C. Adamo

发表

Complete structural and magnetic characterization of biological radicals in solution by an integrated quantum mechanical approach: glycyl radical as a case study.

V. Barone, I. Ciofini, C. Adamo, 2004, The Journal of chemical physics.

Toward reliable density functional methods without adjustable parameters: The PBE0 model

V. Barone, C. Adamo, 1999 .

Double-Hybrid Functionals and Tailored Basis Set: Fullerene (C60) Dimer and Isomers as Test Cases.

I. Ciofini, C. Adamo, J. Sancho‐García, 2019, The journal of physical chemistry. A.

Partnering dispersion corrections with modern parameter-free double-hybrid density functionals.

C. Adamo, Á. Pérez‐Jiménez, J. Sancho‐García, 2017, Physical chemistry chemical physics : PCCP.

Quadratic integrand double-hybrid made spin-component-scaled.

C. Adamo, Á. Pérez‐Jiménez, J. Sancho‐García, 2016, The Journal of chemical physics.

Importance of Orbital Optimization for Double-Hybrid Density Functionals: Application of the OO-PBE-QIDH Model for Closed- and Open-Shell Systems.

C. Adamo, Á. Pérez‐Jiménez, J. Sancho‐García, 2016, The journal of physical chemistry. A.

Communication: double-hybrid functionals from adiabatic-connection: the QIDH model.

C. Adamo, Á. Pérez‐Jiménez, J. Sancho‐García, 2014, The Journal of chemical physics.

A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0.

C. Adamo, N. Su, Xin Xu, 2013, The Journal of chemical physics.

Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds.

C. Adamo, J. Sancho‐García, 2013, Physical chemistry chemical physics : PCCP.

Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0.

Igor Ying Zhang, C. Adamo, N. Su, 2012, The Journal of chemical physics.

TD-DFT Assessment of Functionals for Optical 0-0 Transitions in Solvated Dyes.

C. Adamo, Aurélien Planchat, B. Mennucci, 2012, Journal of chemical theory and computation.

Verdict: Time-Dependent Density Functional Theory "Not Guilty" of Large Errors for Cyanines.

I. Ciofini, C. Adamo, D. Truhlar, 2012, Journal of chemical theory and computation.

Communication: rationale for a new class of double-hybrid approximations in density-functional theory.

C. Adamo, J. Toulouse, É. Brémond, 2011, The Journal of chemical physics.

Seeking for parameter-free double-hybrid functionals: the PBE0-DH model.

C. Adamo, É. Brémond, 2011, The Journal of chemical physics.

Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments.

C. Adamo, B. Mennucci, D. Jacquemin, 2011, Physical chemistry chemical physics : PCCP.

Communication: Bond length alternation of conjugated oligomers: Another step on the fifth rung of Perdew's ladder of functional.

C. Adamo, H. Stoll, D. Jacquemin, 2010, The Journal of chemical physics.

Does the gradient-regulated connection improve the description of correlated metal bond properties?

I. Ciofini, C. Adamo, É. Brémond, 2018, International Journal of Quantum Chemistry.

Communication: Accurate description of interaction energies and three-body effects in weakly bound molecular complexes by PBE-QIDH models.

C. Adamo, Á. Pérez‐Jiménez, J. Sancho‐García, 2018, The Journal of chemical physics.

Development of Simple QSPR Models for the Prediction of the Heat of Decomposition of Organic Peroxides

P. Rotureau, G. Fayet, C. Adamo, 2017, Molecular informatics.

On the prediction of thermal stability of nitroaromatic compounds using quantum chemical calculations.

P. Rotureau, G. Fayet, C. Adamo, 2009, Journal of hazardous materials.

Development of a QSPR model for predicting thermal stabilities of nitroaromatic compounds taking into account their decomposition mechanisms

P. Rotureau, G. Fayet, C. Adamo, 2011, Journal of molecular modeling.

On the development of QSPR models for regulatory frameworks: The heat of decomposition of nitroaromatics as a test case

P. Rotureau, G. Fayet, C. Adamo, 2013 .

Prediction of the thermal decomposition of organic peroxides by validated QSPR models.

P. Rotureau, G. Fayet, C. Adamo, 2014, Journal of hazardous materials.

A DFT investigation of CO oxidation over neutral and cationic gold clusters

I. Ciofini, C. Adamo, A. Martorana, 2009 .

CO Oxidation on Cationic Gold Clusters: A Theoretical Study

I. Ciofini, C. Adamo, A. Martorana, 2008 .

Theoretical modelling of photoactive molecular systems: insights using the Density Functional Theory

I. Ciofini, C. Adamo, F. Bedioui, 2006 .

Photoinduced processes within compact dyads based on triphenylpyridinium-functionalized bipyridyl complexes of ruthenium(II).

I. Ciofini, C. Adamo, F. Bedioui, 2005, Chemistry.

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

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

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

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

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 .

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 .

A mechanistic and experimental study of the diethyl ether oxidation

P. Rotureau, C. Adamo, S. Tommaso, 2012 .

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

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

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

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

Performance of a new hybrid Hartree–Fock/Kohn–Sham model (B98) in predicting vibrational frequencies, polarisabilities and NMR chemical shifts

V. Barone, C. Adamo, M. Bienati, 1999 .

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.

V. Barone, I. Ciofini, C. Adamo, 1999, Inorganic chemistry.

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)].

C. Adamo, F. Illas, J. Malrieu, 2006, The Journal of chemical physics.

Theoretical insights on O2 and CO adsorption on neutral and positively charged gold clusters.

I. Ciofini, C. Adamo, A. Martorana, 2006, The journal of physical chemistry. B.

Conformationally gated photoinduced processes within photosensitizer-acceptor dyads based on osmium(II) complexes with triarylpyridinio-functionalized terpyridyl ligands: insights from theoretical analysis.

I. Ciofini, C. Adamo, F. Loiseau, 2006, Inorganic chemistry.

Choosing a Functional for Computing Absorption and Fluorescence Band Shapes with TD-DFT.

C. Adamo, Aurélien Planchat, B. Mennucci, 2013, Journal of chemical theory and computation.

Chapter 14 Quantum chemical topology and reactivity: A comparative static and dynamic study on a SN2 reaction

I. Ciofini, C. Adamo, L. Joubert, 2007 .

Static and dynamic descriptions of bond breaking/formation: a complementary view?

C. Adamo, L. Joubert, 2005, The Journal of chemical physics.

Global and local quantitative structure–property relationship models to predict the impact sensitivity of nitro compounds

P. Rotureau, G. Fayet, C. Adamo, 2012 .

Global and local QSPR models to predict the impact sensitivity of nitro compounds

P. Rotureau, G. Fayet, C. Adamo, 2012 .

Dye chemistry with time-dependent density functional theory.

Adèle D. Laurent, C. Adamo, D. Jacquemin, 2014, Physical chemistry chemical physics : PCCP.

Origin and fine tuning of the stability of five-coordinated platinum(II) and palladium(II) species. A quantum-mechanical study

V. Barone, C. Adamo, B. Panunzi, 1995 .

Stationary point structure and energetics: Density functional study including solvent effects on the tautomerization of formamide and 2-pyridone

C. Adamo, F. Lelj, 1995 .

Dithieno[3,2-b:2′,3′-d]pyran-containing organic D-π-A sensitizers for dye-sensitized solar cells

C. Adamo, Yongye Liang, Zilong Wang, 2014 .

Density functional theory: An effective theoretical tool for the study of σ radicals

V. Barone, C. Adamo, N. Russo, 1994 .

Solvent effects on an SN2 reaction profile

V. Barone, C. Adamo, M. Cossi, 1998 .

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

Giovanni Scalmani, Vincenzo Barone, Carlo Adamo, 1999 .

