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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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Multimillion Atom Simulations of Di-8-ANEPPS Chromophores Embedded in a Model Plasma Membrane: Toward the Investigation of Realistic Dyed Cell Membranes

Journal of chemical information and modeling, 2024-01, Vol.64 (2), p.518-531

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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Design and Characterization of Molecular Nonlinear Optical Switches

Accounts of chemical research, 2013-11, Vol.46 (11), p.2656-2665

2013

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Predicting the Second-Order Nonlinear Optical Responses of Organic Materials: The Role of Dynamics

Accounts of chemical research, 2022-12, Vol.55 (24), p.3716-3726

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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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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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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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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Nonlinear Optical Molecular Switches as Selective Cation Sensors

Journal of the American Chemical Society, 2012-05, Vol.134 (19), p.8101-8103

2012

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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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Oxazines: A New Class of Second-Order Nonlinear Optical Switches

Journal of the American Chemical Society, 2016-04, Vol.138 (15), p.5052-5062

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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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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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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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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Second-Order Nonlinear Optical Properties of Multiaddressable Indolinooxazolidine Derivatives: Joint Computational and Hyper-Rayleigh Scattering Investigations

Journal of physical chemistry. C, 2017-01, Vol.121 (3), p.1851-1860

2017

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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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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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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

Multimillion Atom Simulations of Di-8-ANEPPS Chromophores Embedded in a Model Plasma Membrane: Toward the Investigation of Realistic Dyed Cell Membranes

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

Design and Characterization of Molecular Nonlinear Optical Switches

Predicting the Second-Order Nonlinear Optical Responses of Organic Materials: The Role of Dynamics

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

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

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

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

Nonlinear Optical Molecular Switches as Selective Cation Sensors

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

Oxazines: A New Class of Second-Order Nonlinear Optical Switches

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

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

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

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

Second-Order Nonlinear Optical Properties of Multiaddressable Indolinooxazolidine Derivatives: Joint Computational and Hyper-Rayleigh Scattering Investigations

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

Nonlinear Optical Contrast in Azobenzene-Based Self-Assembled Monolayers

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