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Carlo Adamo

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TOP 3
Vincent Tognetti; Audrey Auffrant; Antoine Buchard; Ilaria Ciofini; Pascal Le Floch; Carlo Adamo
Ethylene dimerization catalyzed by mixed phosphine-iminophosphorane nickel(II) complexes: a DFT investigation.
Guillaume Lefèvre; Marc Taillefer; Anis Tlili; Carlo Adamo; Ilaria Ciofini; Anny Jutand
Discriminating role of bases in diketonate copper(I)-catalyzed C-O couplings: phenol versus diarylether.
Carlo Adamo; Denis Jacquemin
The calculations of excited-state properties with Time-Dependent Density Functional Theory.

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All Publications

2013: Vincent Tognetti; Audrey Auffrant; Antoine Buchard; Ilaria Ciofini; Pascal Le Floch; Carlo Adamo
Ethylene dimerization catalyzed by mixed phosphine-iminophosphorane nickel(II) complexes: a DFT investigation.
Journal of molecular modeling 2013;19(5):2107-18.
2013: Guillaume Lefèvre; Marc Taillefer; Anis Tlili; Carlo Adamo; Ilaria Ciofini; Anny Jutand
Discriminating role of bases in diketonate copper(I)-catalyzed C-O couplings: phenol versus diarylether.
Dalton transactions (Cambridge, England : 2003) 2013;42(15):5348-54.
2013: Carlo Adamo; Denis Jacquemin
The calculations of excited-state properties with Time-Dependent Density Functional Theory.
Chemical Society reviews 2013;42(3):845-56.
2012: Vinca Prana; Patricia Rotureau; Guillaume Fayet; Carlo Adamo
Development of validated QSPR models for impact sensitivity of nitroaliphatic compounds.
Journal of hazardous materials 2012;235-236():169-77.
2012: Giuseppe Felice Mangiatordi; Nino Russo; Valeria Butera; Damien Laage; Carlo Adamo
Charge transport in poly-imidazole membranes: a fresh appraisal of the Grotthuss mechanism.
Physical chemistry chemical physics : PCCP 2012;14(31):10910-8.
2012: Frédéric Labat; Tangui Le Bahers; Ilaria Ciofini; Carlo Adamo
First-principles modeling of dye-sensitized solar cells: challenges and perspectives.
Accounts of chemical research 2012;45(8):1268-77.
2012: Jérôme Fortage; Magdaléna Hromadová; Carlo Adamo; Fethi Bedioui; Ilaria Ciofini; Grégory Dupeyre; Valérie Marvaud; Cyril Peltier; Christian Perruchot; Lubomír Pospísil; Yohei Takemoto; Yoshio Teki; Philippe P Lainé
Single-step versus stepwise two-electron reduction of polyarylpyridiniums: insights from the steric switching of redox potential compression.
Journal of the American Chemical Society 2012;134(5):2691-705.
2011: Antonio Prestianni; Alexandre Chagnes; Gérard Cote; Laurent Joubert; Carlo Adamo
A density functional theory study of uranium(VI) nitrate monoamide complexes.
Physical chemistry chemical physics : PCCP 2011;13(43):19371-7.
2011: Eugen S Andreiadis; Adrian Calborean; Ilaria Ciofini; Renaud Demadrille; Daniel Imbert; Carlo Adamo; Jacques Pécaut; Marinella Mazzanti
Phosphorescent binuclear iridium complexes based on terpyridine-carboxylate: an experimental and theoretical study.
Inorganic chemistry 2011;50(17):8197-206.
2011: Stefania Di Tommaso; Patricia Rotureau; Orlando Crescenzi; Carlo Adamo
Oxidation mechanism of diethyl ether: a complex process for a simple molecule.
Physical chemistry chemical physics : PCCP 2011;13(32):14636-45.
2011: Eric Brémond; Carlo Adamo
Seeking for parameter-free double-hybrid functionals: the PBE0-DH model.