Inexpensive and accurate predictions of optical excitations in transition-metal complexes: the TDDFT/PBE0 route

V. Barone, C. Adamo, 2000 .

Phototriggered Linkage Isomerization in Ruthenium-Dimethylsulfoxyde Complexes: Insights from Theory

I. Ciofini, C. Adamo, C. Daul, 2003 .

Synergistic Effects in PtII -Porphyrinoid Dyes as Candidates for a Dual-Action Anticancer Therapy: A Theoretical Exploration.

C. Adamo, M. E. Alberto, 2017, Chemistry.

Synergistic Effects of Metals in a Promising Ru(II) -Pt(II) Assembly for a Combined Anticancer Approach: Theoretical Exploration of the Photophysical Properties.

C. Adamo, N. Russo, M. E. Alberto, 2016, Chemistry.

Backbone effects on the charge transport in poly-imidazole membranes: a theoretical study

C. Adamo, G. Mangiatordi, D. Laage, 2013 .

A general density-based index to analyze charge transfer phenomena: from models to butterfly molecules.

I. Ciofini, C. Adamo, M. Campetella, 2020, Journal of chemical theory and computation.

Aggregation-Induced Emission: A Challenge for Computational Chemistry. the Example of TPA-BMO.

C. Adamo, C. Lemarchand, A. Perrier, 2021 .

Simulations of UV–visible spectra for analytical applications: phenothiazines as a case study

I. Ciofini, C. Adamo, É. Brémond, 2014 .

A theoretical investigation on the interaction of a new gene vector with DNA

C. Adamo, J. Herscovici, Isabelle Tranchant, 2008 .

Capillary electrophoresis of inorganic anions in hydro-organic media. Influence of ion-pairing and solvation phenomena.

C. Adamo, A. Varenne, P. Gareil, 2004, Journal of chromatography. A.

Phosphorescent binuclear iridium complexes based on terpyridine-carboxylate: an experimental and theoretical study.

I. Ciofini, C. Adamo, A. Calborean, 2011, Inorganic chemistry.

Towards a Greater Accuracy in DFT Calculations: From GGA to Hybrid Functionals

C. Adamo, P. Cortona, J. Hermet, 2012 .

On the use of descriptors arising from the conceptual density functional theory for the prediction of chemicals explosibility

P. Rotureau, G. Fayet, C. Adamo, 2009 .

Morphological and charge transport properties of amorphous and crystalline P3HT and PBTTT: insights from theory.

I. Ciofini, C. Adamo, G. Lattanzi, 2015, Physical chemistry chemical physics : PCCP.

Bi-isonicotinic Acid on Anatase (101): Insights from Theory

C. Adamo, F. Labat, 2007 .

Density functional theory studies on the structure and vibrational assignments of 2-hydroxy-4-methyl-5-nitropyridine

Petersson, C. Adamo, K. Morokuma, 2012 .

Discriminating role of bases in diketonate copper(I)-catalyzed C-O couplings: phenol versus diarylether.

I. Ciofini, C. Adamo, M. Taillefer, 2013, Dalton transactions.

Aggregation-Induced Emission: A Challenge for Computational Chemistry. the Example of TPA-BMO.

C. Adamo, C. Lemarchand, A. Perrier, 2021 .

Effects of Substituents on Transport Properties of Molecular Materials for Organic Solar Cells: A Theoretical Investigation

I. Ciofini, C. Adamo, G. Lattanzi, 2017 .

Theoretical and Experimental Study of the Reaction between Ammonium Nitrate and Sodium Salts

P. Rotureau, G. Fayet, C. Adamo, 2016 .

Absorption spectra of azobenzenes simulated with time-dependent density functional theory

I. Ciofini, C. Adamo, D. P. Vercauteren, 2011 .

Exploring the limits of recent exchange–correlation functionals in modeling lithium/benzene interaction

C. Adamo, É. Brémond, M. Savarese, 2016, Theoretical Chemistry Accounts.

Gradient-regulated connection-based correction for the PBE exchange: the PBEtrans model

I. Ciofini, C. Adamo, É. Brémond, 2016 .

QSPR modeling of thermal stability of nitroaromatic compounds: DFT vs. AM1 calculated descriptors

P. Rotureau, G. Fayet, C. Adamo, 2010, Journal of molecular modeling.

Extensive TD-DFT investigation of the first electronic transition in substituted azobenzenes

G. Scuseria, I. Ciofini, C. Adamo, 2008 .

Unveiling the Reactivity of a Synthetic Mimic of the Oxygen Evolving Complex.

I. Ciofini, C. Adamo, N. Rega, 2016, The journal of physical chemistry letters.

Hydrogen abstraction from ethylbenzene by imide-N-oxyl radicals with and without O2: a DFT theoretical study

C. Adamo, J. Einhorn, C. Einhorn, 2002 .

Evidence for the Iron(III) Oxidation State in Bis(imino)pyridine Catalysts. A Density Functional Theory Study

C. Adamo, P. Raybaud, T. Bruin, 2008 .

Theoretical insights on acceptor-donor dyads for organic photovoltaics.

I. Ciofini, C. Adamo, G. Lattanzi, 2020, Physical chemistry chemical physics : PCCP.

Towards an effective computational tool for the study of radiation-induced lesions of DNA bases. Hydrogen addition to thymine as a test case

V. Barone, C. Adamo, J. Cadet, 1999 .

Theoretical description of metal-ligand bonding within f-element complexes: A successful and necessary interplay between theory and experiment

C. Adamo, V. Vetere, P. Maldivi, 2007 .

Spin trapping by bis(benzene)chromium: A density functional study

C. Adamo, D. Gourier, L. Joubert, 2003 .

Toward tailorable surfaces: a combined theoretical and experimental study of lanthanum niobate layered perovskites.

C. Adamo, A. Martorana, F. Labat, 2014, The Journal of chemical physics.

Theoretical Investigation on the Role of the Central Carbon Atom and Close Protein Environment on the Nitrogen Reduction in Mo Nitrogenase

C. Adamo, Xin Xu, Li Rao, 2016 .

Toward the Mechanistic Understanding of the Additives’ Role on Ammonium Nitrate Decomposition: Calcium Carbonate and Calcium Sulfate as Case Studies

P. Rotureau, G. Fayet, C. Adamo, 2020, ACS omega.

Modeling Chemical Incompatibility: Ammonium Nitrate and Sodium Salt of Dichloroisocyanuric Acid as a Case Study

P. Rotureau, G. Fayet, C. Adamo, 2014 .

Vibrational analysis of glycine radical: a comparative ab initio static and dynamic study.

I. Ciofini, C. Adamo, C. Pouchan, 2009, Physical chemistry chemical physics : PCCP.

On the TD-DFT accuracy in determining single and double bonds in excited-state structures of organic molecules.

C. Adamo, B. Mennucci, D. Jacquemin, 2010, The journal of physical chemistry. A.

Non-empirical double-hybrid density functionals as reliable tools for electronic structure calculations

I. Ciofini, C. Adamo, Á. Pérez‐Jiménez, 2022, Electronic Structure.

Metrics for Molecular Electronic Excitations: A Comparison between Orbital- and Density-Based Descriptors.

I. Ciofini, C. Adamo, É. Brémond, 2017, The journal of physical chemistry. A.

Describing excited states of [n]cycloparaphenylenes by hybrid and double-hybrid density functionals: from isolated to weakly interacting molecules

C. Adamo, Á. Pérez‐Jiménez, J. Sancho‐García, 2016, Theoretical Chemistry Accounts.

Intrinsic and dynamical reaction pathways of an excited state proton transfer.

I. Ciofini, C. Adamo, N. Rega, 2015, The journal of physical chemistry. B.

Mechanism of the palladium-catalyzed homocoupling of arylboronic acids: key involvement of a palladium peroxo complex.

