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Earth Mover’s Charge Transfer Distance: A General and Robust Approach for Describing Excited State Locality

Journal of chemical theory and computation, 2024-04, Vol.20 (7), p.2751-2760

2024

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Unraveling the Symmetry Effects on the Second-Order Nonlinear Optical Responses of Molecular Switches: The Case of Ruthenium Complexes

Inorganic chemistry, 2022-01, Vol.61 (4), p.1928-1940

2022

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9‑Phosphatriptycene Derivatives: From Their Weak Basicity to Their Application in Frustrated Lewis Pair Chemistry

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-05, Vol.126 (18), p.2794-2801

2022

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Second-Order Nonlinear Optical Properties of an Amphiphilic Dye Embedded in a Lipid Bilayer. A Combined Molecular Dynamics–Quantum Chemistry Study

The journal of physical chemistry. B, 2020-03, Vol.124 (11), p.2101-2109

2020

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Unravelling the Effects of Cholesterol on the Second-Order Nonlinear Optical Responses of Di-8-ANEPPS Dye Embedded in Phosphatidylcholine Lipid Bilayers

The journal of physical chemistry. B, 2021-09, Vol.125 (36), p.10195-10212

2021

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Influence of the Nature of the Lipid Building Blocks on the Second-Order Nonlinear Optical Responses of an Embedded Di-8-ANEPPS Probe

The journal of physical chemistry. B, 2023-01, Vol.127 (2), p.528-541

2023

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Third-Order Nonlinear Optical Properties of Asymmetric Non-Alternant Open-Shell Condensed-Ring Hydrocarbons: Effects of Diradical Character, Asymmetricity, and Exchange Interaction

Journal of physical chemistry. C, 2016-01, Vol.120 (2), p.1193-1207

2016

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Investigation of the Electronic Excited-State Equilibrium Geometries of Three Molecules Undergoing ESIPT: A RI-CC2 and TDDFT Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-02, Vol.122 (4), p.972-984

2018

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TDDFT Investigation of the Raman and Resonant Raman Spectra of Fluorescent Protein Chromophore Models

The journal of physical chemistry. B, 2022-05, Vol.126 (18), p.3414-3424

2022

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Evaluation of the Linear and Second-Order NLO Properties of Molecular Crystals within the Local Field Theory: Electron Correlation Effects, Choice of XC Functional, ZPVA Contributions, and Impact of the Geometry in the Case of 2‑Methyl-4-nitroaniline

Journal of chemical theory and computation, 2014-05, Vol.10 (5), p.2114-2124

2014

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Theoretical Assessment of the Second-Order Nonlinear Optical Responses of Lindqvist-Type Organoimido Polyoxometalates

Inorganic chemistry, 2019-08, Vol.58 (16), p.11210-11219

2019

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Dynamic Structural Effects on the Second-Harmonic Generation of Tryptophane-Rich Peptides and Gramicidin A

The journal of physical chemistry. B, 2020-04, Vol.124 (13), p.2568-2578

2020

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Combining Benzazolo-Oxazolidine Twins toward Multi-state Nonlinear Optical Switches

The journal of physical chemistry. B, 2021-04, Vol.125 (15), p.3918-3931

2021

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Linear and second-order nonlinear optical properties of ionic organic crystals

The Journal of chemical physics, 2014-09, Vol.141 (10), p.104109-104109

2014

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ONIOM Investigation of the Second-Order Nonlinear Optical Responses of Fluorescent Proteins

The journal of physical chemistry. B, 2018-05, Vol.122 (19), p.4993-5005

2018

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Are Fully Conjugated Expanded Indenofluorenes Analogues and Diindeno[n]thiophene Derivatives Diradicals? A Simplified (Spin-Flip) Time-Dependent Density Functional Theory [(SF-)sTD-DFT] Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-11, Vol.123 (45), p.9828-9839

2019

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Coupled cluster evaluation of the second and third harmonic scattering responses of small molecules

Theoretical chemistry accounts, 2018-04, Vol.137 (4), p.1-11, Article 50

2018

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Second Harmonic Generation Responses of Ion Pairs Forming Dimeric Aggregates

The journal of physical chemistry. B, 2021-04, Vol.125 (13), p.3386-3397

2021

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Predicting Keto–Enol Equilibrium from Combining UV/Visible Absorption Spectroscopy with Quantum Chemical Calculations of Vibronic Structures for Many Excited States. A Case Study on Salicylideneanilines

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-06, Vol.122 (24), p.5370-5374

2018

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Resonance Raman Scattering of Rhodamine 6G as Calculated by Time-Dependent Density Functional Theory: Vibronic and Solvent Effects

