, Tharaud M, Ciofini I, Bedioui F, Winter RF, Gasser G. Increasing the Cytotoxicity of Ru(II) Polypyridyl Complexes by tuning the Electronic Structure of Dioxo Ligands. Journal of the American Chemical Society. PMID 32109057 DOI: 10.1021/Jacs.9B12464 |
0.349 |
|
| 2020 |
Gosset A, Wilbraham L, Lachmanová ŠN, Sokolová R, Dupeyre G, Tuyèras F, Ochsenbein P, Perruchot C, de Rouville HJ, Randriamahazaka H, Pospíšil L, Ciofini I, Hromadová M, Lainé PP. Electron Storage System Based on a Two-Way Inversion of Redox Potentials. Journal of the American Chemical Society. PMID 32101420 DOI: 10.1021/Jacs.9B12762 |
0.711 |
|
| 2020 |
Ottochian A, Morgillo C, Ciofini I, Frisch MJ, Scalmani G, Adamo C. Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states. Journal of Computational Chemistry. PMID 32073175 DOI: 10.1002/Jcc.26170 |
0.405 |
|
| 2020 |
Odobel F, Farré Y, Maschietto F, Föhlinger J, Wykes M, Planchat A, Pellegrin Y, Blart E, Ciofini I, Hammarström L. A comparative investigation of the role of anchoring group on perylene monoimide dyes in NiO based dye-sensitized solar cells. Chemsuschem. PMID 31995667 DOI: 10.1002/Cssc.201903182 |
0.312 |
|
| 2020 |
Figon F, Casas J, Ciofini I, Adamo C. Electronic coupling in the reduced state lies at the origin of color changes of ommochromes Dyes and Pigments. 108661. DOI: 10.1016/J.Dyepig.2020.108661 |
0.438 |
|
| 2019 |
Muniz-Miranda F, Minei P, Contiero L, Labat F, Ciofini I, Adamo C, Bellina F, Pucci A. Aggregation Effects on Pigment Coatings: Pigment Red 179 as a Case Study. Acs Omega. 4: 20315-20323. PMID 31815234 DOI: 10.1021/acsomega.9b02819 |
0.302 |
|
| 2019 |
Zhu T, Su J, Labat F, Ciofini I, Pauporte T. Interfacial Engineering through Chloride-Functionalized Self-Assembled Monolayer for High-Performance Perovskite Solar Cells. Acs Applied Materials & Interfaces. PMID 31813217 DOI: 10.1021/Acsami.9B18034 |
0.329 |
|
| 2019 |
Bremond E, Ciofini I, Sancho-García JC, Adamo C. Double-Hybrid Functionals and Tailored Basis Set: Fullerene (C) Dimer and Isomers as Test Cases. The Journal of Physical Chemistry. A. PMID 31596087 DOI: 10.1021/Acs.Jpca.9B06536 |
0.313 |
|
| 2019 |
Karges J, Heinemann F, Maschietto F, Patra M, Blacque O, Ciofini I, Spingler B, Gasser G. A Ru(II) polypyridyl complex bearing aldehyde functions as a versatile synthetic precursor for long-wavelength absorbing photodynamic therapy photosensitizers. Bioorganic & Medicinal Chemistry. PMID 31103403 DOI: 10.1016/J.Bmc.2019.05.011 |
0.314 |
|
| 2019 |
Garcı A JS, Brémond É, Campetella M, Ciofini I, Adamo C. Small Basis Set Allowing the Recovery of Dispersion Interactions with Double-Hybrid Functionals. Journal of Chemical Theory and Computation. PMID 30921518 DOI: 10.1021/Acs.Jctc.8B01203 |
0.336 |
|
| 2019 |
Sanz García J, Boggio-Pasqua M, Ciofini I, Campetella M. Excited state tracking during the relaxation of coordination compounds. Journal of Computational Chemistry. PMID 30801766 DOI: 10.1002/Jcc.25800 |
0.398 |
|
| 2019 |
Maschietto F, Sanz García J, Campetella M, Ciofini I. Using density based indexes to characterize excited states evolution. Journal of Computational Chemistry. 40: 650-656. PMID 30549077 DOI: 10.1002/Jcc.25750 |
0.412 |
|
| 2019 |
Shiraogawa T, Candel G, Fukuda R, Ciofini I, Adamo C, Okamoto A, Ehara M. Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC-CI and TD-DFT Study. Journal of Computational Chemistry. 40: 127-134. PMID 30144120 DOI: 10.1002/Jcc.25553 |
0.371 |
|
| 2019 |
Blieck R, Perego L, Ciofini I, Grimaud L, Taillefer M, Monnier F. Copper-Catalysed Hydroamination of N-Allenylsulfonamides: The Key Role of Ancillary Coordinating Groups Synthesis. 51: 1225-1234. DOI: 10.1055/S-0037-1611673 |
0.301 |
|
| 2019 |
Perfetto A, Maschietto F, Ciofini I. Following excited states in molecular systems using density-based indexes: A dual emissive system as a test case Journal of Photochemistry and Photobiology a: Chemistry. 383: 111978. DOI: 10.1016/J.Jphotochem.2019.111978 |
0.42 |
|
| 2019 |
Campetella M, Perfetto A, Ciofini I. Quantifying partial hole-particle distance at the excited state: A revised version of the DCT index Chemical Physics Letters. 714: 81-86. DOI: 10.1016/J.Cplett.2018.10.060 |
0.365 |
|
| 2018 |
Yan J, Wilbraham L, Basa PN, Schüttel M, MacDonald JC, Ciofini I, Coudert FX, Burdette SC. Emissive Azobenzenes Delivered on a Silver Coordination Polymer. Inorganic Chemistry. PMID 30444120 DOI: 10.1021/Acs.Inorgchem.8B02845 |
0.741 |
|
| 2018 |
Szemjonov A, Pauporté T, Ithurria SI, Dubertret B, Ciofini I, Labat F. Combined Computational and Experimental Study of CdSeS/ZnS Nanoplatelets: Structural, Vibrational, and Electronic Aspects of Core-Shell Interface Formation. Langmuir : the Acs Journal of Surfaces and Colloids. 34: 13828-13836. PMID 30372080 DOI: 10.1021/Acs.Langmuir.8B02245 |
0.365 |
|
| 2018 |
Wilbraham L, Louis M, Alberga D, Brosseau A, Guillot R, Ito F, Labat F, Métivier R, Allain C, Ciofini I. Revealing the Origins of Mechanically Induced Fluorescence Changes in Organic Molecular Crystals. Advanced Materials (Deerfield Beach, Fla.). e1800817. PMID 29845662 DOI: 10.1002/Adma.201800817 |
0.702 |
|
| 2018 |
Wilbraham L, Adamo C, Ciofini I. Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in transition-metal complexes. The Journal of Chemical Physics. 148: 041103. PMID 29390824 DOI: 10.1063/1.5019641 |
0.739 |
|
| 2018 |
Maschietto F, Campetella M, Frisch MJ, Scalmani G, Adamo C, Ciofini I. How are the charge transfer descriptors affected by the quality of the underpinning electronic density? Journal of Computational Chemistry. PMID 29322526 DOI: 10.1002/Jcc.25144 |
0.431 |
|
| 2018 |
Sanz García J, Maschietto F, Campetella M, Ciofini I. Using Density Based Indexes and Wave Function Methods for the Description of Excited States: Excited State Proton Transfer Reactions as a Test Case. The Journal of Physical Chemistry. A. 122: 375-382. PMID 29232519 DOI: 10.1021/Acs.Jpca.7B10033 |
0.419 |
|
| 2018 |
Perego LA, Payard PA, Haddou B, Ciofini I, Grimaud L. Evidence for a Cooperative Mechanism Involving Two Palladium(0) Centers in the Oxidative Addition of Iodoarenes. Chemistry (Weinheim An Der Bergstrasse, Germany). 24: 2192-2199. PMID 29219222 DOI: 10.1002/Chem.201704899 |
0.32 |
|
| 2018 |
