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Lista de obras de Benoît Champagne

A joined theoretical-experimental investigation on the 1H and 13C NMR signatures of defects in poly(vinyl chloride).

artículo científico publicado en 2008

A joint theoretical-experimental investigation of the Faraday effect in benzene, toluene, and p-xylene

artículo científico publicado en 2006

A multistate pH-triggered nonlinear optical switch

artículo científico publicado en 2014

A three-step synthetic approach to asymmetrically functionalized 4H-cyclopenta[2,1-b:3,4-b']dithiophenes

artículo científico publicado en 2010

Acido- and phototriggered NLO properties enhancement.

artículo científico publicado en 2005

Acidoswitchable NLO-phores: benzimidazolo[2,3-b]oxazolidines

scientific article published on 01 June 2006

An analytical derivative procedure for the calculation of vibrational Raman optical activity spectra

artículo científico publicado en 2007

Analysis of Vibrational Raman Optical Activity Signatures of the (TG)Nand (GG)NConformations of Isotactic Polypropylene Chains in Terms of Localized Modes

article

Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. Application to the dynamic ZPVA correction

scientific article published on 01 November 2002

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

scientific article published on 05 November 2019

Aromaticity as a Guiding Concept for Spectroscopic Features and Nonlinear Optical Properties of Porphyrinoids

artículo científico publicado en 2018

Assessing long-range corrected functionals with physically-adjusted range-separated parameters for calculating the polarizability and the second hyperpolarizability of polydiacetylene and polybutatriene chains

artículo científico publicado en 2014

Assessment of DFT Exchange-Correlation Functionals for Evaluating the Multipolar Contributions to the Quadratic Nonlinear Optical Responses of Small Reference Molecules

artículo científico publicado en 2012

Assessment of time-dependent density functional schemes for computing the oscillator strengths of benzene, phenol, aniline, and fluorobenzene.

artículo científico publicado en 2007

Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell pi-conjugated systems

scientific article published on 01 March 2005

Beta sheets with a twist: the conformation of helical polyisocyanopeptides determined by using vibrational circular dichroism

artículo científico publicado en 2013

Challenging compounds for calculating hyperpolarizabilities: p-quinodimethane derivatives.

artículo científico publicado en 2013

Challenging compounds for calculating molecular second hyperpolarizabilities: the triplet state of the trimethylenemethane diradical and two derivatives

artículo científico publicado en 2015

Circular dichroism of helical structures using semiempirical methods

artículo científico publicado en 2007

Combined experimental and theoretical study on the Raman and Raman optical activity signatures of pentamethylundecane diastereoisomers

artículo científico publicado en 2010

Combined experimental-theoretical NMR study on 2,5-bis(5-aryl-3-hexylthiophen-2-yl)-thiazolo[5,4-d]thiazole derivatives for printable electronics.

artículo científico publicado en 2012

Comment on "physical limits on electronic nonlinear molecular susceptibilities"

artículo científico publicado en 2005

Conformation-controlled networking of H-bonded assemblies on surfaces

artículo científico publicado en 2009

Copolymerization Effects upon the Second-Order NLO Responses of Polyacetylene/Polymethineimine

article

Coupled cluster evaluation of the frequency dispersion of the first and second hyperpolarizabilities of water, methanol, and dimethyl ether

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

article

Coupled-cluster sum-frequency generation nonlinear susceptibilities of methyl (CH3) and methylene (CH2) groups.

artículo científico publicado en 2017

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.

artículo científico publicado en 2018

Density functional theory investigation of the polarizability and second hyperpolarizability of polydiacetylene and polybutatriene chains: treatment of exact exchange and role of correlation

artículo científico publicado en 2006

Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach

artículo científico publicado en 2012

Density-functional theory (hyper)polarizabilities of push-pull pi-conjugated systems: treatment of exact exchange and role of correlation

artículo científico publicado en 2005

Diradical and Ionic Characters of Open-Shell Singlet Molecular Systems.

artículo científico publicado en 2017

Diradical character dependences of the first and second hyperpolarizabilities of asymmetric open-shell singlet systems

artículo científico publicado en 2013

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

artículo científico publicado en 2020

Effect of the dynamical disorder on the second-order nonlinear optical responses of helicity-encoded polymer strands.