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-04, Vol.112 (14), p.3215-3223

2008

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Density Functional Theory Investigation of the Binding of ThioTEPA to Purine Bases: Thermodynamics and Bond Evolution Theory Analysis

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-05, Vol.124 (20), p.4068-4080

2020

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Explicit versus Implicit Solvation Effects on the First Hyperpolarizability of an Organic Biphotochrome

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-05, Vol.119 (21), p.5496-5503

2015

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Diradical and Ionic Characters of Open-Shell Singlet Molecular Systems

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-02, Vol.121 (4), p.861-873

2017

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DFT Investigation of the Diastereoselectivity of the MX2 and MX3 Lewis-Acid-Catalyzed Mukaiyama Aldol Reaction between C,O,O-Tris(trimethylsilyl)ketene Acetal and Aldehydes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-03, Vol.122 (8), p.1938-1947

2018

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Evaluation of the molecular static and dynamic first hyperpolarizabilities

International journal of quantum chemistry, 2014-07, Vol.114 (14), p.900-910

2014

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Earth Mover’s Charge Transfer Distance: A General and Robust Approach for Describing Excited State Locality

Unraveling the Symmetry Effects on the Second-Order Nonlinear Optical Responses of Molecular Switches: The Case of Ruthenium Complexes

9‑Phosphatriptycene Derivatives: From Their Weak Basicity to Their Application in Frustrated Lewis Pair Chemistry

Second-Order Nonlinear Optical Properties of an Amphiphilic Dye Embedded in a Lipid Bilayer. A Combined Molecular Dynamics–Quantum Chemistry Study

Unravelling the Effects of Cholesterol on the Second-Order Nonlinear Optical Responses of Di-8-ANEPPS Dye Embedded in Phosphatidylcholine Lipid Bilayers

Influence of the Nature of the Lipid Building Blocks on the Second-Order Nonlinear Optical Responses of an Embedded Di-8-ANEPPS Probe

Third-Order Nonlinear Optical Properties of Asymmetric Non-Alternant Open-Shell Condensed-Ring Hydrocarbons: Effects of Diradical Character, Asymmetricity, and Exchange Interaction

Investigation of the Electronic Excited-State Equilibrium Geometries of Three Molecules Undergoing ESIPT: A RI-CC2 and TDDFT Study

TDDFT Investigation of the Raman and Resonant Raman Spectra of Fluorescent Protein Chromophore Models

Evaluation of the Linear and Second-Order NLO Properties of Molecular Crystals within the Local Field Theory: Electron Correlation Effects, Choice of XC Functional, ZPVA Contributions, and Impact of the Geometry in the Case of 2‑Methyl-4-nitroaniline

Theoretical Assessment of the Second-Order Nonlinear Optical Responses of Lindqvist-Type Organoimido Polyoxometalates

Dynamic Structural Effects on the Second-Harmonic Generation of Tryptophane-Rich Peptides and Gramicidin A

Combining Benzazolo-Oxazolidine Twins toward Multi-state Nonlinear Optical Switches

Linear and second-order nonlinear optical properties of ionic organic crystals

ONIOM Investigation of the Second-Order Nonlinear Optical Responses of Fluorescent Proteins

Are Fully Conjugated Expanded Indenofluorenes Analogues and Diindeno[n]thiophene Derivatives Diradicals? A Simplified (Spin-Flip) Time-Dependent Density Functional Theory [(SF-)sTD-DFT] Study

Coupled cluster evaluation of the second and third harmonic scattering responses of small molecules

Second Harmonic Generation Responses of Ion Pairs Forming Dimeric Aggregates

Predicting Keto–Enol Equilibrium from Combining UV/Visible Absorption Spectroscopy with Quantum Chemical Calculations of Vibronic Structures for Many Excited States. A Case Study on Salicylideneanilines

Resonance Raman Scattering of Rhodamine 6G as Calculated by Time-Dependent Density Functional Theory: Vibronic and Solvent Effects

Density Functional Theory Investigation of the Binding of ThioTEPA to Purine Bases: Thermodynamics and Bond Evolution Theory Analysis

Explicit versus Implicit Solvation Effects on the First Hyperpolarizability of an Organic Biphotochrome

Diradical and Ionic Characters of Open-Shell Singlet Molecular Systems

DFT Investigation of the Diastereoselectivity of the MX2 and MX3 Lewis-Acid-Catalyzed Mukaiyama Aldol Reaction between C,O,O-Tris(trimethylsilyl)ketene Acetal and Aldehydes

Evaluation of the molecular static and dynamic first hyperpolarizabilities

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