Payard P, Perego LA, Ciofini I, Grimaud L. Taming Nickel-Catalyzed Suzuki-Miyaura Coupling: A Mechanistic Focus on Boron-to-Nickel Transmetalation Acs Catalysis. 8: 4812-4823. DOI: 10.1021/Acscatal.8B00933 |
0.308 |
|
| 2018 |
Santoro A, Tuyèras F, Dupeyre G, Lainé PP, Ciofini I, Nastasi F, Puntoriero F, Campagna S. Pyrimidyl-substituted anthracene fluorophores: Syntheses, absorption spectra, and photophysical properties Dyes and Pigments. 159: 619-636. DOI: 10.1016/J.Dyepig.2018.07.027 |
0.382 |
|
| 2017 |
Zerdane S, Wilbraham L, Cammarata M, Iasco O, Rivière E, Boillot ML, Ciofini I, Collet E. Comparison of structural dynamics and coherence of d-d and MLCT light-induced spin state trapping. Chemical Science. 8: 4978-4986. PMID 28959422 DOI: 10.1039/C6Sc05624E |
0.717 |
|
| 2017 |
Savarese M, Guido CA, Brémond E, Ciofini I, Adamo C. Metrics for Molecular Electronic Excitations: A Comparison between Orbital- and Density-Based Descriptors. The Journal of Physical Chemistry. A. 121: 7543-7549. PMID 28895739 DOI: 10.1021/Acs.Jpca.7B07080 |
0.435 |
|
| 2017 |
Rousset E, Ciofini I, Marvaud V, Hanan GS. Facile One-Pot Synthesis of Ruthenium(II) Quaterpyridine-Based Photosensitizers for Photocatalyzed Hydrogen Production. Inorganic Chemistry. PMID 28770999 DOI: 10.1021/Acs.Inorgchem.7B00771 |
0.369 |
|
| 2017 |
Campetella M, Maschietto F, Frisch MJ, Scalmani G, Ciofini I, Adamo C. Charge transfer excitations in TDDFT: A ghost-hunter index. Journal of Computational Chemistry. 38: 2151-2156. PMID 28763141 DOI: 10.1002/Jcc.24862 |
0.422 |
|
| 2017 |
Wilbraham L, Verma P, Truhlar DG, Gagliardi L, Ciofini I. Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost. The Journal of Physical Chemistry Letters. 2026-2030. PMID 28436662 DOI: 10.1021/Acs.Jpclett.7B00570 |
0.716 |
|
| 2017 |
Savarese M, Raucci U, Fukuda R, Adamo C, Ehara M, Rega N, Ciofini I. Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study. Journal of Computational Chemistry. 38: 1084-1092. PMID 28409849 DOI: 10.1002/Jcc.24780 |
0.431 |
|
| 2017 |
Di Tommaso S, Bousquet D, Moulin D, Baltenneck F, Riva P, David H, Fadli A, Gomar J, Ciofini I, Adamo C. Theoretical approaches for predicting the color of rigid dyes in solution. Journal of Computational Chemistry. PMID 28294374 DOI: 10.1002/Jcc.24774 |
0.362 |
|
| 2017 |
Perego LA, Blieck R, Groué A, Monnier F, Taillefer M, Ciofini I, Grimaud L. Copper-Catalyzed Hydroamination of Allenes: from Mechanistic Understanding to Methodology Development Acs Catalysis. 7: 4253-4264. DOI: 10.1021/Acscatal.7B00911 |
0.323 |
|
| 2017 |
Presti D, Wilbraham L, Targa C, Labat F, Pedone A, Menziani MC, Ciofini I, Adamo C. Understanding Aggregation-Induced Emission in Molecular Crystals: Insights from Theory The Journal of Physical Chemistry C. 121: 5747-5752. DOI: 10.1021/Acs.Jpcc.7B00488 |
0.717 |
|
| 2017 |
Alberto ME, Di Tommaso S, Ricca C, Ciofini I, Adamo C. Dioxygenation of metal(II)-cysteinato complexes in CDO biomimetic models: Can ruthenium and osmium reach iron performances? International Journal of Quantum Chemistry. 118: e25525. DOI: 10.1002/Qua.25525 |
0.319 |
|
| 2017 |
Pocquet L, Vologdin N, Mangiatordi GF, Ciofini I, Nicolotti O, Thorimbert S, Salmain M. Supramolecular Anchoring of NCN-Pincer Palladium Complexes into a β-Barrel Protein Host: Molecular-Docking and Reactivity Insights European Journal of Inorganic Chemistry. 2017: 3622-3634. DOI: 10.1002/Ejic.201700365 |
0.324 |
|
| 2017 |
Perego LA, Blieck R, Michel J, Ciofini I, Grimaud L, Taillefer M, Monnier F. Copper-Catalyzed Hydroamination of N
-Allenylazoles: Access to Amino-Substituted N
-Vinylazoles Advanced Synthesis & Catalysis. 359: 4388-4392. DOI: 10.1002/Adsc.201700965 |
0.323 |
|
| 2016 |
Raucci U, Ciofini I, Adamo C, Rega N. Unveiling the Reactivity of a Synthetic Mimic of the Oxygen Evolving Complex. The Journal of Physical Chemistry Letters. 7: 5015-5021. PMID 27973871 DOI: 10.1021/Acs.Jpclett.6B02144 |
0.351 |
|
| 2016 |
Wykes M, Odobel F, Adamo C, Ciofini I, Labat F. Anchoring groups for dyes in p-DSSC application: insights from DFT. Journal of Molecular Modeling. 22: 289. PMID 27853949 DOI: 10.1007/S00894-016-3155-1 |
0.378 |
|
| 2016 |
Wilbraham L, Coudert FX, Ciofini I. Modelling photophysical properties of metal-organic frameworks: a density functional theory based approach. Physical Chemistry Chemical Physics : Pccp. 18: 25176-25182. PMID 27722300 DOI: 10.1039/C6Cp04056J |
0.774 |
|
| 2016 |
Brémond E, Ciofini I, Sancho-García JC, Adamo C. Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists. Accounts of Chemical Research. 49: 1503-13. PMID 27494122 DOI: 10.1021/Acs.Accounts.6B00232 |
0.434 |
|
| 2016 |
Wilbraham L, Adamo C, Labat F, Ciofini I. Electrostatic Embedding To Model the Impact of Environment on Photophysical Properties of Molecular Crystals: A Self-Consistent Charge Adjustment Procedure. Journal of Chemical Theory and Computation. 12: 3316-24. PMID 27231786 DOI: 10.1021/Acs.Jctc.6B00263 |
0.752 |
|
| 2016 |
Presti D, Labat F, Pedone A, Frisch MJ, Hratchian HP, Ciofini I, Cristina Menziani M, Adamo C. Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach. Journal of Computational Chemistry. 37: 861-70. PMID 26919703 DOI: 10.1002/Jcc.24282 |
0.452 |
|
| 2016 |
Savarese M, Brémond É, Adamo C, Rega N, Ciofini I. Excited-State Proton Transfer and Intramolecular Charge Transfer in 1,3-Diketone Molecules. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 17: 1530-8. PMID 26751998 DOI: 10.1002/Cphc.201500908 |
0.441 |
|
| 2016 |
Brémond É, Ciofini I, Adamo C. Gradient-regulated connection-based correction for the PBE exchange: the PBEtrans model Molecular Physics. 114: 1059-1065. DOI: 10.1080/00268976.2015.1132788 |
0.331 |
|
| 2016 |
Alberga D, Ciofini I, Mangiatordi GF, Pedone A, Lattanzi G, Roncali J, Adamo C. Effects of Substituents on Transport Properties of Molecular Materials for Organic Solar Cells: A Theoretical Investigation Chemistry of Materials. 29: 673-681. DOI: 10.1021/Acs.Chemmater.6B04277 |
0.386 |
|
| 2016 |
Savarese M, Raucci U, Netti PA, Adamo C, Rega N, Ciofini I. A qualitative model to identify non-radiative decay channels: the spiropyran as case study Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-1966-X |
0.373 |
|
| 2016 |
Presti D, Pedone A, Ciofini I, Labat F, Menziani MC, Adamo C. Optical properties of the dibenzothiazolylphenol molecular crystals through ONIOM calculations: the effect of the electrostatic embedding scheme Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-1808-X |