artículo científico publicado en 2009

Effects of the basis set and of the exchange-correlation functional on the Inelastic Electron Tunneling signatures of 1,4-benzenedithiol

artículo científico publicado en 2013

Effects of the nature and length of the π-conjugated bridge on the second-order nonlinear optical responses of push-pull molecules including 4,5-dicyanoimidazole and their protonated forms

scientific article published on 09 August 2011

Electron correlation effects on the first hyperpolarizability of push–pull π-conjugated systems ⬇️

artículo científico publicado el 21 de febrero de 2011

Electron-correlation effects on the static longitudinal polarizability of polymeric chains

artículo científico publicado en 1995

Electron-correlation effects on the static longitudinal polarizability of polymeric chains. II. Bond-length-alternation effects

artículo científico publicado en 1995

Electronic Band Structure of Helical Polyisocyanides.

artículo científico publicado en 2017

Electronic first hyperpolarizability of polymethineimine chains with donor and acceptor groups

article published in 1996

Electrostatic interaction schemes for evaluating the polarizability of silicon clusters

artículo científico publicado en 2009

Emergence of Nonlinear Optical Activity by Incorporation of a Linker Carrying the p-Nitroaniline Motif in MIL-53 Frameworks.

artículo científico publicado en 2017

Enhancement of Second Hyperpolarizabilities in Open-Shell Singlet Slipped-Stack Dimers Composed of Square Planar Nickel Complexes Involvingo-Semiquinonato Type Ligands

artículo científico publicado en 2011

Enhancement of the third-order nonlinear optical properties in open-shell singlet transition-metal dinuclear systems: effects of the group, of the period, and of the charge of the metal atom

artículo científico publicado en 2012

Erratum: "Linear and second-order nonlinear optical properties of ionic organic crystals" [J. Chem. Phys. 141, 104109 (2014)]

artículo científico publicado en 2015

Evaluation of Aromaticity for Open-Shell Singlet Dicyclopenta-Fused Acenes and Polyacenes Based on a Magnetically Induced Current

artículo científico publicado en 2018

Evaluation of alternative sum-over-states expressions for the first hyperpolarizability of push-pull pi-conjugated systems

scientific article published on 01 July 2006

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-nitroanilin

artículo científico publicado en 2014

Experimental and theoretical investigation of the Raman and hyper-Raman spectra of acetonitrile and its derivatives

artículo científico publicado en 2006

Explicit versus implicit solvation effects on the first hyperpolarizability of an organic biphotochrome

artículo científico publicado en 2015

Finding optimal finite field strengths allowing for a maximum of precision in the calculation of polarizabilities and hyperpolarizabilities

scientific article published on 04 April 2013

Finding the optimal exchange-correlation functional to describe the excited state properties of push-pull organic dyes designed for thermally activated delayed fluorescence

scientific article published on 13 July 2020

Fingerprints for structural defects in poly(thienylene vinylene) (PTV): a joint theoretical-experimental NMR study on model molecules

artículo científico publicado en 2011

Finite-Field Spin-Flip Configuration Interaction Calculation of the Second Hyperpolarizabilities of Singlet Diradical Systems.

artículo científico publicado en 2007

First hyperpolarizability of H–(BN)N–H oligomers: analysis of geometry, asymmetry and delocalization effectsElectronic Supplementary Information available. See http://www.rsc.org/suppdata/cp/b1/b108044j/

article

Frequency dispersion of the first hyperpolarizabilities of reference molecules for nonlinear optics.

artículo científico publicado en 2015

From molecular to macroscopic engineering: shaping hydrogen-bonded organic nanomaterials

article

Full configuration interaction calculations of the second hyperpolarizabilities of the H4 model compound: summation-over-states analysis and interplay with diradical characters

artículo científico publicado en 2012

Giant electric field effect on the second hyperpolarizability of symmetric singlet diradical molecules

artículo científico publicado en 2010

Improving the second-order nonlinear optical response of fluorescent proteins: the symmetry argument

artículo científico publicado en 2013

In silico optimization of merocyanine-spiropyran compounds as second-order nonlinear optical molecular switches.

