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List of works by Carlo Adamo

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

scientific article

A Qualitative Index of Spatial Extent in Charge-Transfer Excitations

scientific article published on 13 July 2011

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

scientific article published on 01 May 2006

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

scientific article

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

scientific article published on 21 October 2014

A comprehensive theoretical view of the bonding in actinide molecular complexes

scientific article published on 01 February 2006

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

article

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

scientific article published on 01 January 2008

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

scientific article published in September 2006

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

scientific article published on 01 June 2005

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

scientific article published in December 2009

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

scientific article published on July 2008

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

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

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

Absorption spectra of recently synthesised organic dyes: A TD-DFT study

article

Accuracy of TD-DFT Geometries: A Fresh Look

scientific article published on 22 June 2018

Accurate Evaluation of Valence and Low-Lying Rydberg States with Standard Time-Dependent Density Functional Theory

scientific article published on 02 June 2007

Accurate simulation of optical properties in dyes

scientific article published on February 2009

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

scientific article published on 01 December 2018

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

scientific article

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

scientific article published on 01 October 2013

Assessing modern GGA functionals for solids ⬇️

scientific article published on November 8, 2012

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

scientific article published on May 2010

Assessment of long-range corrected functionals performance for n→π* transitions in organic dyes

article

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

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

scientific article

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

Assessment of the ωB97 family for excited-state calculations

article published in 2010

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

scientific article published on 22 December 2017

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

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

scientific article published in September 2014

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

scientific article

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

scientific article published on 29 December 2010

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

scientific article published on 01 April 2006

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

scientific article published in April 2004

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

scientific article published on 23 May 2012

Charge transfer excitations in TDDFT: A ghost-hunter index

scientific article published in August 2017

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

scientific article published on 18 June 2012

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

scientific article published on 26 August 2013

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

scientific article published on 16 May 2013

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)]

scientific article published on 01 March 2006

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

scientific article published on 01 July 2018

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

article by Sylvain Chabbal et al published 21 October 2010 in Journal of Chemical Physics

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

scientific article published in January 2018

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

scientific article published on 01 July 2014

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

scientific article published on 01 January 2013

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

scientific article published on 01 September 2011

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

scientific article published on 01 June 2010

Comparative Static and Dynamic Study of a Prototype SN2 Reaction

scientific article published on 4 August 2006

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

scientific article published on 01 May 2003

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.

scientific article published in May 2017

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

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

scientific article published on 12 November 2015

Computational Molecular Electronic Spectroscopy with TD-DFT

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

scientific article published on November 2010

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

scientific article published on 29 March 2013

Conformationally Gated Photoinduced Processes within Photosensitizer−Acceptor Dyads Based on Osmium(II) Complexes with Triarylpyridinio-Functionalized Terpyridyl Ligands: Insights from Theoretical Analysis

scientific article published on 01 July 2006

Controlled Tautomeric Switching in Azonaphthols Tuned by Substituents on the Phenyl Ring

scientific article published on 8 December 2014

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

article

Corrigendum: Synergistic Effects of Metals in a Promising RuII -PtII Assembly for a Combined Anticancer Approach: Theoretical Exploration of the Photophysical Properties

scientific article published on 18 October 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

scientific article published on 01 December 2009

Cover Image

scientific article published on 21 April 2021

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

scientific article published on 29 August 2012

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

scientific article

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

scientific article published on 01 April 2007

Density-functional calculations for large systems: can GGA functionals be competitive with hybrid functionals?

scientific article published in May 2010

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

scientific article published on 01 October 2005

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

scientific article

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

scientific article published on 22 June 2016

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

scientific article published on 10 April 2017

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

scientific article published on 12 April 2017

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

scientific article published on 21 December 2010

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

scientific article published on July 23, 2012

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

scientific article published on 15 February 2013

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

scholarly article in RSC Advances, vol. 4 no. 107, 2014

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

scientific article published on 19 February 2020

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

scientific article published on 12 November 2019

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

scientific article published on September 2013

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

scientific article published on 01 May 2012

Dye chemistry with time-dependent density functional theory

scientific article published in July 2014

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

scientific article published on 01 September 2005

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

scientific article published on 01 March 2014

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

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

scientific article published on 27 December 2021

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

scientific article published on 6 November 2015

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

scientific article

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

article

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

scientific article published on 11 April 2013

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

scientific article published on 11 January 2016

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

scientific article published on August 31, 2011

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

scientific article published on 13 November 2009

Exploring the metric of excited state proton transfer reactions

scientific article published on 5 December 2013

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

scientific article published on 11 August 2009

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

article

Fast and Reliable Theoretical Determination of pKa* for Photoacids

First Principles Modeling of Eosin-Loaded ZnO Films: A Step toward the Understanding of Dye-Sensitized Solar Cell Performances

scientific article published on 01 October 2009

First hyperpolarizability of polymethineimine with long-range corrected functionals

article by Denis Jacquemin et al published 21 May 2007 in Journal of Chemical Physics