0.458 |
|
| 2016 |
Fabre I, Perego LA, Bergès J, Ciofini I, Grimaud L, Taillefer M. Antagonistic Effect of Acetates in C-N Bond Formation with In Situ Generated Diazonium Salts: A Combined Theoretical and Experimental Study European Journal of Organic Chemistry. 2016: 5887-5896. DOI: 10.1002/Ejoc.201600891 |
0.335 |
|
| 2015 |
Savarese M, Brémond É, Antonov L, Ciofini I, Adamo C. Computational Insights into Excited-State Proton-Transfer Reactions in Azo and Azomethine Dyes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 16: 3966-73. PMID 26441214 DOI: 10.1002/Cphc.201500589 |
0.442 |
|
| 2015 |
Chevreux S, Allain C, Wilbraham L, Nakatani K, Jacques P, Ciofini I, Lemercier G. Solvent tuned single molecule dual emission in protic solvents: effect of polarity and H-bonding. Faraday Discussions. PMID 26411633 DOI: 10.1039/C5Fd00054H |
0.707 |
|
| 2015 |
Lachmanová Š, Dupeyre G, Tarábek J, Ochsenbein P, Perruchot C, Ciofini I, Hromadová M, Pospíšil L, Lainé PP. Kinetics of Multielectron Transfers and Redox-Induced Structural Changes in N-Aryl-Expanded Pyridiniums: Establishing Their Unusual, Versatile Electrophoric Activity. Journal of the American Chemical Society. 137: 11349-64. PMID 26280907 DOI: 10.1021/Jacs.5B05545 |
0.381 |
|
| 2015 |
Alberga D, Perrier A, Ciofini I, Mangiatordi GF, Lattanzi G, Adamo C. Morphological and charge transport properties of amorphous and crystalline P3HT and PBTTT: insights from theory. Physical Chemistry Chemical Physics : Pccp. 17: 18742-50. PMID 26118645 DOI: 10.1039/C5Cp02769A |
0.34 |
|
| 2015 |
Pauporté T, Lupan O, Zhang J, Tugsuz T, Ciofini I, Labat F, Viana B. Low-Temperature Preparation of Ag-Doped ZnO Nanowire Arrays, DFT Study, and Application to Light-Emitting Diode. Acs Applied Materials & Interfaces. 7: 11871-80. PMID 25990263 DOI: 10.1021/Acsami.5B01496 |
0.314 |
|
| 2015 |
Rousset E, Chartrand D, Ciofini I, Marvaud V, Hanan GS. Red-light-driven photocatalytic hydrogen evolution using a ruthenium quaterpyridine complex. Chemical Communications (Cambridge, England). 51: 9261-4. PMID 25892095 DOI: 10.1039/C5Cc02124C |
0.302 |
|
| 2015 |
Chevreux S, Paulino Neto R, Allain C, Nakatani K, Jacques P, Ciofini I, Lemercier G. Solvent-tuned dual emission: a structural and electronic interplay highlighting a novel planar ICT (OPICT). Physical Chemistry Chemical Physics : Pccp. 17: 7639-42. PMID 25723844 DOI: 10.1039/C4Cp05661B |
0.386 |
|
| 2015 |
Raucci U, Savarese M, Adamo C, Ciofini I, Rega N. Intrinsic and dynamical reaction pathways of an excited state proton transfer. The Journal of Physical Chemistry. B. 119: 2650-7. PMID 25517266 DOI: 10.1021/Jp508947F |
0.424 |
|
| 2015 |
Wilbraham L, Savarese M, Rega N, Adamo C, Ciofini I. Describing excited state intramolecular proton transfer in dual emissive systems: a density functional theory based analysis. The Journal of Physical Chemistry. B. 119: 2459-66. PMID 25208048 DOI: 10.1021/Jp507425X |
0.76 |
|
| 2015 |
Alberga D, Mangiatordi GF, Labat F, Ciofini I, Nicolotti O, Lattanzi G, Adamo C. Theoretical Investigation of Hole Transporter Materials for Energy Devices The Journal of Physical Chemistry C. 119: 23890-23898. DOI: 10.1021/Acs.Jpcc.5B08981 |
0.362 |
|
| 2015 |
Madern N, Queyriaux N, Chevalley A, Ghasemi M, Nicolotti O, Ciofini I, Mangiatordi GF, Salmain M. Piano-stool d6-rhodium(III) complexes of chelating pyridine-based ligands and their papain bioconjugates for the catalysis of transfer hydrogenation of aryl ketones in aqueous medium Journal of Molecular Catalysis B: Enzymatic. 122: 314-322. DOI: 10.1016/J.Molcatb.2015.10.007 |
0.346 |
|
| 2015 |
Adamo C, Bahers TL, Savarese M, Wilbraham L, García G, Fukuda R, Ehara M, Rega N, Ciofini I. Exploring excited states using Time Dependent Density Functional Theory and density-based indexes Coordination Chemistry Reviews. 304: 166-178. DOI: 10.1016/J.Ccr.2015.03.027 |
0.746 |
|
| 2014 |
Bousquet D, Fukuda R, Jacquemin D, Ciofini I, Adamo C, Ehara M. Benchmark Study on the Triplet Excited-State Geometries and Phosphorescence Energies of Heterocyclic Compounds: Comparison Between TD-PBE0 and SAC-CI. Journal of Chemical Theory and Computation. 10: 3969-79. PMID 26588540 DOI: 10.1021/Ct5003797 |
0.416 |
|
| 2014 |
Presti D, Labat F, Pedone A, Frisch MJ, Hratchian HP, Ciofini I, Menziani MC, Adamo C. Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study. Journal of Chemical Theory and Computation. 10: 5577-85. PMID 26583240 DOI: 10.1021/Ct500868S |
0.366 |
|
| 2014 |
Szemjonov A, Pauporté T, Ciofini I, Labat F. Investigation of the bulk and surface properties of CdSe: insights from theory. Physical Chemistry Chemical Physics : Pccp. 16: 23251-9. PMID 25259379 DOI: 10.1039/C4Cp02886D |
0.372 |
|
| 2014 |
Savarese M, Raucci U, Adamo C, Netti PA, Ciofini I, Rega N. Non-radiative decay paths in rhodamines: new theoretical insights. Physical Chemistry Chemical Physics : Pccp. 16: 20681-8. PMID 25162972 DOI: 10.1039/C4Cp02622E |
0.432 |
|
| 2014 |
Savarese M, Netti PA, Rega N, Adamo C, Ciofini I. Intermolecular proton shuttling in excited state proton transfer reactions: insights from theory. Physical Chemistry Chemical Physics : Pccp. 16: 8661-6. PMID 24676232 DOI: 10.1039/C4Cp00068D |
0.417 |
|
| 2014 |
Le Bahers T, Brémond E, Ciofini I, Adamo C. The nature of vertical excited states of dyes containing metals for DSSC applications: insights from TD-DFT and density based indexes. Physical Chemistry Chemical Physics : Pccp. 16: 14435-44. PMID 24499921 DOI: 10.1039/C3Cp55032J |
0.409 |
|
| 2014 |
Szemjonov A, Pauporté T, Ithurria S, Lequeux N, Dubertret B, Ciofini I, Labat F. Ligand-stabilized CdSe nanoplatelet hybrid structures with tailored geometric and electronic properties. New insights from theory Rsc Adv.. 4: 55980-55989. DOI: 10.1039/C4Ra10082D |
0.356 |
|
| 2014 |
Giard A, Xerri B, Ciofini I, Berthomieu D. Toward a fast evaluation of g -tensor of Cu containing systems: A DFT parametrized approach Chemical Physics Letters. 614: 226-233. DOI: 10.1016/J.Cplett.2014.09.039 |
0.341 |
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| 2014 |
Savarese M, Raucci U, Netti PA, Adamo C, Ciofini I, Rega N. Modeling of charge transfer processes to understand photophysical signatures: The case of Rhodamine 110 Chemical Physics Letters. 610: 148-152. DOI: 10.1016/J.Cplett.2014.07.023 |
