Carlo Adamo

发表

Prediction of physico-chemical properties in the context of the French PREDIMOL project

Patricia Rotureau, Guillaume Fayet, Vinca Prana, 2012 .

On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies.

Yan Zhao, Carlo Adamo, Denis Jacquemin, 2010, Journal of chemical theory and computation.

Comparative studies of quasi‐relativistic density functional methods for the description of lanthanide and actinide complexes

Carlo Adamo, Valentina Vetere, Pascale Maldivi, 2003, J. Comput. Chem..

Charge transfer excitations in TDDFT: A ghost‐hunter index

Marco Campetella, Giovanni Scalmani, Carlo Adamo, 2017, J. Comput. Chem..

Development of a new QSPR based tool to predict explosibility properties of chemical substances within the framework of REACH and GHS

Patricia Rotureau, Carlo Adamo, Guillaume Fayet, 2010 .

Prediction of the physico-chemical properties of nitroaromatic compounds using QSPR models

Patricia Rotureau, Guillaume Fayet, Carlo Adamo, 2011 .

Role of nonlocal exchange in molecular crystals: The case of two proton‐ordered phases of ice

Carlo Adamo, Frédéric Labat, Claude Pouchan, 2011, J. Comput. Chem..

Nonempirical (double‐hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigation

Carlo Adamo, Laura Hernández-Martínez, Éric Brémond, 2020, International Journal of Quantum Chemistry.

Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC‐CI and TD‐DFT Study

Masahiro Ehara, Carlo Adamo, Ilaria Ciofini, 2018, J. Comput. Chem..

A comprehensive DFT investigation of bulk and low‐index surfaces of ZrO2 polymorphs

Carlo Adamo, Frédéric Labat, Michel Cassir, 2015, J. Comput. Chem..

Modeling emission features of salicylidene aniline molecular crystals: A QM/QM’ approach

Carlo Adamo, Ilaria Ciofini, Frédéric Labat, 2016, J. Comput. Chem..

Chemically intuitive indices for charge‐transfer excitation based on SAC‐CI and TD‐DFT calculations

Masahiro Ehara, Carlo Adamo, Ilaria Ciofini, 2013, J. Comput. Chem..

Computation of covalent and noncovalent structural parameters at low computational cost: Efficiency of the DH-SVPD method

Carlo Adamo, Ilaria Ciofini, Éric Brémond, 2020, International Journal of Quantum Chemistry.

Revisiting the relationship between the bond length alternation and the first hyperpolarizability with range‐separated hybrid functionals

Carlo Adamo, Denis Jacquemin, Ilaria Ciofini, 2008, J. Comput. Chem..

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

Masahiro Ehara, Carlo Adamo, Ilaria Ciofini, 2017, J. Comput. Chem..

Modeling Dye-Sensitized Solar Cells: From Theory to Experiment.

Carlo Adamo, Ilaria Ciofini, Frédéric Labat, 2013, The journal of physical chemistry letters.

Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0-0 Electronic Excitation Energies.

Carlo Adamo, Denis Jacquemin, Barry Moore, 2014, Journal of chemical theory and computation.

Predicting explosibility properties of chemicals from quantitative structure‐property relationships

Patricia Rotureau, Guillaume Fayet, Carlo Adamo, 2009 .

Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states

Carlo Adamo, Ilaria Ciofini, Michael J Frisch, 2020, J. Comput. Chem..

Vibrational versus electronic isotropic polarizability and first hyperpolarizability of a series of cis - Ru (II) - bipyridine complexes: A non-empirical investigation

Carlo Adamo, Amar Saal, Ourida Ouamerali, 2008, J. Comput. Methods Sci. Eng..

Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test Cases.

Carlo Adamo, Éric Brémond, Juan Carlos Sancho-García, 2017, Journal of chemical theory and computation.

Modulation of intramolecular proton transfer by electronic excitation and environment: 2‐Pyridone as a case study

Vincenzo Barone, Carlo Adamo, V. Barone, 1994, J. Comput. Chem..

Determining the role of the underlying orbital‐dependence of PBE0‐DH and PBE‐QIDH double‐hybrid density functionals

Carlo Adamo, Éric Brémond, Ángel J. Pérez-Jiménez, 2017, J. Comput. Chem..

Theoretical approaches for predicting the color of rigid dyes in solution

Carlo Adamo, Ilaria Ciofini, Stefania Di Tommaso, 2017, J. Comput. Chem..