The Journal of chemical physics 2011;135(2):024106.
2011: Giuseppe Felice Mangiatordi; Jessica Hermet; Carlo Adamo
Modeling proton transfer in imidazole-like dimers: a density functional theory study.
The journal of physical chemistry. A 2011;115(12):2627-34.
2010: Jérôme Fortage; Cyril Peltier; Francesco Nastasi; Fausto Puntoriero; Fabien Tuyèras; Sophie Griveau; Fethi Bedioui; Carlo Adamo; Ilaria Ciofini; Sebastiano Campagna; Philippe P Lainé
Designing multifunctional expanded pyridiniums: properties of branched and fused head-to-tail bipyridiniums.
Journal of the American Chemical Society 2010;132(46):16700-13.
2010: Stefania Di Tommaso; Vincent Tognetti; Emilia Sicilia; Carlo Adamo; Nino Russo
Computational study of alkynes insertion into metal-hydride bonds catalyzed by bimetallic complexes.
Inorganic chemistry 2010;49(21):9875-83.
2010: Antonio Prestianni; Laurent Joubert; Alexandre Chagnes; Gerard Cote; Marie-Noelle Ohnet; Catherine Rabbe; Marie-Christine Charbonnel; Carlo Adamo
IR fingerprints of U(VI) nitrate monoamides complexes: a joint experimental and theoretical study.
The journal of physical chemistry. A 2010;114(40):10878-84.
2010: Cyril Peltier; Carlo Adamo; Philippe P Lainé; Sebastiano Campagna; Fausto Puntoriero; Ilaria Ciofini
Theoretical insights into branched and fused expanded pyridiniums by the means of density functional theory.
The journal of physical chemistry. A 2010;114(32):8434-43.
2010: Vincent Tognetti; Laurent Joubert; Carlo Adamo
Communications: Making density functional theory and the quantum theory of atoms in molecules converse: a local approach.
The Journal of chemical physics 2010;132(21):211101.
2010: Vincent Tognetti; Carlo Adamo; Pietro Cortona
Density-functional calculations for large systems: can GGA functionals be competitive with hybrid functionals?
Interdisciplinary sciences, computational life sciences 2010;2(2):163-8.
2010: Tangui Le Bahers; Carlo Adamo; Ilaria Ciofini
Photophysical properties of 8-hydroxyquinoline-5-sulfonic acid as a function of the pH: a TD-DFT investigation.
The journal of physical chemistry. A 2010;114(18):5932-9.
2010: Vincent Tognetti; Pascal Le Floch; Carlo Adamo
How the choice of a computational model could rule the chemical interpretation: the Ni(II) catalyzed ethylene dimerization as a case study.
Journal of computational chemistry 2010;31(5):1053-62.
2010: Guillaume Fayet; Patricia Rotureau; Laurent Joubert; Carlo Adamo
QSPR modeling of thermal stability of nitroaromatic compounds: DFT vs. AM1 calculated descriptors.
Journal of molecular modeling 2010;16(4):805-12.
2010: Guillaume Fayet; Denis Jacquemin; Valérie Wathelet; Eric A Perpète; Patricia Rotureau; Carlo Adamo
Excited-state properties from ground-state DFT descriptors: A QSPR approach for dyes.
Journal of molecular graphics & modelling 2010;28(6):465-71.
2009: Vincent Tognetti; Carlo Adamo
Optimized GGA functional for proton transfer reactions.
The journal of physical chemistry. A 2009;113(52):14415-9.
2009: Tangui Le Bahers; Thierry Pauporté; Giovanni Scalmani; Carlo Adamo; Ilaria Ciofini
A TD-DFT investigation of ground and excited state properties in indoline dyes used for dye-sensitized solar cells.
Physical chemistry chemical physics : PCCP 2009;11(47):11276-84.