artículo científico publicado en 2008

In situnitroxide-mediated polymerization of styrene promoted by theN-tert-butyl-α-isopropylnitrone/bpo pair: ESR investigations

Integral algorithm and density matrix integration scheme for ab initio band structure calculations on polymeric systems

artículo científico publicado en 2002

Intramolecular [3 + 2] Cycloaddition Reactions of Unsaturated Nitrile Oxides. A Study from the Perspective of Bond Evolution Theory (BET)

artículo científico publicado en 2018

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

artículo científico publicado en 2017

Investigation of the configuration of alkyl phenyl ketone phenylhydrazones from ab initio 1H NMR chemical shifts.

artículo científico publicado en 2003

Investigation of the linear and second-order nonlinear optical properties of molecular crystals within the local field theory

artículo científico publicado en 2013

Investigation of the resonance Raman spectra and excitation profiles of a monometallic ruthenium(II) [Ru(bpy)2(HAT)]2+ complex by time-dependent density functional theory.

artículo científico publicado en 2010

Joint Theoretical Experimental Investigation of the Electron Spin Resonance Spectra of Nitroxyl Radicals: Application to Intermediates inin SituNitroxide Mediated Polymerization (in SituNMP) of Vinyl Monomers

scientific article published on 05 August 2008

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

artículo científico publicado en 2014

Long-range corrected density functional theory study on static second hyperpolarizabilities of singlet diradical systems.

artículo científico publicado en 2010

Magnetically-induced current density investigation in carbohelicenes and azahelicenes

scientific article published on 01 July 2019

Mixed electric-magnetic second-order nonlinear optical response of helicenes

scientific article published on 01 June 2005

Modeling of Structural, Energetic, and Dynamic Properties of Few-Atom Silver Clusters Embedded in Polynucleotide Strands by Using Molecular Dynamics

article

Modeling the electric field third-order nonlinear responses of an infinite aggregate of hexatriene chains using the electrostatic interaction model.

artículo científico publicado en 2005

Molecular orbital expressions for approximate uncoupled Hartree-Fock second hyperpolarizabilities. A Pariser-Parr-Pople assessment for model polyacetylene chains

article

Multichromophoric Dendrimers as Single-Photon Sources: A Single-Molecule Study

artículo científico publicado en 2004

Multimode simulation of dimer absorption spectra from first principles calculations: application to the 3,4,9,10-perylenetetracarboxylic diimide dimer.

artículo científico publicado en 2009

Nonlinear optical molecular switches as selective cation sensors.

artículo científico publicado en 2012

Nonlinear optical molecular switches for alkali ion identification.

artículo científico publicado en 2014

Nonlinear optical properties in open-shell molecular systems.

artículo científico publicado en 2016

Nonlinear optical responses of self-assembled monolayers functionalized with indolino-oxazolidine photoswitches

scientific article published on 01 August 2018

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

article

Open-Shell Characters and Second Hyperpolarizabilities of One-Dimensional Graphene Nanoflakes Composed of Trigonal Graphene Units

artículo científico publicado en 2011

Open-shell character and second hyperpolarizabilities of one-dimensional chromium(II) chains: size dependence and bond-length alternation effect

artículo científico publicado en 2014

Orientational analysis of dodecanethiol and p-nitrothiophenol SAMs on metals with polarisation-dependent SFG spectroscopy.

artículo científico publicado en 2010

Origin of the Enhancement of the Second Hyperpolarizabilities of Metal-Carbon Bonds

artículo científico publicado en 2016

Origin of the Surface-Induced First Hyperpolarizability in the C60/SiO2 System: SCC-DFTB Insight

artículo científico publicado en 2013

Origin of the enhancement of the second hyperpolarizability of singlet diradical systems with intermediate diradical character

artículo científico publicado en 2006

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

artículo científico publicado en 2016

PPV Polymerization through the Gilch Route: Diradical Character of Monomers.