0.404 |
|
| 2014 |
Brémond E, Bahers TL, Ricci G, Ciofini I, Adamo C. In silico assessment of the HPLC-UV response coefficients Computational and Theoretical Chemistry. 1040: 1-5. DOI: 10.1016/J.Comptc.2014.03.028 |
0.339 |
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| 2013 |
Bousquet D, Brémond E, Sancho-García JC, Ciofini I, Adamo C. Is There Still Room for Parameter Free Double Hybrids? Performances of PBE0-DH and B2PLYP over Extended Benchmark Sets. Journal of Chemical Theory and Computation. 9: 3444-52. PMID 26584100 DOI: 10.1021/Ct400358F |
0.353 |
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| 2013 |
Bousquet D, Fukuda R, Maitarad P, Jacquemin D, Ciofini I, Adamo C, Ehara M. Excited-State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study. Journal of Chemical Theory and Computation. 9: 2368-79. PMID 26583727 DOI: 10.1021/Ct400097B |
0.412 |
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| 2013 |
Le Bahers T, Pauporté T, Lainé PP, Labat F, Adamo C, Ciofini I. Modeling Dye-Sensitized Solar Cells: From Theory to Experiment. The Journal of Physical Chemistry Letters. 4: 1044-50. PMID 26291375 DOI: 10.1021/Jz400046P |
0.363 |
|
| 2013 |
García G, Ciofini I, Fernández-Gómez M, Adamo C. Confinement Effects on UV-Visible Absorption Spectra: β-Carotene Inside Carbon Nanotube as a Test Case. The Journal of Physical Chemistry Letters. 4: 1239-43. PMID 26282136 DOI: 10.1021/Jz400254H |
0.381 |
|
| 2013 |
Savarese M, Netti PA, Adamo C, Rega N, Ciofini I. Exploring the metric of excited state proton transfer reactions. The Journal of Physical Chemistry. B. 117: 16165-73. PMID 24251592 DOI: 10.1021/Jp406301P |
0.429 |
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| 2013 |
García G, Adamo C, Ciofini I. Evaluating push-pull dye efficiency using TD-DFT and charge transfer indices. Physical Chemistry Chemical Physics : Pccp. 15: 20210-9. PMID 24162782 DOI: 10.1039/C3Cp53740D |
0.381 |
|
| 2013 |
Fortage J, Dupeyre G, Tuyèras F, Marvaud V, Ochsenbein P, Ciofini I, Hromadová M, Pospísil L, Arrigo A, Trovato E, Puntoriero F, Lainé PP, Campagna S. Molecular dyads of ruthenium(II)- or osmium(II)-bis(terpyridine) chromophores and expanded pyridinium acceptors: equilibration between MLCT and charge-separated excited states. Inorganic Chemistry. 52: 11944-55. PMID 24090453 DOI: 10.1021/Ic401639G |
0.417 |
|
| 2013 |
Ehara M, Fukuda R, Adamo C, Ciofini I. Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculations. Journal of Computational Chemistry. 34: 2498-501. PMID 24037799 DOI: 10.1002/Jcc.23423 |
0.413 |
|
| 2013 |
Brémond É, Alberto ME, Russo N, Ricci G, Ciofini I, Adamo C. Photophysical properties of NIR-emitting fluorescence probes: insights from TD-DFT. Physical Chemistry Chemical Physics : Pccp. 15: 10019-27. PMID 23552406 DOI: 10.1039/C3Cp43784A |
0.464 |
|
| 2013 |
Bonvoisin J, Ciofini I. Spectral signature of a Ru(II, III, IV) complex: a combined experimental and theoretical investigation. Dalton Transactions (Cambridge, England : 2003). 42: 7943-51. PMID 23407624 DOI: 10.1039/C3Dt33043E |
0.417 |
|
| 2013 |
Santoni MP, Nastasi F, Campagna S, Hanan GS, Hasenknopf B, Ciofini I. Understanding the redox properties of dinuclear ruthenium(II) complexes by a joint experimental and theoretical analysis. Dalton Transactions (Cambridge, England : 2003). 42: 5281-91. PMID 23400091 DOI: 10.1039/C3Dt32781G |
0.376 |
|
| 2013 |
Tognetti V, Buchard A, Auffrant A, Ciofini I, Le Floch P, Adamo C. Ethylene dimerization catalyzed by mixed phosphine-iminophosphorane nickel(II) complexes: a DFT investigation. Journal of Molecular Modeling. 19: 2107-18. PMID 23187682 DOI: 10.1007/S00894-012-1631-9 |
0.369 |
|
| 2013 |
Brémond É, Ciofini I, Labat F, Ricci G, Adamo C. Simulations of UV–visible spectra for analytical applications: phenothiazines as a case study Molecular Simulation. 40: 169-175. DOI: 10.1080/08927022.2013.840897 |
0.379 |
|
| 2013 |
Brémond É, Kalhor MP, Bousquet D, Mignon P, Ciofini I, Adamo C, Cortona P, Chermette H. Assessing the performances of some recently proposed density functionals for the description of organometallic structures Theoretical Chemistry Accounts. 132. DOI: 10.1007/S00214-013-1401-5 |
0.376 |
|
| 2013 |
Paulino Neto R, Jacquemin D, Adamo C, Ciofini I. Probing the performances of HISS functionals for the description of excited states of molecular systems Theoretical Chemistry Accounts. 132. DOI: 10.1007/S00214-013-1396-Y |
0.407 |
|
| 2012 |
Jacquemin D, Zhao Y, Valero R, Adamo C, Ciofini I, Truhlar DG. Verdict: Time-Dependent Density Functional Theory "Not Guilty" of Large Errors for Cyanines. Journal of Chemical Theory and Computation. 8: 1255-9. PMID 26596742 DOI: 10.1021/Ct200721D |
0.371 |
|
| 2012 |
Jacquemin D, Brémond E, Ciofini I, Adamo C. Impact of Vibronic Couplings on Perceived Colors: Two Anthraquinones as a Working Example. The Journal of Physical Chemistry Letters. 3: 468-71. PMID 26286048 DOI: 10.1021/Jz201552X |
0.37 |
|
| 2012 |
Fortage J, Tuyèras F, Peltier C, Dupeyre G, Calboréan A, Bedioui F, Ochsenbein P, Puntoriero F, Campagna S, Ciofini I, Lainé PP. Tictoid expanded pyridiniums: assessing structural, electrochemical, electronic, and photophysical features. The Journal of Physical Chemistry. A. 116: 7880-91. PMID 22724580 DOI: 10.1021/Jp3043158 |
0.36 |
|
| 2012 |
Fortage J, Puntoriero F, Tuyèras F, Dupeyre G, Arrigo A, Ciofini I, Lainé PP, Campagna S. Photoinduced electron transfer in Os(terpyridine)-biphenylene-(bi)pyridinium assemblies. Inorganic Chemistry. 51: 5342-52. PMID 22524304 DOI: 10.1021/Ic300297P |
0.383 |
|
| 2012 |
Labat F, Le Bahers T, Ciofini I, Adamo C. First-principles modeling of dye-sensitized solar cells: challenges and perspectives. Accounts of Chemical Research. 45: 1268-77. PMID 22497694 DOI: 10.1021/Ar200327W |
0.363 |
|
| 2012 |
Jacquemin D, Le Bahers T, Adamo C, Ciofini I. What is the "best" atomic charge model to describe through-space charge-transfer excitations? Physical Chemistry Chemical Physics : Pccp. 14: 5383-8. PMID 22426115 DOI: 10.1039/C2Cp40261K |
0.381 |
|
| 2012 |
Fortage J, Peltier C, Perruchot C, Takemoto Y, Teki Y, Bedioui F, Marvaud V, Dupeyre G, Pospísil L, Adamo C, Hromadová M, Ciofini I, Lainé PP. Single-step versus stepwise two-electron reduction of polyarylpyridiniums: insights from the steric switching of redox potential compression. Journal of the American Chemical Society. 134: 2691-705. PMID 22200401 DOI: 10.1021/Ja210024Y |