Prediction of impact sensivity of nitro energetic compounds using QSPR approaches

Patricia Rotureau, Guillaume Fayet, Vinca Prana, 2011 .

On the Metric of Charge Transfer Molecular Excitations: A Simple Chemical Descriptor.

Carlo Adamo, Benedetta Mennucci, Pietro Cortona, 2013, Journal of chemical theory and computation.

How are the charge transfer descriptors affected by the quality of the underpinning electronic density?

Marco Campetella, Giovanni Scalmani, Carlo Adamo, 2018, J. Comput. Chem..

Implementation and validation of the Lacks-Gordon exchange functional in conventional density functional and adiabatic connection methods

Vincenzo Barone, Carlo Adamo, V. Barone, 1998, J. Comput. Chem..

How the choice of a computational model could rule the chemical interpretation: The Ni(II) catalyzed ethylene dimerization as a case study

Carlo Adamo, Vincent Tognetti, Pascal Le Floch, 2009, J. Comput. Chem..

Prediction of Physico-chemical Properties for Reach Based on Qspr Models

Patricia Rotureau, Guillaume Fayet, Vinca Prana, 2013 .

B,N‐Codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and cluster DFT calculations

Carlo Adamo, Frédéric Labat, Nino Russo, 2018, J. Comput. Chem..

Structures and properties of lanthanide and actinide complexes by a new density functional approach: Lanthanum, gadolinium, lutetium, and thorium halides as case studies

Vincenzo Barone, Carlo Adamo, V. Barone, 2000, J. Comput. Chem..

Pairing double hybrid functionals with a tailored basis set for an accurate thermochemistry of hydrocarbons

Carlo Adamo, Juan Carlos Sancho-García, Hanwei Li, 2021, RSC advances.

Role of Computational Variables on the Performances of COSMO-SAC Model: A Combined Theoretical and Experimental Investigation

Olivier Baudouin, Carlo Adamo, Christophe Coquelet, 2021 .

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Giovanni Scalmani, Carlo Adamo, Ilaria Ciofini, 2021, J. Comput. Chem..

Oxidation mechanism of diethyl ether: a complex process for a simple molecule.

Patricia Rotureau, Carlo Adamo, Orlando Crescenzi, 2011, Physical chemistry chemical physics : PCCP.

Theoretical Study of a New Building Block for Organic Conductors: Tetrathiapentalene and Its Radical Cation

Giovanni Scalmani, Vincenzo Barone, Carlo Adamo, 1999 .

Exploring excited states using Time Dependent Density Functional Theory and density-based indexes

Masahiro Ehara, Carlo Adamo, Ilaria Ciofini, 2015 .

Performance of the `parameter free' PBE0 functional for the modeling of molecular properties of heavy metals

Carlo Adamo, Valentina Vetere, Pascale Maldivi, 2000 .

Toward reliable adiabatic connection models free from adjustable parameters

Vincenzo Barone, Carlo Adamo, V. Barone, 1997 .

Benchmark Study on the Triplet Excited-State Geometries and Phosphorescence Energies of Heterocyclic Compounds: Comparison Between TD-PBE0 and SAC-CI.

Masahiro Ehara, Carlo Adamo, Denis Jacquemin, 2014, Journal of chemical theory and computation.

Assessment of the efficiency of long-range corrected functionals for some properties of large compounds.

Giovanni Scalmani, Carlo Adamo, Denis Jacquemin, 2007, The Journal of chemical physics.

Physically motivated density functionals with improved performances: The modified Perdew–Burke–Ernzerhof model

Vincenzo Barone, Carlo Adamo, V. Barone, 2002 .

A Qualitative Index of Spatial Extent in Charge-Transfer Excitations.

Carlo Adamo, Ilaria Ciofini, Tangui Le Bahers, 2011, Journal of chemical theory and computation.

Ionic versus covalent character in lanthanide complexes. A hybrid density functional study

Carlo Adamo, Pascale Maldivi, C. Adamo, 1997 .

Theoretical Study of the Addition of Hydrogen Cyanide to Methanimine in the Gas Phase and in Aqueous Solution

Vincenzo Barone, Carlo Adamo, Maurizio Cossi, 2000 .

Accurate Simulation of Optical Properties in Dyes

Carlo Adamo, Denis Jacquemin, Ilaria Ciofini, 2009 .

Implementation and validation of the Lacks‐Gordon exchange functional in conventional density functional and adiabatic connection methods

Vincenzo Barone, Carlo Adamo, V. Barone, 1998 .

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules.