First-Principles Modeling of Dye-Sensitized Solar Cells: Challenges and Perspectives

scientific article published on 12 April 2012

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

article

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

scientific article published on 07 February 2022

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

article

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

scientific article published on 10 January 2018

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

scientific article published on 01 April 2010

IR fingerprints of U(VI) nitrate monoamides complexes: a joint experimental and theoretical study.

scientific article published on October 2010

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

scientific article published on 30 January 2012

In SilicoPrediction of Catalytic Oligomerization Degrees

Interaction of osmium(ii) redox probes with DNA: insights from theory.

scientific article published on 24 October 2016

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

scientific article published in May 2014

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

scientific article published in July 2001

Intramolecular Spin Alignment in Photomagnetic Molecular Devices: A Theoretical Study

scientific article published on 01 January 2007

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

scientific article published on 12 January 2015

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

scientific article published on 12 July 2013

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

scientific article published on 9 September 2013

Localized excited charge carriers generate ultrafast inhomogeneous strain in the multiferroic BiFeO3.

scientific article published on 3 March 2014

Mechanism of the Palladium-Catalyzed Homocoupling of Arylboronic Acids: Key Involvement of a Palladium Peroxo Complex

scientific article published in 2006

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

scientific article published on 12 September 2017

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

scientific article published on 18 March 2013

Modeling Proton Transfer in Imidazole-like Dimers: A Density Functional Theory Study

scientific article published on 07 March 2011

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

scientific article published on 01 July 2009

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

scientific article published on 5 January 2016

Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine

scientific article published on 03 November 2020

Modeling the photosensitizing properties of thiolate-protected gold nanoclusters.

scientific article published on 24 February 2016

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

scholarly article by Denis Jacquemin et al published August 2008 in Computational and Theoretical Chemistry

Molecular dynamics simulations of a lithium/sodium carbonate mixture.

scientific article

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

scientific article published on 01 August 2008

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

scientific article published in July 2015

Non-radiative decay paths in rhodamines: new theoretical insights

scientific article published on 27 August 2014

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

scientific article published on 5 August 2016

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

scientific article published on 01 May 1999

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

scientific article published on 18 June 2013

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

scientific article published on 26 May 2010

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

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

scientific article published on 2 December 2010

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

scientific article published on 23 June 2009

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

scientific article published on 30 August 2012

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

scientific article published on 01 May 2017

Pd-Catalyzed Homocoupling Reaction of Arylboronic Acid: Insights from Density Functional Theory†

scientific article published on 01 December 2008

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

scientific article published on 11 March 2014

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

scientific article published on 01 February 2004

Phosphorescent Binuclear Iridium Complexes Based on Terpyridine–Carboxylate: An Experimental and Theoretical Study

scientific article published on 10 August 2011

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

scientific article published in June 2005

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

scientific article published on 04 April 2013

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

scientific article published on 24 August 2018

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

scientific article

Predicting the Thermal Stability of Nitroaromatic Compounds Using Chemoinformatic Tools

scientific article published on 01 June 2011

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

scientific article published on 13 May 2014

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

scientific article published on 01 September 2005

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

scientific article

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

scientific article

Range-Separated Double-Hybrid Functional from Nonempirical Constraints

scientific article published on 12 July 2018

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

scientific article published on 01 June 2020

Range-separated hybrid density functionals made simple

scientific article published on 01 May 2019

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

scientific article published in January 2008

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

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

scientific article published in April 2008

Role of nonlocal exchange in molecular crystals: the case of two proton-ordered phases of ice

scientific article published on 03 May 2011

Seeking for parameter-free double-hybrid functionals: The PBE0-DH model ⬇️

scientific article published on July 14, 2011

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

scientific article published on 12 April 2019

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

scientific article published on 12 January 2009

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

scientific article published in February 2006

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

scientific article published on 4 October 2017

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

scientific article published on 01 December 2005

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

scientific article published on 01 February 2008

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

scientific article published on 28 August 2017

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

scientific article

Systematic Improvement of Density Functionals through Parameter-Free Hybridization Schemes

scientific article published on 28 August 2015

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

scientific article published on 22 June 2012

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

article

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

scientific article published on 23 May 2011

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

scientific article published on February 7, 2013

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

scientific article published on 01 June 2015

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

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

scientific article published on 01 July 2014

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

scientific article published on 18 October 2016

Theoretical Insights on O2and CO Adsorption on Neutral and Positively Charged Gold Clusters

scientific article published on 01 June 2006

Theoretical Investigation of Hole Transporter Materials for Energy Devices

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

Theoretical approaches for predicting the color of rigid dyes in solution

scientific article published on 10 March 2017

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

scientific article published on 01 July 2019

Theoretical insights on acceptor-donor dyads for organic photovoltaics

scientific article published on 24 November 2020

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

scientific article published on 17 July 2008

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

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

article

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

scientific article published on 01 November 2009

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

scientific article published on 01 July 2014

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

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

scientific article

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

scientific article published on 14 March 2012

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

scientific article

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

scientific article published on 16 March 2012

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

scientific article published on 01 December 2019

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