0.336 |
|
| 2012 |
Viana B, Pauporté T, Lupan O, Bahers TL, Ciofini I. Toward blue emission in ZnO based LED Proceedings of Spie. 8278. DOI: 10.1117/12.909871 |
0.314 |
|
| 2012 |
Labat F, Ciofini I, Adamo C. Revisiting the importance of dye binding mode in dye-sensitized solar cells: a periodic viewpoint Journal of Materials Chemistry. 22: 12205. DOI: 10.1039/C2Jm31119D |
0.346 |
|
| 2012 |
Lefèvre G, Franc G, Tlili A, Adamo C, Taillefer M, Ciofini I, Jutand A. Contribution to the mechanism of copper-catalyzed C-N and C-O bond formation Organometallics. 31: 7694-7707. DOI: 10.1021/Om300636F |
0.322 |
|
| 2012 |
Lefèvre G, Franc G, Adamo C, Jutand A, Ciofini I. Influence of the formation of the halogen bond ArX-N on the mechanism of diketonate ligated copper-catalyzed amination of aromatic halides Organometallics. 31: 914-920. DOI: 10.1021/Om200952V |
0.312 |
|
| 2012 |
Ciofini I, Le Bahers T, Adamo C, Odobel F, Jacquemin D. Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory The Journal of Physical Chemistry C. 116: 11946-11955. DOI: 10.1021/Jp3030667 |
0.363 |
|
| 2012 |
Bousquet D, Peltier C, Masselin C, Jacquemin D, Adamo C, Ciofini I. A DFT study of magnetic interactions in photoswitchable systems Chemical Physics Letters. 542: 13-18. DOI: 10.1016/J.Cplett.2012.05.040 |
0.335 |
|
| 2012 |
Brémond É, Pilard D, Ciofini I, Chermette H, Adamo C, Cortona P. Generalized gradient exchange functionals based on the gradient-regulated connection: a new member of the TCA family Theoretical Chemistry Accounts. 131. DOI: 10.1007/S00214-012-1184-0 |
0.322 |
|
| 2012 |
Zeroual S, Bouet N, Tuyèras F, Peltier C, Ouddai N, Ochsenbein P, Adamo C, Lainé PP, Ciofini I. Ruthenium(II) complexes with new large-surface ligands based on electron-accepting expanded pyridiniums: insights from density functional theory Theoretical Chemistry Accounts. 131. DOI: 10.1007/S00214-012-1107-0 |
0.418 |
|
| 2011 |
Le Bahers T, Adamo C, Ciofini I. A Qualitative Index of Spatial Extent in Charge-Transfer Excitations. Journal of Chemical Theory and Computation. 7: 2498-506. PMID 26606624 DOI: 10.1021/Ct200308M |
0.397 |
|
| 2011 |
Jacquemin D, Brémond E, Planchat A, Ciofini I, Adamo C. TD-DFT Vibronic Couplings in Anthraquinones: From Basis Set and Functional Benchmarks to Applications for Industrial Dyes. Journal of Chemical Theory and Computation. 7: 1882-92. PMID 26596449 DOI: 10.1021/Ct200259K |
0.39 |
|
| 2011 |
Kadari A, Moncomble A, Ciofini I, Brahimi M, Adamo C. Theoretical study of absorption and emission properties of green and yellow emitting iridium(III) complexes. The Journal of Physical Chemistry. A. 115: 11861-5. PMID 21888348 DOI: 10.1021/Jp207008V |
0.449 |
|
| 2011 |
Andreiadis ES, Imbert D, Pécaut J, Calborean A, Ciofini I, Adamo C, Demadrille R, Mazzanti M. Phosphorescent binuclear iridium complexes based on terpyridine-carboxylate: an experimental and theoretical study. Inorganic Chemistry. 50: 8197-206. PMID 21830754 DOI: 10.1021/Ic200704S |
0.388 |
|
| 2011 |
Le Bahers T, Labat F, Pauporté T, Lainé PP, Ciofini I. Theoretical procedure for optimizing dye-sensitized solar cells: from electronic structure to photovoltaic efficiency. Journal of the American Chemical Society. 133: 8005-13. PMID 21513301 DOI: 10.1021/Ja201944G |
0.386 |
|
| 2011 |
Le Bahers T, Pauporté T, Labat F, Lefèvre G, Ciofini I. Acetylacetone, an interesting anchoring group for ZnO-based organic-inorganic hybrid materials: a combined experimental and theoretical study. Langmuir : the Acs Journal of Surfaces and Colloids. 27: 3442-50. PMID 21341787 DOI: 10.1021/La103634V |
0.321 |
|
| 2011 |
Labat F, Ciofini I, Hratchian HP, Frisch MJ, Raghavachari K, Adamo C. Insights into working principles of ruthenium polypyridyl dye-sensitized solar cells from first principles modeling Journal of Physical Chemistry C. 115: 4297-4306. DOI: 10.1021/Jp108917C |
0.425 |
|
| 2011 |
Perrier A, Maurel F, Ciofini I, Jacquemin D. A theoretical spectroscopy investigation of bifunctional platinum-bridged diarylethenes Chemical Physics Letters. 502: 77-81. DOI: 10.1016/J.Cplett.2010.12.044 |
0.439 |
|
| 2011 |
Le Bahers T, Pauporté T, Odobel F, Labat F, Ciofini I. Promising anchoring groups for ZnO-based hybrid materials: A periodic density functional theory investigation International Journal of Quantum Chemistry. 112: 2062-2071. DOI: 10.1002/Qua.23134 |
0.381 |
|
| 2011 |
Jacquemin D, Preat J, Perpète EA, Vercauteren DP, André J, Ciofini I, Adamo C. Absorption spectra of azobenzenes simulated with time-dependent density functional theory International Journal of Quantum Chemistry. 111: 4224-4240. DOI: 10.1002/Qua.22910 |
0.409 |
|
| 2011 |
Lupan O, Pauporté T, Le Bahers T, Viana B, Ciofini I. Wavelength-Emission Tuning of ZnO Nanowire-Based Light-Emitting Diodes by Cu Doping: Experimental and Computational Insights Advanced Functional Materials. 21: 3564-3572. DOI: 10.1002/Adfm.201100258 |
0.317 |
|
| 2010 |
Jacquemin D, Perpète EA, Ciofini I, Adamo C, Valero R, Zhao Y, Truhlar DG. On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies. Journal of Chemical Theory and Computation. 6: 2071-85. PMID 26615935 DOI: 10.1021/Ct100119E |
0.375 |
|
| 2010 |
Jacquemin D, Perpète EA, Ciofini I, Adamo C. Assessment of Functionals for TD-DFT Calculations of Singlet-Triplet Transitions. Journal of Chemical Theory and Computation. 6: 1532-7. PMID 26615688 DOI: 10.1021/Ct100005D |
0.452 |
|
| 2010 |
Le Bahers T, Labat F, Pauporté T, Ciofini I. Effect of solvent and additives on the open-circuit voltage of ZnO-based dye-sensitized solar cells: a combined theoretical and experimental study. Physical Chemistry Chemical Physics : Pccp. 12: 14710-9. PMID 20949189 DOI: 10.1039/C004358C |
0.378 |
|
| 2010 |
Fortage J, Tuyèras F, Ochsenbein P, Puntoriero F, Nastasi F, Campagna S, Griveau S, Bedioui F, Ciofini I, Lainé PP. Expanded pyridiniums: bis-cyclization of branched pyridiniums into their fused polycyclic and positively charged derivatives--assessing the impact of pericondensation on structural, electrochemical, electronic, and photophysical features. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 11047-63. PMID 20715195 DOI: 10.1002/Chem.201000504 |