I. Ciofini, C. Adamo, C. Amatore, 2006, Journal of the American Chemical Society.

Description of the metal–ligand bonding in f-element complexes: A DFT study including scalar relativistic effects

C. Adamo, V. Vetere, P. Maldivi, 2003 .

Can molecular quantum descriptors predict the butene selectivity in nickel(II) catalyzed ethylene dimerization? A QSPR study

G. Fayet, C. Adamo, Vincent Tognetti, 2010 .

Absorption Spectra of Flexible Fluorescent Probes by a Combined Computational Approach: Molecular Dynamics Simulations and Time-Dependent Density Functional Theory.

I. Ciofini, C. Adamo, M. Pagliai, 2022, The journal of physical chemistry. A.

Theoretical Study of Sticking Processes on Molecular Models of Silica Surfaces

I. Ciofini, C. Adamo, G. Berthier, 2006 .

DFT and Proton Transfer Reactions: A Benchmark Study on Structure and Kinetics.

C. Adamo, G. Mangiatordi, É. Brémond, 2012, Journal of chemical theory and computation.

Modeling proton transfer in imidazole-like dimers: a density functional theory study.

C. Adamo, G. Mangiatordi, J. Hermet, 2011, The journal of physical chemistry. A.

Oximine form of the peptide bond as a transient modification in enzyme redox reactions

C. Adamo, G. Re, 1991 .

Protocols for the in-silico screening of the perceived color of industrial dyes: Anthraquinones and indigos as study cases

I. Ciofini, C. Adamo, G. Boissonnat, 2022, Dyes and Pigments.

Absorption spectra of first-row transition metal complexes of bacteriochlorins: a theoretical analysis.

C. Adamo, N. Russo, L. Petit, 2005, The journal of physical chemistry. B.

Design, synthesis, biological evaluation, NMR and DFT studies of structurally simplified trimethoxy benzamides as selective P‐glycoprotein inhibitors: the role of molecular flatness

C. Adamo, N. Colabufo, Mauro Niso, 2016, Chemical biology & drug design.

Tuning of structural and magnetic properties of nitronyl nitroxides by the environment. A combined experimental and computational study

V. Barone, C. Adamo, A. Matteo, 1999 .

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.

Intermolecular proton shuttling in excited state proton transfer reactions: insights from theory.

I. Ciofini, C. Adamo, P. Netti, 2014, Physical chemistry chemical physics : PCCP.

Theoretical and Experimental Study on the Inhibition of Diethyl Ether Oxidation

P. Rotureau, C. Adamo, S. Tommaso, 2014 .

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.

Accurate evaluation of valence and low-lying Rydberg states with standard time-dependent density functional theory.

I. Ciofini, C. Adamo, 2007, The journal of physical chemistry. A.

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.

Assessment of several hybrid DFT functionals for the evaluation of bond length alternation of increasingly long oligomers.

I. Ciofini, C. Adamo, D. Jacquemin, 2006, The journal of physical chemistry. A.

Density Functional Determination of the Energetics of the Formation of trans‐Stilbene Catalyzed by Sulfenate Anions

C. Adamo, N. Russo, M. Toscano, 2017 .

TOWARD A GENERAL PROTOCOL FOR THE STUDY OF STATIC AND DYNAMIC PROPERTIES OF HYDROGEN-BONDED SYSTEMS

V. Barone, C. Adamo, 1997 .

Solvent effects on isomerization equilibria: An energetic analysis in the framework of density functional theory

C. Adamo, F. Lelj, 1995 .

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

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

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

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

Ethylene dimerization catalyzed by mixed phosphine–iminophosphorane nickel(II) complexes: a DFT investigation

I. Ciofini, C. Adamo, A. Buchard, 2013, Journal of Molecular Modeling.

In Silico Prediction of Catalytic Oligomerization Degrees

C. Adamo, P. Raybaud, T. Bruin, 2011 .

Characterizing agosticity using the quantum theory of atoms in molecules: bond critical points and their local properties.

C. Adamo, Vincent Tognetti, L. Joubert, 2012, Journal of Physical Chemistry A.

Single-step versus stepwise two-electron reduction of polyarylpyridiniums: insights from the steric switching of redox potential compression.

I. Ciofini, C. Adamo, C. Perruchot, 2012, Journal of the American Chemical Society.

Contribution to the Mechanism of Copper-Catalyzed C–N and C–O Bond Formation

I. Ciofini, C. Adamo, M. Taillefer, 2012 .

Proton transfer in the ground and excited electronic states of [2,2′-bipyridyl]-3,3′-diol. A semiempirical study

V. Barone, C. Adamo, G. Milano, 1995 .

Intrinsic and Environmental Effects on Protomeric Equilibria in the Ground and Excited Electronic States of Biological Systems

V. Barone, C. Adamo, 1994 .

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

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

A theoretical analysis of excited state proton transfer in 3-hydroxyflavone. Promoting effect of a low frequency bending mode

C. Adamo, G. Re, A. Peluso, 1992 .

Assessing the performances of some recently proposed density functionals for the description of organometallic structures

I. Ciofini, C. Adamo, P. Cortona, 2013, Theoretical Chemistry Accounts.

General computational strategy to study polymerization reactions at aluminum-based catalysts

V. Barone, C. Adamo, G. Talarico, 2003 .

Semiconducting and optical properties of selected binary compounds by linear response DFT+U and hybrid functional methods

A. Cavalli, C. Adamo, L. Manna, 2016, Theoretical Chemistry Accounts.

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..

Experimental and theoretical assignments of stereoregular poly(N-pentenylcarbazole) FT-IR spectra

C. Adamo, M. Savarese, V. Venditto, 2019, Vibrational Spectroscopy.

Optoeletronic properties of poly(N‐alkenyl‐carbazole)s driven by polymer stereoregularity

C. Adamo, A. Rubino, D. Alberga, 2018 .

A theoretical study of the competition between ethylene insertion and chain transfer in cationic aluminum systems

V. Barone, C. Adamo, G. Talarico, 2000 .

Density functional approach to the structures and EPR parameters of open shell systems. The case of fluorovinyl radicals

V. Barone, C. Adamo, N. Russo, 1993 .

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 .

A DFT study of magnetic interactions in photoswitchable systems

I. Ciofini, C. Adamo, D. Jacquemin, 2012 .

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 .

Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals.

C. Adamo, Aurélien Planchat, D. Jacquemin, 2014, Journal of chemical theory and computation.

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.

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.

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

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

Designing multifunctional expanded pyridiniums: properties of branched and fused head-to-tail bipyridiniums.

I. Ciofini, C. Adamo, S. Griveau, 2010, Journal of the American Chemical Society.

ESR features of the bicyclobutyl radical revisited. A counterintuitive ordering of short- and long-range isotropic hyperfine coupling constants

V. Barone, C. Adamo, A. Grand, 1995 .

Toward reliable adiabatic connection models free from adjustable parameters

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

Computational study of alkynes insertion into metal-hydride bonds catalyzed by bimetallic complexes.

C. Adamo, N. Russo, Vincent Tognetti, 2010, Inorganic chemistry.

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

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

DFT modeling of the relative affinity of nitrogen ligands for trivalent f elements: an energetic point of view

C. Adamo, P. Maldivi, C. Daul, 2007 .

Reaching optimal light-induced intramolecular spin alignment within photomagnetic molecular device prototypes.

I. Ciofini, C. Adamo, P. Lainé, 2008, Chemistry.

In Silico Investigation of the Aggregation‐Caused Quenching: the “Tolane‐Based Molecule” Case

C. Adamo, A. Perrier, Laura Le Bras, 2019, ChemPhotoChem.

Vibrational behavior of tetrahedral d0 oxo-compounds: A theoretical study

I. Ciofini, C. Adamo, C. Pouchan, 2006 .

Solvent Effect on Density Functional Reactivity Indexes Applied to Substituted Nickel Phthalocyanines

C. Adamo, J. Zagal, C. Caro, 2004 .

A combined experimental and theoretical study on the conformational behavior of a calix[6]arene.

