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Theoretical Design of Open-Shell Singlet Molecular Systems for Nonlinear Optics

The journal of physical chemistry letters, 2015-08, Vol.6 (16), p.3236-3256

2015

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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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Three-Dimensional Rotational Averaging Using Irreducible Sets of Linearly Independent Fundamental Isotropic Cartesian Tensors: A Computational Approach

Journal of chemical theory and computation, 2023-11, Vol.19 (21), p.7801-7815

2023

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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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Salicylideneaniline-Based Covalent Organic Frameworks: A New Family of Multistate Second-Order Nonlinear Optical Switches

Journal of physical chemistry. C, 2020-11, Vol.124 (44), p.24451-24459

2020

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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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Simulating Vibronic Spectra by Direct Application of Doktorov Formulas on a Superconducting Quantum Simulator

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-05, Vol.128 (21), p.4369-4377

2024

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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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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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Fingerprint of Aromaticity and Molecular Topology on the Photophysical Properties of Octaphyrins

Journal of physical chemistry. C, 2019-03, Vol.123 (12), p.7318-7335

2019

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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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Polymorphic and Isomorphic Cocrystals of a N‑Salicylidene-3-aminopyridine with Dicarboxylic Acids: Tuning of Solid-State Photo- and Thermochromism

Journal of physical chemistry. C, 2016-05, Vol.120 (18), p.10001-10008

2016

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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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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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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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Nonlinear Optical Contrast in Azobenzene-Based Self-Assembled Monolayers

Chemistry of materials, 2019-09, Vol.31 (17), p.6759-6769

2019

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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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All-Atom Quantum Mechanical Calculation of the Second-Harmonic Generation of Fluorescent Proteins

The journal of physical chemistry letters, 2021-10, Vol.12 (39), p.9684-9690

2021

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Second-Order Nonlinear Optical Susceptibilities of Metal–Organic Frameworks Using a Combined Local Field Theory/Charge Embedding Electrostatic Scheme

Journal of physical chemistry. C, 2016-03, Vol.120 (12), p.6741-6749

2016

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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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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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Theoretical Design of Open-Shell Singlet Molecular Systems for Nonlinear Optics

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

Three-Dimensional Rotational Averaging Using Irreducible Sets of Linearly Independent Fundamental Isotropic Cartesian Tensors: A Computational Approach

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

Salicylideneaniline-Based Covalent Organic Frameworks: A New Family of Multistate Second-Order Nonlinear Optical Switches

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

Simulating Vibronic Spectra by Direct Application of Doktorov Formulas on a Superconducting Quantum Simulator

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

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

Fingerprint of Aromaticity and Molecular Topology on the Photophysical Properties of Octaphyrins

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

Polymorphic and Isomorphic Cocrystals of a N‑Salicylidene-3-aminopyridine with Dicarboxylic Acids: Tuning of Solid-State Photo- and Thermochromism

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

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

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

Nonlinear Optical Contrast in Azobenzene-Based Self-Assembled Monolayers

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

All-Atom Quantum Mechanical Calculation of the Second-Harmonic Generation of Fluorescent Proteins

Second-Order Nonlinear Optical Susceptibilities of Metal–Organic Frameworks Using a Combined Local Field Theory/Charge Embedding Electrostatic Scheme

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

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

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