0.382 |
|
| 2010 |
Jacquemin D, Peltier C, Ciofini I. On the absorption spectra of recently synthesized carbonyl dyes: TD-DFT insights. The Journal of Physical Chemistry. A. 114: 9579-82. PMID 20704297 DOI: 10.1021/Jp105824X |
0.462 |
|
| 2010 |
Peltier C, Adamo C, Lainé PP, Campagna S, Puntoriero F, Ciofini I. Theoretical insights into branched and fused expanded pyridiniums by the means of density functional theory. The Journal of Physical Chemistry. A. 114: 8434-43. PMID 20701351 DOI: 10.1021/Jp104439Q |
0.485 |
|
| 2010 |
Le Bahers T, Adamo C, Ciofini I. Photophysical properties of 8-hydroxyquinoline-5-sulfonic acid as a function of the pH: a TD-DFT investigation. The Journal of Physical Chemistry. A. 114: 5932-9. PMID 20402487 DOI: 10.1021/Jp1014498 |
0.439 |
|
| 2010 |
Gourier D, Delpoux O, Bonduelle A, Binet L, Ciofini I, Vezin H. EPR, ENDOR, and HYSCORE study of the structure and the stability of vanadyl-porphyrin complexes encapsulated in silica: potential paramagnetic biomarkers for the origin of life. The Journal of Physical Chemistry. B. 114: 3714-25. PMID 20175553 DOI: 10.1021/Jp911728E |
0.302 |
|
| 2010 |
Jacquemin D, Peltier C, Ciofini I. Visible spectrum of naphthazarin investigated through Time-Dependent Density Functional Theory Chemical Physics Letters. 493: 67-71. DOI: 10.1016/J.Cplett.2010.04.071 |
0.396 |
|
| 2010 |
Jacquemin D, Perpète EA, Scalmani G, Ciofini I, Peltier C, Adamo C. Absorption and emission spectra of 1,8-naphthalimide fluorophores: A PCM-TD-DFT investigation Chemical Physics. 372: 61-66. DOI: 10.1016/J.Chemphys.2010.04.032 |
0.422 |
|
| 2010 |
Jacquemin D, Perpète EA, Ciofini I, Adamo C. Assessment of the ωB97 family for excited-state calculations Theoretical Chemistry Accounts. 128: 127-136. DOI: 10.1007/S00214-010-0783-X |
0.427 |
|
| 2009 |
Le Bahers T, Pauporté T, Scalmani G, Adamo C, Ciofini I. A TD-DFT investigation of ground and excited state properties in indoline dyes used for dye-sensitized solar cells. Physical Chemistry Chemical Physics : Pccp. 11: 11276-84. PMID 20024396 DOI: 10.1039/B914626A |
0.448 |
|
| 2009 |
Matsumoto I, Ciofini I, Lainé PP, Teki Y. Intramolecular spin alignment within mono-oxidized and photoexcited anthracene-based pi radicals as prototypical photomagnetic molecular devices: relationships between electrochemical, photophysical, and photochemical control pathways. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 11210-20. PMID 19780104 DOI: 10.1002/Chem.200900350 |
0.357 |
|
| 2009 |
Labat F, Ciofini I, Hratchian HP, Frisch M, Raghavachari K, Adamo C. First principles modeling of eosin-loaded ZnO films: a step toward the understanding of dye-sensitized solar cell performances. Journal of the American Chemical Society. 131: 14290-8. PMID 19761184 DOI: 10.1021/Ja902833S |
0.341 |
|
| 2009 |
Labat F, Ciofini I, Adamo C. Modeling ZnO phases using a periodic approach: from bulk to surface and beyond. The Journal of Chemical Physics. 131: 044708. PMID 19655910 DOI: 10.1063/1.3179752 |
0.379 |
|
| 2009 |
Carbonniere P, Dargelos A, Ciofini I, Adamo C, Pouchan C. Vibrational analysis of glycine radical: a comparative ab initio static and dynamic study. Physical Chemistry Chemical Physics : Pccp. 11: 4375-84. PMID 19458841 DOI: 10.1039/B817468G |
0.33 |
|
| 2009 |
Jacquemin D, Perpète EA, Ciofini I, Adamo C. Accurate simulation of optical properties in dyes. Accounts of Chemical Research. 42: 326-34. PMID 19113946 DOI: 10.1021/Ar800163D |
0.417 |
|
| 2009 |
Peltier C, Lainé PP, Scalmani G, Frisch MJ, Adamo C, Ciofini I. Environmental effects on electronic absorption spectra using DFT: An organic and positively charged fused polycyclic chromophore as a case study Journal of Molecular Structure: Theochem. 914: 94-99. DOI: 10.1016/J.Theochem.2009.05.001 |
0.425 |
|
| 2009 |
Le Bahers T, Adamo C, Ciofini I. Theoretical determination of the pKas of the 8-hydroxyquinoline-5-sulfonic acid: A DFT based approach Chemical Physics Letters. 472: 30-34. DOI: 10.1016/J.Cplett.2009.02.072 |
0.361 |
|
| 2009 |
Hammoutène D, Hochlaf M, Ciofini I, Adamo C. Electronic spectrum of 2-pyridone+
: Ab initio and time-dependent density functional calculations International Journal of Quantum Chemistry. 110: 498-504. DOI: 10.1002/Qua.22038 |
0.416 |
|
| 2008 |
Jacquemin D, Perpète EA, Scuseria GE, Ciofini I, Adamo C. TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional versus Long-Range Hybrids. Journal of Chemical Theory and Computation. 4: 123-35. PMID 26619986 DOI: 10.1021/Ct700187Z |
0.438 |
|
| 2008 |
Ciofini I, Adamo C, Teki Y, Tuyèras F, Lainé PP. Reaching optimal light-induced intramolecular spin alignment within photomagnetic molecular device prototypes. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 11385-405. PMID 19016557 DOI: 10.1002/Chem.200801405 |
0.34 |
|
| 2008 |
Lakmini H, Ciofini I, Jutand A, Amatore C, Adamo C. Pd-catalyzed homocoupling reaction of arylboronic acid: insights from density functional theory. The Journal of Physical Chemistry. A. 112: 12896-903. PMID 18593141 DOI: 10.1021/Jp801948U |
0.319 |
|
| 2008 |
Jacquemin D, Perpète EA, Ciofini I, Adamo C. Fast and reliable theoretical determination of pKa* for photoacids. The Journal of Physical Chemistry. A. 112: 794-6. PMID 18197651 DOI: 10.1021/Jp7105814 |
0.356 |
|
| 2008 |
Jacquemin D, Perpéte EA, Ciofini I, Adamo C. Revisiting the relationship between the bond length alternation and the first hyperpolarizability with range-separated hybrid functionals. Journal of Computational Chemistry. 29: 921-5. PMID 17963222 DOI: 10.1002/Jcc.20849 |
0.363 |
|
| 2008 |
Jacquemin D, Perpète EA, Scuseria GE, Ciofini I, Adamo C. Extensive TD-DFT investigation of the first electronic transition in substituted azobenzenes Chemical Physics Letters. 465: 226-229. DOI: 10.1016/J.Cplett.2008.09.071 |
0.448 |
|
| 2008 |
Latelli N, Zeroual S, Ouddai N, Mokhtari M, Ciofini I. Reactivity of nitrobenzofurazan towards nucleophiles: Insights from DFT Chemical Physics Letters. 461: 16-20. DOI: 10.1016/J.Cplett.2008.06.071 |
0.344 |
|
| 2008 |
Jacquemin D, Perpète EA, Ciofini I, Adamo C. On the TD-DFT UV/vis spectra accuracy: the azoalkanes Theoretical Chemistry Accounts. 120: 405-410. DOI: 10.1007/S00214-008-0424-9 |
0.374 |
|
| 2007 |