C. Adamo, G. Cote, L. Joubert, 2006, Journal of Physical Chemistry A.

Predictions of Optical Excitations in Transition-Metal Complexes with Time Dependent-Density Functional Theory: Influence of Basis Sets.

C. Adamo, P. Maldivi, L. Petit, 2005, Journal of chemical theory and computation.

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 .

Computational Molecular Electronic Spectroscopy with TD-DFT.

C. Adamo, D. Jacquemin, 2016, Topics in current chemistry.

STRUCTURE AND EPR PARAMETERS OF CUC2H2 FROM A DENSITY FUNCTIONAL APPROACH

V. Barone, C. Adamo, N. Russo, 1995 .

Modeling ZnO phases using a periodic approach: from bulk to surface and beyond.

I. Ciofini, C. Adamo, F. Labat, 2009, The Journal of chemical physics.

Electrochemical synthesis of tetrakis[N-methylbenzothiazole-2(3H)-selone]selenium(2+) tetrafluroborate: an uncommon dication containing the mixed-valence Se5 framework

C. Adamo, P. Deplano, F. Lelj, 1996 .

Theoretical study of absorption and emission properties of green and yellow emitting iridium(III) complexes.

I. Ciofini, C. Adamo, M. Brahimi, 2011, The journal of physical chemistry. A.

Aggregation-caused quenching versus crystallization induced emission in thiazolo[5,4-b]thieno[3,2-e]pyridine (TTP) derivatives: theoretical insights.

C. Adamo, A. Perrier, S. Aloïse, 2018, Physical chemistry chemical physics : PCCP.

COMMENT ON: A THEORETICAL STUDY OF BONDING IN LANTHANIDE TRIHALIDES BY DENSITY FUNCTIONAL METHODS. AUTHORS' REPLY

C. Adamo, P. Maldivi, M. Hargittai, 1999 .

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

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

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..

Non-parametrized functionals with empirical dispersion corrections: A happy match?

I. Ciofini, C. Adamo, J. Sancho‐García, 2014, Theoretical Chemistry Accounts.

Optimized GGA functional for proton transfer reactions.

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

Assessment of Functionals for TD-DFT Calculations of Singlet-Triplet Transitions.

I. Ciofini, C. Adamo, D. Jacquemin, 2010, Journal of chemical theory and computation.

Theoretical insights into inorganic-organic intercalation products of the layered perovskite HLaNb2O7: perspectives for hybrid proton conductors.

C. Adamo, A. Chiara, A. Martorana, 2019, Physical chemistry chemical physics : PCCP.

Understanding the properties of dithienylethenes functionalized for supramolecular self-assembly: a molecular modeling study.

C. Adamo, A. Perrier, M. Takeshita, 2020, Physical chemistry chemical physics : PCCP.

22π-Electrons [1.1.1.1.1] pentaphyrin as a new photosensitizing agent for water disinfection: experimental and theoretical characterization

C. Adamo, N. Russo, C. Comuzzi, 2016, Theoretical Chemistry Accounts.

A comprehensive theoretical view of the bonding in actinide molecular complexes.

C. Adamo, P. Maldivi, L. Joubert, 2006, Journal of the American Chemical Society.

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

Carlo Adamo, Valentina Vetere, Pascale Maldivi, 2000 .

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.

Ammonia on Ni(1 1 1) surface studied by first principles: Bonding, multilayers structure and comparison with experimental IR and XPS data

C. Adamo, D. Costa, P. Marcus, 2009 .

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..

Static and dynamic approaches for the calculation of NMR parameters: Permanganate ion as a case study

I. Ciofini, C. Adamo, 2006 .

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

Carlo Adamo, Jérôme Kieffer, Éric Brémond, 2010 .

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.

Structure and magnetic properties of benzyl, anilino, and phenoxyl radicals by density functional computations

V. Barone, C. Adamo, A. Matteo, 1998 .

Structure and ESR features of glycine radical in its zwitterionic form

Vincenzo Barone, Carlo Adamo, André Grand, 1995 .

New computational strategies for the quantum mechanical study of biological systems in condensed phases

V. Barone, C. Adamo, M. Cossi, 2001 .

STRUCTURE AND ESR FEATURES OF GLYCINE RADICAL

V. Barone, C. Adamo, A. Grand, 1995 .

A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes.

P. Rotureau, G. Fayet, C. Adamo, 2015, Chemical reviews.

Theoretical determination of the pKas of the 8-hydroxyquinoline-5-sulfonic acid: A DFT based approach

I. Ciofini, C. Adamo, T. L. Bahers, 2009 .

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

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

Accuracy of TD-DFT Geometries: A Fresh Look.

C. Adamo, D. Jacquemin, É. Brémond, 2018, Journal of chemical theory and computation.

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.

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.

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.

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 .

Ab Initio Molecular Dynamics Study of a Highly Concentrated LiCl Aqueous Solution.

C. Adamo, P. Maldivi, R. Vuilleumier, 2008, Journal of chemical theory and computation.

O2 Activation over Ag-Decorated CeO2(111) and TiO2(110) Surfaces: A Theoretical Comparative Investigation

C. Adamo, M. Menziani, A. Pedone, 2020 .

Modeling basic components of solid oxide fuel cells using density functional theory: Bulk and surface properties of CeO2

C. Adamo, M. Cassir, A. Ringuedé, 2012 .

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.

C. Adamo, P. Maldivi, L. Petit, 2006, Inorganic chemistry.

Copper-amyloid-β complex may catalyze peroxynitrite production in brain: evidence from molecular modeling.

I. Ciofini, C. Adamo, C. Amatore, 2014, Physical chemistry chemical physics : PCCP.

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

Masahiro Ehara, Carlo Adamo, Ilaria Ciofini, 2015 .

Modelling the UV/visible spectrum of tetrakis(phenylethynyl)benzene

C. Adamo, D. Jacquemin, E. Perpète, 2008 .

On the TD-DFT UV/vis spectra accuracy: the azoalkanes

I. Ciofini, C. Adamo, D. Jacquemin, 2008 .

Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew's Ladder of Density-Functional Approximations.

C. Adamo, J. Sancho‐García, É. Brémond, 2021, Journal of chemical theory and computation.

Transition metal monocarbonyls in the first excited electronic state. A hybrid density functional study

C. Adamo, F. Lelj, 1995 .

First Evidence of the Oxidative Addition of Fe0(N,N)2 to Aryl Halides: This Precondition Is Not a Guarantee of Efficient Iron‐Catalysed C–N Cross‐Coupling Reactions

I. Ciofini, C. Adamo, M. Taillefer, 2011 .

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

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

Modeling Polymerization Reactions at Aluminum-Based Catalysts: Is DFT a Reliable Computational Tool?

V. Barone, C. Adamo, G. Talarico, 2001 .

Structures, hyperfine parameters, and inversion barriers of cyclopropyl and oxiranyl radicals

V. Barone, C. Adamo, R. Subra, 1996 .

First-principle molecular dynamics of the Berry pseudorotation: insights on 19F NMR in SF4.

V. Barone, I. Ciofini, C. Adamo, 2004, The Journal of chemical physics.

Performance of the tau-dependent functionals in predicting the magnetic coupling of ionic antiferromagnetic insulators.

I. Ciofini, C. Adamo, F. Illas, 2004, 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 model to identify non-radiative decay channels: the spiropyran as case study

I. Ciofini, C. Adamo, P. Netti, 2016, Theoretical Chemistry Accounts.

Fast and reliable theoretical determination of pKa* for photoacids.

I. Ciofini, C. Adamo, D. Jacquemin, 2008, The journal of physical chemistry. A.

Computational Insights into Excited-State Proton-Transfer Reactions in Azo and Azomethine Dyes.

I. Ciofini, C. Adamo, É. Brémond, 2015, Chemphyschem : a European journal of chemical physics and physical chemistry.

Density-functional-based molecular-dynamics simulations of molten salts.

C. Adamo, G. Seifert, S. Gemming, 2005, The Journal of chemical physics.

A theoretical investigation of gadolinium (III) solvation in molten salts.