2009: Guillaume Fayet; Laurent Joubert; Patricia Rotureau; Carlo Adamo
A theoretical study of the decomposition mechanisms in substituted o-nitrotoluenes.
The journal of physical chemistry. A 2009;113(48):13621-7.
2009: Guillaume Fayet; Patricia Rotureau; Laurent Joubert; Carlo Adamo
On the prediction of thermal stability of nitroaromatic compounds using quantum chemical calculations.
Journal of hazardous materials 2009;171(1-3):845-50.
2009: Vincent Tognetti; Laurent Joubert; Pietro Cortona; Carlo Adamo
Toward a combined DFT/QTAIM description of agostic bonds: the critical case of a Nb(III) complex.
The journal of physical chemistry. A 2009;113(44):12322-7.
2009: Frédéric Labat; Ilaria Ciofini; Hrant P Hratchian; Mike Frisch; Krishnan Raghavachari; Carlo Adamo
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 2009;131(40):14290-8.
2009: Frédéric Labat; Ilaria Ciofini; Carlo Adamo
Modeling ZnO phases using a periodic approach: from bulk to surface and beyond.
The Journal of chemical physics 2009;131(4):044708.
2009: Denis Jacquemin; Eric A Perpète; Adèle D Laurent; Xavier Assfeld; Carlo Adamo
Spectral properties of self-assembled squaraine-tetralactam: a theoretical assessment.
Physical chemistry chemical physics : PCCP 2009;11(8):1258-62.
2008: H Lakmini; Ilaria Ciofini; Anny Jutand; Christian Amatore; Carlo Adamo
Pd-catalyzed homocoupling reaction of arylboronic acid: insights from density functional theory.
The journal of physical chemistry. A 2008;112(50):12896-903.
2008: Sandrine Hazebroucq; Frédéric Labat; Daniel Lincot; Carlo Adamo
Theoretical insights on the electronic properties of eosin Y, an organic dye for photovoltaic applications.
The journal of physical chemistry. A 2008;112(31):7264-70.
2008: Guillaume Fayet; Laurent Joubert; Patricia Rotureau; Carlo Adamo
Theoretical study of the decomposition reactions in substituted nitrobenzenes.
The journal of physical chemistry. A 2008;112(17):4054-9.
2008: Denis Jacquemin; Eric A Perpéte; Ilaria Ciofini; Carlo Adamo
Revisiting the relationship between the bond length alternation and the first hyperpolarizability with range-separated hybrid functionals.
Journal of computational chemistry 2008;29(6):921-5.
2008: Denis Jacquemin; Eric A Perpète; Ilaria Ciofini; Carlo Adamo
Fast and reliable theoretical determination of pKa* for photoacids.
The journal of physical chemistry. A 2008;112(5):794-6.
2008: Vincent Tognetti; Pietro Cortona; Carlo Adamo
A new parameter-free correlation functional based on an average atomic reduced density gradient analysis.
The Journal of chemical physics 2008;128(3):034101.
2007: Maamar Rekhis; Frédéric Labat; Ourida Ouamerali; Ilaria Ciofini; Carlo Adamo
Theoretical analysis of the electronic properties of N3 derivatives.
The journal of physical chemistry. A 2007;111(50):13106-11.
2007: Denis Jacquemin; Eric A Perpète; Oleg A Vydrov; Gustavo E Scuseria; Carlo Adamo
Assessment of long-range corrected functionals performance for n-->pi* transitions in organic dyes.
The Journal of chemical physics 2007;127(9):094102.
2007: Ilaria Ciofini; Carlo Adamo
Accurate evaluation of valence and low-lying Rydberg states with standard time-dependent density functional theory.
The journal of physical chemistry. A 2007;111(25):5549-56.
2007: Denis Jacquemin; Eric A Perpète; Miroslav Medved'; Giovanni Scalmani; Michael J Frisch; Rika Kobayashi; Carlo Adamo
First hyperpolarizability of polymethineimine with long-range corrected functionals.