Carlo Adamo, Denis Jacquemin, Eric A Perpète, 2009, Journal of chemical theory and computation.

Study of Incompatibilities of Ammonium Nitrate and Its Mechanism of Decomposition by Theoretical Approach

Patricia Rotureau, Carlo Adamo, P. Rotureau, 2013 .

Protomeric equilibria in the ground and excited states of 2-pyridone. A semiempirical study including solvent effects

Vincenzo Barone, Carlo Adamo, V. Barone, 1993 .

Bond Length Alternation of Conjugated Oligomers: Wave Function and DFT Benchmarks.

Carlo Adamo, Denis Jacquemin, C. Adamo, 2011, Journal of chemical theory and computation.

First hyperpolarizability of polymethineimine with long-range corrected functionals.

Giovanni Scalmani, Carlo Adamo, Denis Jacquemin, 2007, The Journal of chemical physics.

Photoinduced intramolecular electron transfer in ruthenium and osmium polyads: insights from theory.

Carlo Adamo, Ilaria Ciofini, Philippe P Lainé, 2004, Journal of the American Chemical Society.

TOWARD CHEMICAL ACCURACY IN THE COMPUTATION OF NMR SHIELDINGS : THE PBE0 MODEL

Vincenzo Barone, Carlo Adamo, V. Barone, 1998 .

Validation and assessment of an accurate approach to the correlation problem in density functional theory: The Kriger–Chen–Iafrate–Savin model

Carlo Adamo, Andreas Savin, Julien Toulouse, 2002 .

Absorption and emission spectra in gas-phase and solution using TD-DFT: Formaldehyde and benzene as case studies

Giovanni Scalmani, Carlo Adamo, Denis Jacquemin, 2006 .

Predicting proton transfer barriers with density functional methods

Carlo Adamo, Gustavo E. Scuseria, Shaumo Sadhukhan, 1999 .

Structures and properties of lanthanide and actinide complexes by a new density functional approach: Lanthanum, gadolinium, lutetium, and thorium halides as case studies

Vincenzo Barone, Carlo Adamo, 2000 .

Revisiting the importance of dye binding mode in dye-sensitized solar cells: a periodic viewpoint

Carlo Adamo, Ilaria Ciofini, Frédéric Labat, 2012 .

Theoretical analysis of the electronic properties of N3 derivatives.

Carlo Adamo, Ilaria Ciofini, Frédéric Labat, 2007, The journal of physical chemistry. A.

Density Functional Study of Intrinsic and Environmental Effects in the Tautomeric Equilibrium of 2-Pyridone

Vincenzo Barone, Carlo Adamo, V. Barone, 1995 .

A TD-DFT investigation of ground and excited state properties in indoline dyes used for dye-sensitized solar cells.

Giovanni Scalmani, Carlo Adamo, Ilaria Ciofini, 2009, Physical chemistry chemical physics : PCCP.

A HYBRID DENSITY FUNCTIONAL STUDY OF THE FIRST-ROW TRANSITION-METAL MONOCARBONYLS

Carlo Adamo, Francesco Lelj, C. Adamo, 1995 .

Structural and Electronic Properties of Selected Rutile and Anatase TiO2 Surfaces: An ab Initio Investigation.

Carlo Adamo, Frédéric Labat, C. Adamo, 2008, Journal of chemical theory and computation.

The ammonium nitrate and its mechanism of decomposition in the gas phase: a theoretical study and a DFT benchmark.

Patricia Rotureau, Guillaume Fayet, Carlo Adamo, 2013, Physical chemistry chemical physics : PCCP.

Excited-State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study.

Masahiro Ehara, Carlo Adamo, Denis Jacquemin, 2013, Journal of chemical theory and computation.

Theoretical study of the decomposition reactions in substituted nitrobenzenes.

Patricia Rotureau, Guillaume Fayet, Carlo Adamo, 2008, The journal of physical chemistry. A.

Theoretical Unraveling of Selective 1-Butene Oligomerization Catalyzed by Iron−Bis(arylimino)pyridine

Carlo Adamo, Pascal Raybaud, C. Adamo, 2009 .

Predicting the Thermal Stability of Nitroaromatic Compounds Using Chemoinformatic Tools

Patricia Rotureau, Carlo Adamo, Laurent Joubert, 2011, Molecular informatics.

Intramolecular spin alignment in photomagnetic molecular devices: a theoretical study.

Carlo Adamo, Ilaria Ciofini, Philippe P Lainé, 2007, Chemistry.