C. Adamo, G. Picard, S. Hazebroucq, 2005, The Journal of chemical physics.

Theoretical insights into branched and fused expanded pyridiniums by the means of density functional theory.

I. Ciofini, C. Adamo, F. Puntoriero, 2010, Journal of Physical Chemistry A.

Double hybrid functionals and the Π-system bond length alternation challenge: rivaling accuracy of post-HF methods.

C. Adamo, J. Sancho‐García, N. Su, 2015, Journal of chemical theory and computation.

Ruthenium(II) complexes with new large-surface ligands based on electron-accepting expanded pyridiniums: insights from density functional theory

I. Ciofini, C. Adamo, N. Bouet, 2012, Theoretical Chemistry Accounts.

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 .

Conformational behavior of gaseous glycine by a density functional approach

V. Barone, C. Adamo, F. Lelj, 1995 .

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

Carlo Adamo, Ilaria Ciofini, Frédéric Labat, 2011 .

On the nature of the cobalt-nitrogen bond in the CON+2 complex. A theoretical study

C. Adamo, F. Lelj, R. Telesca, 1996 .

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

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

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 .

A theoretical investigation of potential energy surfaces governing the photochemical tautomerization of 2-pyridone

V. Barone, C. Adamo, 1994 .

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

Carlo Adamo, Ilaria Ciofini, Henry Chermette, 2005 .

A TDDFT study of the electronic spectrum of s-tetrazine in the gas-phase and in aqueous solution

V. Barone, C. Adamo, 2000 .

Accurate excitation energies from time-dependent density functional theory: assessing the PBE0 model for organic free radicals

V. Barone, C. Adamo, 1999 .

Accurate static polarizabilities by density functional theory: assessment of the PBE0 model

V. Barone, C. Adamo, M. Cossi, 1999 .

Electrostatic Embedding To Model the Impact of Environment on Photophysical Properties of Molecular Crystals: A Self-Consistent Charge Adjustment Procedure.

I. Ciofini, C. Adamo, L. Wilbraham, 2016, Journal of chemical theory and computation.

Free Energy Profiles of Proton Transfer Reactions: Density Functional Benchmark from Biased Ab Initio Dynamics.

I. Ciofini, C. Adamo, N. Rega, 2022, Journal of chemical theory and computation.

Electron Spin Densities and Density Functional Approximations: Open-Shell Polycyclic Aromatic Hydrocarbons as case study.

I. Ciofini, C. Adamo, É. Brémond, 2020, 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..

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..

Benchmarking the DFT methodology for assessing antioxidant-related properties: quercetin and edaravone as case studies

C. Adamo, Marie-Céline Frantz, J. Gomar, 2016, Journal of Molecular Modeling.

Generalized gradient exchange functionals based on the gradient-regulated connection: a new member of the TCA family

I. Ciofini, C. Adamo, P. Cortona, 2012, Theoretical Chemistry Accounts.

Adsorption of successive layers of H2 molecules on a model copper surface: performances of second- to fifth-rung exchange-correlation functionals

C. Adamo, G. Chambaud, F. Labat, 2012, Theoretical Chemistry Accounts.

Increasing physical constraints and improving performances in a parameter-free GGA functional

C. Adamo, P. Cortona, Vincent Tognetti, 2008 .

A new parameter-free correlation functional based on an average atomic reduced density gradient analysis.

C. Adamo, P. Cortona, Vincent Tognetti, 2008, The Journal of chemical physics.

Assessment of long-range corrected functionals performance for n-->pi* transitions in organic dyes.

G. Scuseria, C. Adamo, D. Jacquemin, 2007, The Journal of chemical physics.

The performances of a parameter-free local correlation functional: The Ragot–Cortona model

C. Adamo, P. Cortona, Vincent Tognetti, 2007 .

Assessment of recently developed density functional approaches for the evaluation of the bond length alternation in polyacetylene

I. Ciofini, C. Adamo, D. Jacquemin, 2005 .

A mean-field self-interaction correction in density functional theory: implementation and validation for molecules

I. Ciofini, C. Adamo, H. Chermette, 2003 .

A new hybrid functional including a meta-GGA approach

C. Adamo, J. Toulouse, 2002 .

From Classical Density Functionals to Adiabatic Connection Methods. the State of the Art.

V. Barone, C. Adamo, A. Matteo, 2000 .

An accurate density functional method for the study of magnetic properties: the PBE0 model

V. Barone, C. Adamo, M. Cossi, 1999 .

Intrinsic and environmental effects in the physico-chemical properties of nitroxides. The case of 2-phenyl-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl 3-oxide

V. Barone, C. Adamo, M. Cossi, 1999 .

Proton transfer in model hydrogen-bonded systems by a density functional approach

V. Barone, C. Adamo, L. Orlandini, 1994 .

TD-DFT Vibronic Couplings in Anthraquinones: From Basis Set and Functional Benchmarks to Applications for Industrial Dyes.

I. Ciofini, C. Adamo, Aurélien Planchat, 2011, Journal of chemical theory and computation.

Planar vs. twisted intramolecular charge transfer mechanism in Nile Red: new hints from theory.

C. Adamo, B. Mennucci, D. Jacquemin, 2010, Physical chemistry chemical physics : PCCP.

Pd-catalyzed homocoupling reaction of arylboronic acid: insights from density functional theory.

I. Ciofini, C. Adamo, C. Amatore, 2008, The journal of physical chemistry. A.

Anchoring groups for dyes in p-DSSC application: insights from DFT

I. Ciofini, C. Adamo, F. Odobel, 2016, Journal of Molecular Modeling.

Defect interaction and local structural distortions in Mg-doped LaGaO3: A combined experimental and theoretical study.

C. Adamo, A. Longo, M. Gambino, 2017, The Journal of chemical physics.

Photophysical properties of NIR-emitting fluorescence probes: insights from TD-DFT.

I. Ciofini, C. Adamo, N. Russo, 2013, Physical chemistry chemical physics : PCCP.

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

R. O. Jones, P. Gori-Giorgi, G. Vignale, 2022, Physical chemistry chemical physics : PCCP.

Density functional theory analysis of the structural and electronic properties of TiO2 rutile and anatase polytypes: performances of different exchange-correlation functionals.

C. Adamo, C. Domain, C. Minot, 2007, The Journal of chemical physics.

FIRST-ROW TRANSITION-METAL HYDRIDES : A CHALLENGING PLAYGROUND FOR NEW THEORETICAL APPROACHES

V. Barone, C. Adamo, 1997 .

Comparison of convetional and hybrid density functional approaches. Cationic hydrides of first-row transition metals as a case study

V. Barone, C. Adamo, F. Mele, 1996 .

A density functional study of bonding of water to copper and nickel atoms

C. Adamo, F. Lelj, 1997 .

Functionalized Graphene as an Electron‐Cascade Acceptor for Air‐Processed Organic Ternary Solar Cells

E. Kymakis, C. Adamo, M. Gemmi, 2015 .

Tuning the Photophysical Properties of Ru(II) Photosensitizers for PDT by Protonation and Metallation: A DFT Study

C. Adamo, Maciej Spiegel, 2023, The journal of physical chemistry. A.

Modeling the Modulation of Emission Behavior in E/Z Isomers of Dipyrrolyldiphenylethene: From Molecules to Nanoaggregates

C. Adamo, A. Perrier, Laura Le Bras, 2017 .

Excitation energies of polycylic aromatic hydrocarbons by double-hybrid functionals: Assessing the PBE0-DH and PBE-QIDH models and their range-separated versions.

C. Adamo, Á. Pérez‐Jiménez, J. Sancho‐García, 2023, The Journal of chemical physics.

Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists.

I. Ciofini, C. Adamo, J. Sancho‐García, 2016, Accounts of chemical research.

A global analysis of excited states: the global transition contribution grids

I. Ciofini, C. Adamo, A. Ottochian, 2021, Theoretical Chemistry Accounts.

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..