The Journal of chemical physics 2007;126(19):191108.
2007: Frédéric Labat; Philippe Baranek; Christophe Domain; Christian Minot; Carlo Adamo
Density functional theory analysis of the structural and electronic properties of TiO2 rutile and anatase polytypes: performances of different exchange-correlation functionals.
The Journal of chemical physics 2007;126(15):154703.
2007: Denis Jacquemin; Eric A Perpète; Giovanni Scalmani; Michael J Frisch; Rika Kobayashi; Carlo Adamo
Assessment of the efficiency of long-range corrected functionals for some properties of large compounds.
The Journal of chemical physics 2007;126(14):144105.
2007: Ilaria Ciofini; Philippe P Lainé; Marta Zamboni; Claude Daul; Valérie Marvaud; Carlo Adamo
Intramolecular spin alignment in photomagnetic molecular devices: a theoretical study.
Chemistry (Weinheim an der Bergstrasse, Germany) 2007;13(19):5360-77.
2006: Denis Jacquemin; Eric A Perpète; Giovanni Scalmani; Michael J Frisch; Xavier Assfeld; Ilaria Ciofini; Carlo Adamo
Time-dependent density functional theory investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins.
The Journal of chemical physics 2006;125(16):164324.
2006: Laurence Petit; Carlo Adamo; Pascale Maldivi
Toward a clear-cut vision on the origin of 2,6-di(1,2,4-triazin-3-yl)pyridine selectivity for trivalent actinides: insights from theory.
Inorganic chemistry 2006;45(21):8517-22.
2006: Laurence Petit; Alain Borel; Claude Daul; Pascale Maldivi; Carlo Adamo
A theoretical characterization of covalency in rare earth complexes through their absorption electronic properties: f-f transitions.
Inorganic chemistry 2006;45(18):7382-8.
2006: Philippe P Lainé; Frédérique Loiseau; Sebastiano Campagna; Ilaria Ciofini; Carlo Adamo
Conformationally gated photoinduced processes within photosensitizer-acceptor dyads based on osmium(II) complexes with triarylpyridinio-functionalized terpyridyl ligands: insights from theoretical analysis.
Inorganic chemistry 2006;45(14):5538-51.
2006: Antonio Prestianni; Antonino Martorana; Frédéric Labat; Ilaria Ciofini; Carlo Adamo
Theoretical insights on O2 and CO adsorption on neutral and positively charged gold clusters.
The journal of physical chemistry. B 2006;110(25):12240-8.
2006: Carlo Adamo; Christian Amatore; Ilaria Ciofini; Anny Jutand; Hakim Lakmini
Mechanism of the palladium-catalyzed homocoupling of arylboronic acids: key involvement of a palladium peroxo complex.
Journal of the American Chemical Society 2006;128(21):6829-36.
2006: Denis Jacquemin; Antoine Femenias; Henry Chermette; Ilaria Ciofini; Carlo Adamo; Jean-Marie André; Eric A Perpète
Assessment of several hybrid DFT functionals for the evaluation of bond length alternation of increasingly long oligomers.
The journal of physical chemistry. A 2006;110(17):5952-9.
2006: Béatrice Boulet; Laurent Joubert; Gérard Cote; Céline Bouvier-Capely; Catherine Cossonnet; Carlo Adamo
A combined experimental and theoretical study on the conformational behavior of a calix[6]arene.
The journal of physical chemistry. A 2006;110(17):5782-91.
2006: Soledad Gutiérrez-Oliva; Laurent Joubert; Carlo Adamo; Felipe A Bulat; José H Zagal; Alejandro Toro-Labbé
Bridging the gap between the topological and orbital description of hydrogen bonding: the case of the formic acid dimer and its sulfur derivatives.
The journal of physical chemistry. A 2006;110(15):5102-7.