Rekhis M, Labat F, Ouamerali O, Ciofini I, Adamo C. Theoretical analysis of the electronic properties of N3 derivatives. The Journal of Physical Chemistry. A. 111: 13106-11. PMID 18004827 DOI: 10.1021/Jp075597K |
0.448 |
|
| 2007 |
Ciofini I, Adamo C. Accurate evaluation of valence and low-lying Rydberg states with standard time-dependent density functional theory. The Journal of Physical Chemistry. A. 111: 5549-56. PMID 17542570 DOI: 10.1021/Jp0722152 |
0.428 |
|
| 2007 |
Ciofini I, Lainé PP, Zamboni M, Daul CA, Marvaud V, Adamo C. Intramolecular spin alignment in photomagnetic molecular devices: a theoretical study. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 5360-77. PMID 17385765 DOI: 10.1002/Chem.200700015 |
0.38 |
|
| 2007 |
Ciofini I, Adamo C, Chermette H. Effect of self-interaction error in the evaluation of the bond length alternation in trans-polyacetylene using density-functional theory. The Journal of Chemical Physics. 123: 121102. PMID 16397946 DOI: 10.1063/1.2047447 |
0.368 |
|
| 2007 |
Joubert L, Ciofini I, Adamo C. Chapter 14 Quantum chemical topology and reactivity: A comparative static and dynamic study on a SN2 reaction Theoretical and Computational Chemistry. 19: 287-300. DOI: 10.1016/S1380-7323(07)80015-X |
0.394 |
|
| 2007 |
Jacquemin D, Perpète EA, Scalmani G, Frisch MJ, Ciofini I, Adamo C. Fluorescence of 1,8-naphthalimide: A PCM-TD-DFT investigation Chemical Physics Letters. 448: 3-6. DOI: 10.1016/J.Cplett.2007.09.074 |
0.356 |
|
| 2007 |
Ciofini I, Lainé PP, Adamo C. Quantifying electron delocalization in orthogonal channels: Theoretical investigation of σ and π aromaticity in [C6I6]2+ and [C6Cl6]2+ Chemical Physics Letters. 435: 171-175. DOI: 10.1016/J.Cplett.2006.12.058 |
0.373 |
|
| 2007 |
Jacquemin D, Perpète EA, Chermette H, Ciofini I, Adamo C. Comparison of theoretical approaches for computing the bond length alternation of polymethineimine Chemical Physics. 332: 79-85. DOI: 10.1016/J.Chemphys.2006.11.026 |
0.403 |
|
| 2006 |
Jacquemin D, Perpète EA, Scalmani G, Frisch MJ, Assfeld X, Ciofini I, Adamo C. Time-dependent density functional theory investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins. The Journal of Chemical Physics. 125: 164324. PMID 17092090 DOI: 10.1063/1.2361290 |
0.426 |
|
| 2006 |
Lainé PP, Loiseau F, Campagna S, Ciofini I, Adamo C. Conformationally gated photoinduced processes within photosensitizer-acceptor dyads based on osmium(II) complexes with triarylpyridinio-functionalized terpyridyl ligands: insights from theoretical analysis. Inorganic Chemistry. 45: 5538-51. PMID 16813417 DOI: 10.1021/Ic060679T |
0.464 |
|
| 2006 |
Prestianni A, Martorana A, Labat F, Ciofini I, Adamo C. Theoretical insights on O2 and CO adsorption on neutral and positively charged gold clusters. The Journal of Physical Chemistry. B. 110: 12240-8. PMID 16800544 DOI: 10.1021/Jp0573285 |
0.31 |
|
| 2006 |
Jacquemin D, Femenias A, Chermette H, Ciofini I, Adamo C, André JM, Perpète EA. Assessment of several hybrid DFT functionals for the evaluation of bond length alternation of increasingly long oligomers. The Journal of Physical Chemistry. A. 110: 5952-9. PMID 16640395 DOI: 10.1021/Jp060541W |
0.355 |
|
| 2006 |
Ciofini I, Adamo C. Static and dynamic approaches for the calculation of NMR parameters: Permanganate ion as a case study Journal of Molecular Structure: Theochem. 762: 133-137. DOI: 10.1016/J.Theochem.2005.10.057 |
0.331 |
|
| 2006 |
Carbonniere P, Ciofini I, Adamo C, Pouchan C. Vibrational behavior of tetrahedral d0 oxo-compounds: A theoretical study Chemical Physics Letters. 429: 52-57. DOI: 10.1016/J.Cplett.2006.08.010 |
0.347 |
|
| 2006 |
Jacquemin D, Perpète EA, Scalmani G, Frisch MJ, Ciofini I, Adamo C. Absorption and emission spectra in gas-phase and solution using TD-DFT: Formaldehyde and benzene as case studies Chemical Physics Letters. 421: 272-276. DOI: 10.1016/J.Cplett.2006.01.068 |
0.434 |
|
| 2006 |
Labat F, Lainé PP, Ciofini I, Adamo C. Spectral properties of bipyridyl ligands by time-dependent density functional theory Chemical Physics Letters. 417: 445-451. DOI: 10.1016/J.Cplett.2005.10.066 |
0.411 |
|
| 2006 |
Berthier G, Savinelli R, Adamo C, Ciofini I. Theoretical study of sticking processes on molecular models of silica surfaces Theoretical Chemistry Accounts. 115: 379-384. DOI: 10.1007/S00214-006-0075-7 |
0.336 |
|
| 2005 |
Lainé PP, Ciofini I, Ochsenbein P, Amouyal E, Adamo C, Bedioui F. Photoinduced processes within compact dyads based on triphenylpyridinium-functionalized bipyridyl complexes of ruthenium(II). Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 3711-27. PMID 15822134 DOI: 10.1002/Chem.200401150 |
0.45 |
|
| 2005 |
Jacquemin D, Perpète EA, Ciofini I, Adamo C. Assessment of recently developed density functional approaches for the evaluation of the bond length alternation in polyacetylene Chemical Physics Letters. 405: 376-381. DOI: 10.1016/J.Cplett.2005.02.037 |
0.362 |
|
| 2005 |
Ciofini I, Adamo C, Chermette H. Self-interaction error in density functional theory: a mean-field correction for molecules and large systems Chemical Physics. 309: 67-76. DOI: 10.1016/J.Chemphys.2004.05.034 |
0.349 |
|
| 2005 |
Ciofini I. Exploring the photophysical behaviour of supramolecular systems: problems and perspectives Theoretical Chemistry Accounts. 116: 219-231. DOI: 10.1007/S00214-005-0038-4 |
0.337 |
|
| 2004 |
Ciofini I, Adamo C, Barone V. Complete structural and magnetic characterization of biological radicals in solution by an integrated quantum mechanical approach: glycyl radical as a case study. The Journal of Chemical Physics. 121: 6710-8. PMID 15473726 DOI: 10.1063/1.1791031 |
0.368 |
|
| 2004 |
Ciofini I. Theoretical investigation of the conformational behaviour of N-phenylbenzohydroxamic acid in solution. Magnetic Resonance in Chemistry : Mrc. 42: S48-56. PMID 15366041 DOI: 10.1002/Mrc.1448 |
0.347 |
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| 2004 |
Ciofini I, Lainé PP, Bedioui F, Adamo C. Photoinduced intramolecular electron transfer in ruthenium and osmium polyads: insights from theory. Journal of the American Chemical Society. 126: 10763-77. PMID 15327337 DOI: 10.1021/Ja0482278 |
0.441 |
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| 2004 |
Ciofini I, Illas F, Adamo C. Performance of the tau-dependent functionals in predicting the magnetic coupling of ionic antiferromagnetic insulators. The Journal of Chemical Physics. 120: 3811-6. PMID 15268545 DOI: 10.1063/1.1642592 |