Small Basis Set Allowing the Recovery of Dispersion Interactions with Double-Hybrid Functionals.

I. Ciofini, C. Adamo, É. Brémond, 2019, Journal of chemical theory and computation.

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.

Chasing unphysical TD-DFT excited states in transition metal complexes with a simple diagnostic tool.

I. Ciofini, C. Adamo, M. Campetella, 2021, The Journal of chemical physics.

Accurate Simulation of Optical Properties in Dyes

Carlo Adamo, Denis Jacquemin, Ilaria Ciofini, 2009 .

Revisiting the nonlinear optical properties of polybutatriene and polydiacetylene with density functional theory

G. Scuseria, C. Adamo, D. Jacquemin, 2008 .

Interconfigurational energies and ionization potentials: Test of a correlation energy functional

C. Adamo, P. Cortona, Vincent Tognetti, 2007 .

Effect of self-interaction error in the evaluation of the bond length alternation in trans-polyacetylene using density-functional theory.

I. Ciofini, C. Adamo, H. Chermette, 2005, The Journal of chemical physics.

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.

Mechanochromic LLDPE Films Doped with NIR Reflective Paliogen Black.

G. Ruggeri, I. Ciofini, C. Adamo, 2020, Macromolecular rapid communications.

Understanding Aggregation-Induced Emission in Molecular Crystals: Insights from Theory

I. Ciofini, C. Adamo, D. Presti, 2017 .

Confinement Effects on UV-Visible Absorption Spectra: β-Carotene Inside Carbon Nanotube as a Test Case.

I. Ciofini, C. Adamo, Gregorio García, 2013, The journal of physical chemistry letters.

Electronic coupling in the reduced state lies at the origin of color changes of ommochromes

Jérôme Casas, I. Ciofini, C. Adamo, 2020, Dyes and Pigments.

Range-Separated Double-Hybrid Functional from Nonempirical Constraints.

C. Adamo, Á. Pérez‐Jiménez, J. Sancho‐García, 2018, Journal of chemical theory and computation.

A comparative post-Hartree–Fock and density functional theory study of monochalcogenide diatomic molecules

C. Adamo, Vincent Tognetti, L. Joubert, 2008 .

Comparison of theoretical approaches for computing the bond length alternation of polymethineimine

I. Ciofini, C. Adamo, D. Jacquemin, 2007 .

The meta-GGA functional: Thermochemistry with a kinetic energy density dependent exchange-correlation functional

G. Scuseria, C. Adamo, M. Ernzerhof, 2000 .

Accurate simulation of optical properties in dyes.

I. Ciofini, C. Adamo, D. Jacquemin, 2009, Accounts of chemical research.

H2 Dissociation and Water Evolution on Silver-Decorated CeO2(111): A Hybrid Density Functional Theory Investigation

C. Adamo, M. Menziani, A. Pedone, 2019, The Journal of Physical Chemistry C.

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

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

Activation enthalpies of pericyclic reactions: the performances of some recently proposed functionals

C. Adamo, P. Cortona, Vincent Tognetti, 2009 .

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

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

Charge transport in poly-imidazole membranes: a fresh appraisal of the Grotthuss mechanism.

C. Adamo, N. Russo, G. Mangiatordi, 2012, Physical chemistry chemical physics : PCCP.

Oxidation mechanism of aliphatic ethers: theoretical insights on the main reaction channels.

P. Rotureau, C. Adamo, S. Di Tommaso, 2012, The journal of physical chemistry. A.

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

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

Exceptionally low charge trapping enables highly efficient organic bulk heterojunction solar cells

J. V. Ortiz, G. A. Petersson, K., 2020 .

Range-separated hybrid and double-hybrid density functionals: A quest for the determination of the range-separation parameter.

C. Adamo, Á. Pérez‐Jiménez, J. Sancho‐García, 2020, The Journal of chemical physics.

First hyperpolarizability of polymethineimine with long-range corrected functionals.

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

DIRECT CATALYTIC EFFECT AND FINE MODULATION OF SOLVENT IN THE KETO-ENOL ISOMERIZATION OF AMIDES

V. Barone, C. Adamo, C. Minichino, 1995 .

Modeling photonastic materials: a first computational study.

C. Adamo, C. Lemarchand, A. Perrier, 2020, Journal of chemical theory and computation.

Absorption and emission spectra of 1,8-naphthalimide fluorophores: A PCM-TD-DFT investigation

I. Ciofini, C. Adamo, D. Jacquemin, 2010 .

Probing the performances of HISS functionals for the description of excited states of molecular systems

I. Ciofini, C. Adamo, D. Jacquemin, 2013, Theoretical Chemistry Accounts.

Charge transfer excitations in TDDFT: A ghost‐hunter index

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

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.

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..

Is the Tamm-Dancoff Approximation Reliable for the Calculation of Absorption and Fluorescence Band Shapes?

Adèle D. Laurent, C. Adamo, D. Jacquemin, 2013, Journal of chemical theory and computation.

What is the "best" atomic charge model to describe through-space charge-transfer excitations?

I. Ciofini, C. Adamo, T. Le Bahers, 2012, Physical chemistry chemical physics : PCCP.

Electronic Excitations in Solution: The Interplay between State Specific Approaches and a Time-Dependent Density Functional Theory Description.

C. Adamo, B. Mennucci, D. Jacquemin, 2015, Journal of chemical theory and computation.

Modeling the photosensitizing properties of thiolate-protected gold nanoclusters.

C. Adamo, A. Perrier, C. Azarias, 2016, Physical chemistry chemical physics : PCCP.

In silico assessment of the HPLC-UV response coefficients

I. Ciofini, C. Adamo, T. L. Bahers, 2014 .

The nature of vertical excited states of dyes containing metals for DSSC applications: insights from TD-DFT and density based indexes.

I. Ciofini, C. Adamo, T. Le Bahers, 2014, Physical chemistry chemical physics : PCCP.

New range-separated hybrids based on the TCA density functional

C. Adamo, P. Cortona, J. Hermet, 2012 .

Assessment of the ωB97 family for excited-state calculations

I. Ciofini, C. Adamo, D. Jacquemin, 2011 .

Assessing the performances of some recently proposed density functionals for the description of bond dissociations involving organic radicals

C. Adamo, P. Cortona, Vincent Tognetti, 2010 .

Density-functional calculations for large systems: Can GGA functionals Be competitive with hybrid functionals?

C. Adamo, P. Cortona, Vincent Tognetti, 2010, Interdisciplinary Sciences: Computational Life Sciences.

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..

The geometries, absorption and fluorescence wavelengths of solvated fluorescent coumarins: A CIS and TD-DFT comparative study

C. Adamo, M. Frisch, X. Assfeld, 2007 .

Is There Still Room for Parameter Free Double Hybrids? Performances of PBE0-DH and B2PLYP over Extended Benchmark Sets.

I. Ciofini, C. Adamo, J. Sancho‐García, 2013, Journal of chemical theory and computation.

Theoretical Investigation of Hole Transporter Materials for Energy Devices

I. Ciofini, C. Adamo, G. Lattanzi, 2015 .

Molecular Modeling as a Complementary Approach of Experimental Evaluation of Incompatibilities of Ammonium Nitrate

P. Rotureau, G. Fayet, C. Adamo, 2016 .

Dioxygenation of metal(II)‐cysteinato complexes in CDO biomimetic models: Can ruthenium and osmium reach iron performances?