2006: Carlo Adamo; V Barone; A Bencini; R Broer; M Filatov; N M Harrison; Francesc Illas; Jean-Paul Malrieu; I de P R Moreira
Comment on "about the calculation of exchange coupling constants using density-functional theory: the role of the self-interaction error" [J. Chem. Phys. 123, 164110 (2005)].
The Journal of chemical physics 2006;124(10):107101; author reply 107102.
2006: Laurence Petit; Laurent Joubert; Pascale Maldivi; Carlo Adamo
A comprehensive theoretical view of the bonding in actinide molecular complexes.
Journal of the American Chemical Society 2006;128(7):2190-1.
2006: Laurence Petit; Angelo Quartarolo; Carlo Adamo; Nino Russo
Spectroscopic properties of porphyrin-like photosensitizers: insights from theory.
The journal of physical chemistry. B 2006;110(5):2398-404.
2005: Laurent Joubert; Carlo Adamo
Static and dynamic descriptions of bond breaking/formation: a complementary view?
The Journal of chemical physics 2005;123(21):211103.
2005: Sandrine Hazebroucq; Gérard S Picard; Carlo Adamo; Thomas Heine; Sibylle Gemming; Gotthard Seifert
Density-functional-based molecular-dynamics simulations of molten salts.
The Journal of chemical physics 2005;123(13):134510.
2005: Ilaria Ciofini; Carlo Adamo; Henry Chermette
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 2005;123(12):121102.
2005: Laurence Petit; Carlo Adamo; Nino Russo
Absorption spectra of first-row transition metal complexes of bacteriochlorins: a theoretical analysis.
The journal of physical chemistry. B 2005;109(24):12214-21.
2005: Sandrine Hazebroucq; Gérard S Picard; Carlo Adamo
A theoretical investigation of gadolinium (III) solvation in molten salts.
The Journal of chemical physics 2005;122(22):224512.
2005: Philippe P Lainé; Ilaria Ciofini; Philippe Ochsenbein; Edmond Amouyal; Carlo Adamo; Fethi Bedioui
Photoinduced processes within compact dyads based on triphenylpyridinium-functionalized bipyridyl complexes of ruthenium(II).
Chemistry (Weinheim an der Bergstrasse, Germany) 2005;11(12):3711-27.
2004: Ilaria Ciofini; Carlo Adamo; Vincenzo Barone
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 2004;121(14):6710-8.
2004: Ilaria Ciofini; Philippe P Lainé; Fethi Bedioui; Carlo Adamo
Photoinduced intramolecular electron transfer in ruthenium and osmium polyads: insights from theory.
Journal of the American Chemical Society 2004;126(34):10763-77.
2004: Michele Pavone; Vincenzo Barone; Ilaria Ciofini; Carlo Adamo
First-principle molecular dynamics of the Berry pseudorotation: insights on 19F NMR in SF4.
The Journal of chemical physics 2004;120(19):9167-74.
2004: Stéphanie Descroix; Anne Varenne; Carlo Adamo; Pierre Gareil
Capillary electrophoresis of inorganic anions in hydro-organic media. Influence of ion-pairing and solvation phenomena.
Journal of chromatography. A 2004;1032(1-2):149-58.
2004: Ilaria Ciofini; Francesc Illas; Carlo Adamo
Performance of the tau-dependent functionals in predicting the magnetic coupling of ionic antiferromagnetic insulators.
The Journal of chemical physics 2004;120(8):3811-6.
2003: Valentina Vetere; Pascale Maldivi; Carlo Adamo
Comparative studies of quasi-relativistic density functional methods for the description of lanthanide and actinide complexes.
Journal of computational chemistry 2003;24(7):850-8.
2001: Carlo Adamo; M Heitzmann; F Meilleur; Nadia Rega; Giovanni Scalmani; A Grand; J Cadet; Vincenzo Barone
Interplay of intrinsic and environmental effects on the magnetic properties of free radicals issuing from H-atom addition to cytosine.
Journal of the American Chemical Society 2001;123(29):7113-7.