0.374 |
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| 2004 |
Pavone M, Barone V, Ciofini I, Adamo C. First-principle molecular dynamics of the Berry pseudorotation: insights on 19F NMR in SF4. The Journal of Chemical Physics. 120: 9167-74. PMID 15267853 DOI: 10.1063/1.1707012 |
0.372 |
|
| 2004 |
Binet L, Gourier D, Derenne S, Robert F, Ciofini I. Occurence of abundant diradicaloid moieties in the insoluble organic matter from the Orgueil and Murchison meteorites: a fingerprint of its extraterrestrial origin? Geochimica Et Cosmochimica Acta. 68: 881-891. DOI: 10.1016/S0016-7037(03)00500-3 |
0.304 |
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| 2004 |
Ciofini I, Hazebroucq S, Joubert L, Adamo C. Solvent effects on molecular reactivity descriptors: some test cases Theoretical Chemistry Accounts. 111: 188-195. DOI: 10.1007/S00214-003-0548-X |
0.418 |
|
| 2004 |
Ciofini I, Reviakine R, Arbuznikov A, Kaupp M. Solvent effects on g-tensors of semiquinone radical anions: polarizable continuum versus cluster models Theoretical Chemistry Accounts. 111: 132-140. DOI: 10.1007/S00214-003-0517-4 |
0.368 |
|
| 2003 |
Ciofini I, Daul CA, Adamo C. Phototriggered Linkage Isomerization in Ruthenium−Dimethylsulfoxyde Complexes: Insights from Theory The Journal of Physical Chemistry A. 107: 11182-11190. DOI: 10.1021/Jp0307607 |
0.465 |
|
| 2003 |
Ciofini I, Daul CA. DFT calculations of molecular magnetic properties of coordination compounds Coordination Chemistry Reviews. 238: 187-209. DOI: 10.1016/S0010-8545(02)00330-2 |
0.403 |
|
| 2003 |
Ciofini I, Bedioui F, Zagal JH, Adamo C. Environment effects on the oxidation of thiols: cobalt phthalocyanine as a test case Chemical Physics Letters. 376: 690-697. DOI: 10.1016/S0009-2614(03)01013-3 |
0.342 |
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| 2003 |
Ciofini I, Chermette H, Adamo C. A mean-field self-interaction correction in density functional theory: implementation and validation for molecules Chemical Physics Letters. 380: 12-20. DOI: 10.1016/J.Cplett.2003.08.084 |
0.35 |
|
| 2002 |
Daul C, Fernandez-Ceballos S, Ciofini I, Rauzy C, Schläpfer CW. A novel density functional study of the ground state properties of a localized trinuclear copper(II,II,III) mixed-valence system. Chemistry (Weinheim An Der Bergstrasse, Germany). 8: 4392-401. PMID 12355527 DOI: 10.1002/1521-3765(20021004)8:19<4392::Aid-Chem4392>3.0.Co;2-5 |
0.382 |
|
| 2002 |
Frantz S, Hartmann H, Doslik N, Wanner M, Kaim W, Kümmerer HJ, Denninger G, Barra AL, Duboc-Toia C, Fiedler J, Ciofini I, Urban C, Kaupp M. Multifrequency EPR study and density functional g-tensor calculations of persistent organorhenium radical complexes. Journal of the American Chemical Society. 124: 10563-71. PMID 12197758 DOI: 10.1021/Ja025829N |
0.317 |
|
| 2002 |
Daul CA, Ciofini I, Weber V. Investigation of NLO properties of substituted (M)-tetrathia-[7]-helicenes by semiempirical and DFT methods International Journal of Quantum Chemistry. 91: 297-302. DOI: 10.1002/Qua.10444 |
0.325 |
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| 2001 |
Chermette H, Ciofini I, Mariotti F, Daul C. A posteriori corrections to systematic failures of standard density functionals: The dissociation of two-center three-electron systems The Journal of Chemical Physics. 115: 11068-11079. DOI: 10.1063/1.1418439 |
0.411 |
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| 2001 |
Chermette H, Ciofini I, Mariotti F, Daul C. Correct dissociation behavior of radical ions such as H2+ in density functional calculations The Journal of Chemical Physics. 114: 1447-1453. DOI: 10.1063/1.1332989 |
0.343 |
|
| 2001 |
Ciofini I, Adamo C. Intrinsic and Environmental Effects on the Kinetic and Thermodynamics of Linkage Isomerization in Nitritopentaamminecobalt(III) Complex The Journal of Physical Chemistry A. 105: 1086-1092. DOI: 10.1021/Jp003551K |
0.394 |
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| 1999 |
Adamo C, Barone V, Bencini A, Totti F, Ciofini I. On the Calculation and Modeling of Magnetic Exchange Interactions in Weakly Bonded Systems: The Case of the Ferromagnetic Copper(II) &mgr;(2)-Azido Bridged Complexes. Inorganic Chemistry. 38: 1996-2004. PMID 11670977 DOI: 10.1021/Ic9812306 |
0.382 |
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| 1999 |
Bencini A, Gatteschi D, Mattesini M, Totti F, Ciofini I. DFT Description of Mixed Valence Magnetic Systems. Mn(III)-Mn(IV) and Fe(II)-Fe(III) Complexes Molecular Crystals and Liquid Crystals Science and Technology. Section a. Molecular Crystals and Liquid Crystals. 335: 665-674. DOI: 10.1080/10587259908028906 |
0.361 |
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| 1999 |
Barone V, Bencini A, Ciofini I, Daul C. Structure and Magnetic Properties of Oxoverdazyl Radicals and Biradicals by an Integrated Computational Approach The Journal of Physical Chemistry A. 103: 4275-4282. DOI: 10.1021/Jp984479H |
0.352 |
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| 1999 |
Bencini A, Ciofini I, Daul CA, Ferretti A. Ground and Excited State Properties and Vibronic Coupling Analysis of the Creutz−Taube Ion, [(NH3)5Ru-pyrazine-Ru(NH3)5]5+, Using DFT Journal of the American Chemical Society. 121: 11418-11424. DOI: 10.1021/Ja9920258 |
0.45 |
|
| 1999 |
Ricciardi G, Rosa A, Ciofini I, Bencini A. Synthesis, Structure, and Physicochemical Properties of ((Ethylsulfanyl)porphyrazinato)cobalt(II). Metal−Ligand Bonds in Co(OESPz) and in Related Cobalt(II) Tetrapyrroles: Insights from a Density Functional Study Inorganic Chemistry. 38: 1422-1431. DOI: 10.1021/Ic9811547 |
0.364 |
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| 1998 |
Bencini A, Ciofini I, Giannasi E, Daul CA, Doclo K. Density Functional Description of the Ferromagnetic Exchange Interactions between Semiquinonato Radicals Mediated by Diamagnetic Metal Ions. Inorganic Chemistry. 37: 3719-3725. PMID 11670471 DOI: 10.1021/Ic970906E |
0.42 |
|
| 1998 |
Barone V, Bencini A, Ciofini I, Daul CA, Totti F. Density Functional Modeling of Double Exchange Interactions in Transition Metal Complexes. Calculation of the Ground and Excited State Properties of [Fe2(OH)3(tmtacn)2]2+ Journal of the American Chemical Society. 120: 8357-8365. DOI: 10.1021/Ja973497U |
0.436 |
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