I. Ciofini, C. Adamo, S. Tommaso, 2018 .

Predicting proton transfer barriers with density functional methods

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

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

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

Density Functional Study of Diborane, Dialane, and Digallane

C. Adamo, V. Barone, L. Orlandini, 1994 .

Effects of Anthryl Groups on the Charge Transport and Photovoltaic Properties of Small Triarylamine‐Based Donor‐Acceptor Molecules: A Joint Experimental and Theoretical Study

C. Adamo, J. Roncali, S. Jungsuttiwong, 2017 .

Electronic spectrum of 2-pyridone+: Ab initio and time-dependent density functional calculations

I. Ciofini, C. Adamo, M. Hochlaf, 2010 .

Assessing modern GGA functionals for solids

C. Adamo, P. Cortona, É. Brémond, 2013, Journal of Molecular Modeling.

Theoretical approaches for predicting the color of rigid dyes in solution

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

Photophysical properties of 8-hydroxyquinoline-5-sulfonic acid as a function of the pH: a TD-DFT investigation.

I. Ciofini, C. Adamo, T. Le Bahers, 2010, Journal of Physical Chemistry A.

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..

Theoretical study of the decomposition reactions in substituted nitrobenzenes.

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

Defect Formation and Diffusion on the (001) Surface of LiKCO3 for Fuel Cell Applications: Insight from Hybrid DFT

C. Adamo, M. Cassir, A. Ringuedé, 2016 .

A theoretical study of the decomposition mechanisms in substituted o-nitrotoluenes.

P. Rotureau, G. Fayet, C. Adamo, 2009, The journal of physical chemistry. A.

Aggregation Effects on Pigment Coatings: Pigment Red 179 as a Case Study

I. Ciofini, C. Adamo, L. Contiero, 2019, ACS omega.

Revealing the properties of the cubic ZrO2 (111) surface by periodic DFT calculations: reducibility and stabilization through doping with aliovalent Y2O3

C. Adamo, M. Cassir, A. Ringuedé, 2015 .

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.

Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules.

C. Adamo, Á. Pérez‐Jiménez, J. Sancho‐García, 2016, Journal of chemical theory and computation.

Systematic Improvement of Density Functionals through Parameter-Free Hybridization Schemes.

C. Adamo, Á. Pérez‐Jiménez, J. Sancho‐García, 2015, The journal of physical chemistry letters.

The Universal Behavior of Parameter-Free Hybrid and Double-Hybrid Models

C. Adamo, J. Carlos, Á. Pérez‐Jiménez, 2015 .

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

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

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

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

Mixed lithium-sodium (LiNaCO3) and lithium-potassium (LiKCO3) carbonates for low temperature electrochemical applications: Structure, electronic properties and surface reconstruction from ab-initio calculations

C. Adamo, M. Cassir, A. Ringuedé, 2016 .

A combined Monte Carlo/DFT approach to simulate UV‐vis spectra of molecules and aggregates: Merocyanine dyes as a case study

I. Ciofini, C. Adamo, U. Raucci, 2021, 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..

Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study.

I. Ciofini, C. Adamo, M. Frisch, 2014, Journal of chemical theory and computation.

Communications: Making density functional theory and the quantum theory of atoms in molecules converse: a local approach.

C. Adamo, Vincent Tognetti, L. Joubert, 2010, The Journal of chemical physics.

Quantifying electron delocalization in orthogonal channels: Theoretical investigation of σ and π aromaticity in [C6I6]2+ and [C6Cl6]2+

I. Ciofini, C. Adamo, P. Lainé, 2007 .

Theoretical Exploration of Type I/Type II Dual Photoreactivity of Promising Ru(II) Dyads for PDT Approach.

C. Adamo, N. Russo, J. Pirillo, 2016, Inorganic chemistry.

Beyond Chemical Accuracy for Alkane Thermochemistry: The DHthermo Approach.

C. Adamo, J. Sancho‐García, É. Brémond, 2021, The Journal of organic chemistry.

Mechanistic Insights into CN Coupling Catalyzed by 1,3‐Diketonate‐Ligated Copper: Unprecedented Activation of Aryl Iodide

I. Ciofini, C. Adamo, G. Lefèvre, 2011 .

SOLVENT EFFECTS ON THE CONFORMATIONAL BEHAVIOR OF MODEL PEPTIDES. A COMPARISON BETWEEN DIFFERENT CONTINUUM MODELS

V. Barone, C. Adamo, V. Dillet, 1996 .

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

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

Absorption Spectra of Recently Synthesised Organic Dyes: A TD-DFT Study

C. Adamo, Julien Preat, D. Jacquemin, 2010 .

Basis set and functional effects on excited-state properties: Three bicyclic chromogens as working examples

C. Adamo, D. Jacquemin, 2012 .

Impact of Vibronic Couplings on Perceived Colors: Two Anthraquinones as a Working Example.

I. Ciofini, C. Adamo, D. Jacquemin, 2012, The journal of physical chemistry letters.

Application of recent double-hybrid density functionals to low-lying singlet-singlet excitation energies of large organic compounds.

C. Adamo, J. Sancho‐García, P. Trouillas, 2013, The Journal of chemical physics.

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 characterization of covalency in rare earth complexes through their absorption electronic properties: f-f transitions.

C. Adamo, P. Maldivi, A. Borel, 2006, Inorganic chemistry.

Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory

I. Ciofini, C. Adamo, F. Odobel, 2012 .

On the Interplay between Molecular Packing and Optical Response in Thin Films for Organic Photovoltaics

I. Ciofini, C. Adamo, G. Lattanzi, 2021, The Journal of Physical Chemistry C.

Optical properties of the dibenzothiazolylphenol molecular crystals through ONIOM calculations: the effect of the electrostatic embedding scheme

I. Ciofini, C. Adamo, D. Presti, 2016, Theoretical Chemistry Accounts.

Communication: one third: a new recipe for the PBE0 paradigm.

C. Adamo, P. Cortona, É. Brémond, 2013, The Journal of chemical physics.

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

Olivier Baudouin, Carlo Adamo, Christophe Coquelet, 2021 .

Equilibrium solvent effect in the framework of density functional theory. Application to the study of the thermodynamics of some organic and inorganic tautomeric equilibria

C. Adamo, F. Lelj, 1994 .

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.

Conduction Mechanisms in Oxide–Carbonate Electrolytes for SOFC: Highlighting the Role of the Interface from First-Principles Modeling

C. Adamo, M. Cassir, A. Ringuedé, 2018 .

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..

Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists.

I. Ciofini, C. Adamo, J. Sancho‐García, 2016, Accounts of chemical research.

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.

Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine

I. Ciofini, C. Adamo, N. Rega, 2020, The journal of physical chemistry letters.

Spectroscopic properties of porphyrin-like photosensitizers: insights from theory.

C. Adamo, N. Russo, L. Petit, 2006, The journal of physical chemistry. B.

PROTON-TRANSFER IN SMALL MODEL SYSTEMS - A DENSITY-FUNCTIONAL STUDY

V. Barone, C. Adamo, L. Orlandini, 1995 .

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

Vincenzo Barone, Carlo Adamo, Maurizio Cossi, 1997 .

Surface-dependent oxidation of H2 on CeO2 surfaces

C. Adamo, M. Cassir, G. Bonura, 2013 .

Organic compounds for solid state luminescence enhancement/aggregation induced emission: a theoretical perspective.

I. Ciofini, C. Adamo, F. Labat, 2023, Physical chemistry chemical physics : PCCP.

Exploring the metric of excited state proton transfer reactions.

I. Ciofini, C. Adamo, P. Netti, 2013, The journal of physical chemistry. B.

Molecular dynamics simulations of a lithium/sodium carbonate mixture

C. Adamo, F. Labat, A. Ottochian, 2016, Journal of Molecular Modeling.

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..

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

Patricia Rotureau, Guillaume Fayet, Vinca Prana, 2013 .

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

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

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 .

Fluorescence of 1,8-naphthalimide: A PCM-TD-DFT investigation

I. Ciofini, C. Adamo, M. Frisch, 2007 .

Non-radiative decay paths in rhodamines: new theoretical insights.

I. Ciofini, C. Adamo, P. Netti, 2014, Physical chemistry chemical physics : PCCP.

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..