First principles modeling of eosin-loaded ZnO films: a step toward the understanding of dye-sensitized solar cell performances.

Carlo Adamo, Ilaria Ciofini, Frédéric Labat, 2009, Journal of the American Chemical Society.

A Theoretical Investigation of the Ground and Excited States of Selected Ru and Os Polypyridyl Molecular Dyes

Vincenzo Barone, Carlo Adamo, Jean-François Guillemoles, 2002 .

Proton transfer in the ground and lowest excited states of malonaldehyde: A comparative density functional and post‐Hartree–Fock study

Vincenzo Barone, Carlo Adamo, V. Barone, 1996 .

Self-interaction error in density functional theory: a mean-field correction for molecules and large systems

Carlo Adamo, Ilaria Ciofini, Henry Chermette, 2005 .

Optimized GGA functional for proton transfer reactions.

Carlo Adamo, Vincent Tognetti, C. Adamo, 2009, The journal of physical chemistry. A.

A reliable method for fitting TD-DFT transitions to experimental UV–visible spectra

Carlo Adamo, Jérôme Kieffer, Éric Brémond, 2010 .

Validation of self‐consistent hybrid density functionals for the study of structural and electronic characteristics of organic π radicals

Vincenzo Barone, Carlo Adamo, Alessandro Fortunelli, 1995 .

Insights into Working Principles of Ruthenium Polypyridyl Dye-Sensitized Solar Cells from First Principles Modeling

Carlo Adamo, Ilaria Ciofini, Frédéric Labat, 2011 .

THEORETICAL-STUDY OF DIRECT AND WATER-ASSISTED ISOMERIZATION OF FORMALDEHYDE RADICAL-CATION - A COMPARISON BETWEEN DENSITY-FUNCTIONAL AND POST-HARTREE-FOCK APPROACHES

Vincenzo Barone, Carlo Adamo, V. Barone, 1994 .

Excited-state properties from ground-state DFT descriptors: A QSPR approach for dyes.

Patricia Rotureau, Guillaume Fayet, Carlo Adamo, 2010, Journal of molecular graphics & modelling.

A Theoretical Study of Bonding in Lanthanide Trihalides by Density Functional Methods

Carlo Adamo, Pascale Maldivi, C. Adamo, 1998 .

Influence of the Formation of the Halogen Bond ArX- - -N on the Mechanism of Diketonate Ligated Copper-Catalyzed Amination of Aromatic Halides

Carlo Adamo, Ilaria Ciofini, Anny Jutand, 2012 .

Time-dependent density functional theory investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins.

Giovanni Scalmani, Carlo Adamo, Denis Jacquemin, 2006, The Journal of chemical physics.

The calculations of excited-state properties with Time-Dependent Density Functional Theory.

Carlo Adamo, Denis Jacquemin, C. Adamo, 2013, Chemical Society reviews.

Catalytic and bulk solvent effects on proton transfer: Formamide as a case study

Vincenzo Barone, Carlo Adamo, Maurizio Cossi, 1997 .

TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional versus Long-Range Hybrids.

Carlo Adamo, Denis Jacquemin, Ilaria Ciofini, 2008, Journal of chemical theory and computation.

Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models

Vincenzo Barone, Carlo Adamo, V. Barone, 1998 .

The Calculations of Excited‐State Properties with Time‐Dependent Density Functional Theory

Carlo Adamo, Denis Jacquemin, C. Adamo, 2013 .

Structure and ESR features of glycine radical in its zwitterionic form

Vincenzo Barone, Carlo Adamo, André Grand, 1995 .

A theoretical investigation of the dye-redox mediator interaction in dye-sensitized photovoltaic cells

Carlo Adamo, Jean-François Guillemoles, Laurent Joubert, 2003 .

Development of validated QSPR models for impact sensitivity of nitroaliphatic compounds.

Patricia Rotureau, Guillaume Fayet, Vinca Prana, 2012, Journal of hazardous materials.

First-principles modeling of dye-sensitized solar cells: challenges and perspectives.

Carlo Adamo, Ilaria Ciofini, Frédéric Labat, 2012, Accounts of chemical research.

Accurate excitation energies from time-dependent density functional theory: Assessing the PBE0 model

Vincenzo Barone, Carlo Adamo, Gustavo E. Scuseria, 1999 .

Effective electron displacements: a tool for time-dependent density functional theory computational spectroscopy.

Carlo Adamo, Ciro A. Guido, Pietro Cortona, 2014, The Journal of chemical physics.