artículo científico publicado en 2015

Performance of DFT functionals for calculating the second-order nonlinear optical properties of dipolar merocyanines

artículo científico publicado en 2020

Periodic DFT Study of the Effects of Co-Crystallization on a N-Salicylideneaniline Molecular Switch

scientific article published on 18 September 2019

Pigment violet 19 - a test case to define a simple method to simulate the vibronic structure of absorption spectra of organic pigments and dyes in solution

artículo científico publicado en 2015

Polarization effects on the hyper-Raman spectra of carbon tetrachloride: a joint experimental-theoretical study.

artículo científico publicado en 2004

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

artículo científico publicado en 2018

Prediction of Vibronic Coupling and Absorption Spectra of Dimers from Time-Dependent Density Functional Theory: The Case of a Stacked Streptocyanine

artículo científico publicado en 2008

Probing alkylsilane molecular structure on amorphous silica surfaces by sum frequency generation vibrational spectroscopy: First-principles calculations

scientific article published on 01 February 2019

QM/MM investigation of the concentration effects on the second-order nonlinear optical responses of solutions

artículo científico publicado en 2014

Reference molecules for nonlinear optics: a joint experimental and theoretical investigation

artículo científico publicado en 2012

Relationship between third-order nonlinear optical properties and magnetic interactions in open-shell systems: a new paradigm for nonlinear optics.

artículo científico publicado en 2007

Remarkable two-photon absorption in open-shell singlet systems

artículo científico publicado en 2009

Resonance Raman scattering of rhodamine 6G as calculated by time-dependent density functional theory: vibronic and solvent effects.

artículo científico publicado en 2008

Resonance Raman spectra and Raman excitation profiles of rhodamine 6G from time-dependent density functional theory

scientific article published on 01 August 2008

Resonant Raman spectra of molecules with diradical character: multiconfigurational wavefunction investigation of neutral viologens

artículo científico publicado en 2014

Ring Current Model and Anisotropic Magnetic Response of Cyclopropane

scientific article published on 18 June 2010

Rototranslational sum rules for electromagnetic hypershielding at the nuclei and related atomic Cartesian derivatives of the optical rotatory power.

artículo científico publicado en 2008

SCC-DFTB calculation of the static first hyperpolarizability: from gas phase molecules to functionalized surfaces

artículo científico publicado en 2013

Second hyperpolarizabilities of singlet polycyclic diphenalenyl radicals: effects of the nature of the central heterocyclic ring and substitution to diphenalenyl rings.

artículo científico publicado en 2007

Second hyperpolarizability (gamma) of singlet diradical system: dependence of gamma on the diradical character.

artículo científico publicado en 2005

Second-Order Nonlinear Optical Properties of a Dithienylethene-Indolinooxazolidine Hybrid: A Joint Experimental and Theoretical Investigation.

artículo científico publicado en 2015

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

artículo científico publicado en 2020

Second-harmonic generation in GFP-like proteins.

artículo científico publicado en 2008

Second-order nonlinear optical coefficient of polyphosphazene-based materials: A theoretical study

artículo científico publicado en 2004

Second-order nonlinear optical properties of Stenhouse photoswitches: insights from density functional theory

artículo científico publicado en 2018

Size dependences of the diradical character and the second hyperpolarizabilities in dicyclopenta-fused acenes: relationships with their aromaticity/antiaromaticity.

artículo científico publicado en 2011

Spectroscopic and second-order nonlinear optical properties of Ruthenium(ii) complexes: a DFT/MRCI and ADC(2) study

artículo científico publicado en 2015

Strong Two-Photon Circular Dichroism in Helicenes:  A Theoretical Investigation

scientific article published on 01 March 2008

Symmetrical and nonsymmetrical chromophores with Tröger's base skeleton: chiroptical, linear, and quadratic nonlinear optical properties--a joint theoretical and experimental study.