Proton transfer in excited electronic states: environmental effects on the tautomerization of 2-pyridone

V. Barone, C. Adamo, 1994 .

Describing excited state intramolecular proton transfer in dual emissive systems: a density functional theory based analysis.

I. Ciofini, C. Adamo, L. Wilbraham, 2015, The journal of physical chemistry. B.

Barrier Heights for Diels-Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules.

Benjamin G. Janesko, I. Ciofini, C. Adamo, 2023, The journal of physical chemistry letters.

CONFORMATIONAL BEHAVIOR AND MAGNETIC-PROPERTIES OF ORGANIC RADICALS DERIVED FROM AMINO-ACID-RESIDUES - THE DIPEPTIDE ANALOG OF GLYCINE RADICAL

V. Barone, C. Adamo, M. Fontecave, 1995 .

The Oxidation of Thiols by Cobalt N4-Complexes: a Correlation between Theory and Experiments

C. Adamo, S. Griveau, F. Bedioui, 2001 .

Double Hybrids and Noncovalent Interactions: How Far Can We Go?

C. Adamo, J. Sancho‐García, É. Brémond, 2022, The journal of physical chemistry. A.

Investigating the role of the π-bridge characteristics in donor–π-spacer–acceptor type dyes for solar cell application: a theoretical study

C. Adamo, F. Labat, Kunpeng Guo, 2016, Theoretical Chemistry Accounts.

Spectral properties of self-assembled squaraine-tetralactam: a theoretical assessment.

Adèle D. Laurent, C. Adamo, X. Assfeld, 2009, Physical chemistry chemical physics : PCCP.

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.

Range-separated hybrid density functionals made simple.

C. Adamo, Á. Pérez‐Jiménez, J. Sancho‐García, 2019, The Journal of chemical physics.

The diene isomerization energies dataset: A difficult test for double-hybrid density functionals?

C. Adamo, Á. Pérez‐Jiménez, J. Sancho‐García, 2015, The Journal of chemical physics.

Structure of genipin in solution: a combined experimental and theoretical study

C. Adamo, F. Leroy, S. Tommaso, 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..

Oxidation of Ethylbenzene to Acetophenone with N-Doped Graphene: Insight from Theory

C. Adamo, N. Russo, E. Sicilia, 2014 .

Environmental effects on electronic absorption spectra using DFT: An organic and positively charged fused polycyclic chromophore as a case study

I. Ciofini, C. Adamo, M. Frisch, 2009 .

Environment effects on the oxidation of thiols: cobalt phthalocyanine as a test case

I. Ciofini, C. Adamo, J. Zagal, 2003 .

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

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

Comparative Static and Dynamic Study of a Prototype SN2 Reaction.

V. Barone, C. Adamo, Michele Pavone, 2006, Journal of chemical theory and computation.

Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in transition-metal complexes.

I. Ciofini, C. Adamo, L. Wilbraham, 2018, The Journal of chemical physics.

Mapping the many-electron generalised spin-exchange Hamiltonian to accurate post-HF calculations

V. Barone, I. Ciofini, C. Adamo, 2005 .

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..

Evaluating push-pull dye efficiency using TD-DFT and charge transfer indices.

I. Ciofini, C. Adamo, Gregorio García, 2013, Physical chemistry chemical physics : PCCP.

sp-hybridized carbon allotrope molecular structures: An ongoing challenge for density-functional approximations.

C. Adamo, Á. Pérez‐Jiménez, J. Sancho‐García, 2019, The Journal of chemical physics.

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.

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

Carlo Adamo, Ilaria Ciofini, Frédéric Labat, 2012 .

A density functional theory study of uranium(VI) nitrate monoamide complexes.

C. Adamo, G. Cote, A. Chagnes, 2011, Physical chemistry chemical physics : PCCP.

Effect of Polymer Composition on the Optical Properties of a New Aggregation-Induced Emission Fluorophore: A Combined Experimental and Computational Approach

I. Ciofini, C. Adamo, F. Picchioni, 2023, Polymers.

Red‐emitting tetraphenylethylene derivative with aggregation‐induced enhanced emission for luminescent solar concentrators: A combined experimental and density functional theory study

I. Ciofini, C. Adamo, A. Pucci, 2022, Aggregate.

Aggregation-Induced Emission: a challenge for computational chemistry. The example of TPA-BMO.

C. Adamo, C. Lemarchand, A. Perrier, 2021, Chemphyschem : a European journal of chemical physics and physical chemistry.

Excited-State Proton Transfer and Intramolecular Charge Transfer in 1,3-Diketone Molecules.

I. Ciofini, C. Adamo, N. Rega, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

Modeling composite electrolytes for low-temperature solid oxide fuel cell application: structural, vibrational and electronic features of carbonate–oxide interfaces

C. Adamo, M. Cassir, A. Ringuedé, 2016 .

Covalent vs electrostatic interactions in rare earth systems: a comparative study of U(III), U(IV), and U(V) and Nd(III) bonding properties by DFT and CAS-PT2 approaches.

B. Roos, C. Adamo, V. Vetere, 2009, Journal of Physical Chemistry A.

The Contribution of Theoretical Chemistry to the Drug Design in Photodynamic Therapy

C. Adamo, N. Russo, E. Sicilia, 2011 .

A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes.

P. Rotureau, G. Fayet, C. Adamo, 2015, Chemical reviews.

Electronic Excitations in Solution: The Interplay between State Specific Approaches and a Time-Dependent Density Functional Theory Description.

C. Adamo, B. Mennucci, D. Jacquemin, 2015, Journal of chemical theory and computation.

Theoretical insights on the electronic properties of eosin Y, an organic dye for photovoltaic applications.

C. Adamo, D. Lincot, F. Labat, 2008, The journal of physical chemistry. A.

A first combined electrochemical and modelling strategy on composite carbonate/oxide electrolytes for hybrid fuel cells

C. Adamo, M. Cassir, A. Ringuedé, 2016 .

Dye chemistry with time-dependent density functional theory.

Adèle D. Laurent, C. Adamo, D. Jacquemin, 2014, Physical chemistry chemical physics : PCCP.

Toward a combined DFT/QTAIM description of agostic bonds: the critical case of a Nb(III) complex.

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

Single-step versus stepwise two-electron reduction of polyarylpyridiniums: insights from the steric switching of redox potential compression.

I. Ciofini, C. Adamo, C. Perruchot, 2012, Journal of the American Chemical Society.

Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals.

C. Adamo, Aurélien Planchat, D. Jacquemin, 2014, Journal of chemical theory and computation.

Molecular dynamics study of the coordination sphere of trivalent lanthanum in a highly concentrated LiCl aqueous solution: a combined classical and ab initio approach.

C. Adamo, P. Maldivi, R. Vuilleumier, 2008, The journal of physical chemistry. B.

Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments.

C. Adamo, B. Mennucci, D. Jacquemin, 2011, Physical chemistry chemical physics : PCCP.

Predicting explosibility properties of chemicals from quantitative structure‐property relationships

Patricia Rotureau, Guillaume Fayet, Carlo Adamo, 2009 .

A theoretical study of the bonding in trivalent americium complexes

B. Roos, C. Adamo, V. Vetere, 2004 .

Bridging the gap between the topological and orbital description of hydrogen bonding: the case of the formic acid dimer and its sulfur derivatives.

C. Adamo, A. Toro‐Labbé, J. Zagal, 2006, The journal of physical chemistry. A.

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

I. Ciofini, C. Adamo, M. Frisch, 2009, Journal of the American Chemical Society.

Theoretical analysis of the electronic properties of N3 derivatives.

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

Spectral properties of bipyridyl ligands by time-dependent density functional theory

I. Ciofini, C. Adamo, F. Labat, 2006 .

Interplay of intrinsic and environmental effects on the magnetic properties of free radicals issuing from H-atom addition to cytosine.

C. Adamo, J. Cadet, N. Rega, 2001, Journal of the American Chemical Society.