artículo científico publicado en 2010

Synthesis and Characterization of Teranthene: A Singlet Biradical Polycyclic Aromatic Hydrocarbon Having Kekulé Structures

scientific article published in 2010

Synthetic, Optical and Theoretical Study of Alternating Ethylenedioxythiophene-Pyridine Oligomers: Evolution from Planar Conjugated to Helicoidal Structure towards a Chiral Configuration

artículo científico publicado en 2016

TDHF Evaluation of the Dipole-Quadrupole Polarizability and Its Geometrical Derivatives

artículo científico publicado en 2005

The first hyperpolarizability of nitrobenzene in benzene solutions: investigation of the effects of electron correlation within the sequential QM/MM approach

artículo científico publicado en 2015

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

artículo científico publicado en 2019

Theoretical and experimental investigation of the structural and spectroscopic properties of coumarin 343 fluoroionophores ⬇️

artículo científico publicado el 30 de septiembre de 2010

Theoretical design of substituted tetrathia-[7]-helicenes with large second-order nonlinear optical responses

scientific article published on 01 September 2004

Theoretical determination of the vibrational Raman optical activity signatures of helical polypropylene chains

scientific article published on 01 November 2006

Theoretical insight into the inelastic electron tunneling spectra of an anil derivative.

artículo científico publicado en 2013

Theoretical investigation of Raman optical activity signatures of Tröger's base

artículo científico publicado en 2011

Theoretical investigation of the EPR hyperfine coupling constants in amino derivatives

artículo científico publicado en 2007

Theoretical investigation of the linear and second-order nonlinear susceptibilities of the 3-methyl-4-nitropyridine-1-oxyde (POM) crystal

scientific article published on 01 October 2004

Theoretical investigation of the second-order nonlinear optical properties of helical pyridine-pyrimidine oligomers

artículo científico publicado en 2006

Theoretical investigation on 1H and 13C NMR chemical shifts of small alkanes and chloroalkanes

scientific article published on 01 October 2006

Theoretical simulation of vibrational sum-frequency generation spectra from density functional theory: application to p-nitrothiophenol and 2,4-dinitroaniline.

artículo científico publicado en 2009

Theoretical study on second hyperpolarizabilities of singlet diradical square planar nickel complexes involving o-semiquinonato type ligands

artículo científico publicado en 2008

Theoretical study on the second hyperpolarizabilities of phenalenyl radical systems involving acetylene and vinylene linkers: diradical character and spin multiplicity dependences

artículo científico publicado en 2007

Third-Order Nonlinear Optical Properties of One-Dimensional Open-Shell Molecular Aggregates Composed of Phenalenyl Radicals

artículo científico publicado en 2014

Third-Order Nonlinear Optical Properties of Open-Shell Supermolecular Systems Composed of Acetylene Linked Phenalenyl Radicals

artículo científico publicado en 2011

Three-wave mixing in chiral liquids

artículo científico publicado en 2000

Time dependent density functional theory investigation of the resonance Raman properties of the julolidinemalononitrile push-pull chromophore in various solvents.

artículo científico publicado en 2007

Towards modelling the vibrational signatures of functionalized surfaces: carboxylic acids on H-Si(111) surfaces

scientific article published on 06 March 2012

Tuning Nonlinear Optical Properties by Altering the Diradical and Charge-Transfer Characteristics of Chichibabin's Hydrocarbon Derivatives.

artículo científico publicado en 2016

Unraveling the Concerted Reaction Mechanism of the Noncatalyzed Mukaiyama Reaction between C,O,O-Tris(trimethylsilyl)ketene Acetal and Aldehydes Using Density Functional Theory

artículo científico publicado en 2016

Unraveling the Effects of Co-Crystallization on the UV/Vis Absorption Spectra of an N-Salicylideneaniline Derivative. A Computational RI-CC2 Investigation

artículo científico publicado en 2020

Vibrational Raman optical activity of pi-conjugated helical systems: hexahelicene and heterohelicenes.

artículo científico publicado en 2009

Vibrational raman optical activity as a mean for revealing the helicity of oligosilanes: a quantum chemical investigation

artículo científico publicado en 2005

Vibrational sum-frequency generation activity of a 2,4-dinitrophenyl phospholipid hybrid bilayer: retrieving orientational parameters from a DFT analysis of experimental data.

artículo científico publicado en 2013

Which charge definition for describing the crystal polarizing field and the χ((1)) and χ((2)) of organic crystals?

artículo científico publicado en 2015

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