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Lista de obras de Denis Jacquemin

0-0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds

artículo científico publicado en 2015

1H NMR and computational studies of the conformations in solution of one host/guest complex formed with an usnic acid tweezer and 2,4,7-trinitro-9-fluorenone (TNF)

2,5-Bis(azulenyl)pyrrolo[3,2-b]pyrroles – the key influence of the linkage position on the linear and nonlinear optical properties

2,6-Dihydroxyanthraquinone: an isomer of the well known alizarin dye

3-fluoro- and 3,3-difluoro-3,4-dideoxy-KRN7000 analogues as new potent immunostimulator agents: total synthesis and biological evaluation in human invariant natural killer T cells and mice.

artículo científico publicado en 2012

A Blue Diketopyrrolopyrrole Sensitizer with High Efficiency in Nickel-Oxide-based Dye-Sensitized Solar Cells

artículo científico publicado en 2017

A DFT-D evaluation of the complexation of a molecular tweezer with small aromatic molecules

A Database of Dispersion-Induction DI, Electrostatic ES, and Hydrogen Bonding α1 and β1 Solvent Parameters and Some Applications to the Multiparameter Correlation Analysis of Solvent Effects

article

A Joint Theoretical and Experimental Study of the Behavior of the DIDS Inhibitor and its Derivatives.

artículo científico publicado en 2016

A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Bicyclic Systems

artículo científico publicado en 2021

A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules

scientific article published on 06 February 2020

A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks

scientific article published on 20 July 2018

A Mountaineering Strategy to Excited States: Revising Reference Values with EOM-CC4

artículo científico publicado en 2022

A TD-DFT investigation of UV spectra of pyranoïdic dyes: A NCM vs PCM comparison

A TD-DFT investigation of the visible spectra of fluoro-anthraquinones

A TD-DFT study of the absorption spectra of fast dye salts

A UV/VIS spectra investigation of pH-sensitive dyes using time-dependent density functional theory

A compact diketopyrrolopyrrole dye as efficient sensitizer in titanium dioxide dye-sensitized solar cells

scholarly article by Julien Warnan et al published December 2011 in Journal of Photochemistry and Photobiology A

A curve-crossing model to rationalize and optimize diarylethene dyads.

artículo científico publicado en 2015

A de novo strategy for predictive crystal engineering to tune excitonic coupling

scientific article published on 03 May 2019

A generalized Romberg differentiation procedure for calculation of hyperpolarizabilities

A luminescent [Pd4Ru8]24+ supramolecular cage

artículo científico publicado en 2018

A panchromatic, near infrared Ir(III) emitter bearing a tripodal C^N^C ligand as a dye for dye-sensitized solar cells

article published in 2018

A physico-chemical investigation of fluorine-enriched quinolines

A qualitative failure of B3LYP for textbook organic reactions

article

A quantitative prediction of the electronic spectra of thiocarbonyl chromophores: TD-DFT versus SAC-CI

A theoretical elucidation of the mechanism of tuneable fluorescence in a full-colour emissive ESIPT dye

artículo científico publicado en 2019

A theoretical investigation of the hydrated glycine cation energetics and structures

A theoretical spectroscopy investigation of bifunctional platinum-bridged diarylethenes

A theoretical spectroscopy investigation of oxosumanenes

A theoretical study of the perfluoro-diarylethenes electronic spectra

Ab Initio Assessment of the First Hyperpolarizability of Saturated and Unsaturated Polyaminoborane/Polyphosphinoborane Copolymers

Ab Initio Investigation of the Electronic Properties of Coupled Dithienylethenes

article

Ab Initio Investigation of the Structures and Properties of Polyaminoborane

article

Ab Initio Investigation of then→ π* Transitions in Thiocarbonyl Dyes

article

Ab InitioCoupled Hartree−Fock Investigation of the Static First Hyperpolarizability of Modelall-trans-Polymethineimine Oligomers of Increasing Size

article by Benoît Champagne et al published April 1997 in Journal of Physical Chemistry A

Ab initio band structure of polymethineimine isomers

Ab initio calculations of the colour of closed-ring diarylethenes: TD-DFT estimates for molecular switches

article

Ab initio determination of the vibrational and electronic first hyperpolarizabilities of reference compounds for non-linear optical (NLO) applications 3-Methyl 4-nitropyridine 1-oxide (POM) and N-(4-nitrophenyl)-(L)-prolinol (NPP)

article

Ab initio investigation of the hydration of deprotonated amino acids

artículo científico publicado en 2008

Ab initio investigation of the solvent and electron correlation effects on the geometries and first hyperpolarizabilities of push–pull oligomers

article

Ab initio prediction of extremely large first hyperpolarizability of polyphosphaacetylene and polyphosphasilyne

Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium–enamine conversion in a proline-catalyzed reaction

Ab initio static polarizability and first hyperpolarizability of model polymethineimine chains. II. Effects of conformation and of substitution by donor/acceptor end groups

article

Ab initio studies of the static electronic first hyperpolarizability of polysilanenitrile

Ab initio studies of the λmax of naphthoquinones dyes

article

Ab initio tools for the accurate prediction of the visible spectra of anthraquinones.

artículo científico publicado en 2006

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 and fluorescence signatures of 1,2,3-triazole based regioisomers: challenging compounds for TD-DFT

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

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

article

Access to Chiral Rigid Hemicyanine Fluorophores from Tröger Bases and α-Imino Carbenes

scientific article published on 22 September 2020

Accessing the free energy profile of a ring closure in a proline-catalyzed reaction using a reactive force field

article

Accidental degeneracy in the spiropyran radical cation: charge transfer between two orthogonal rings inducing ultra-efficient reactivity

artículo científico publicado en 2016

Accuracy of TD-DFT Geometries: A Fresh Look

artículo científico publicado en 2018

Accurate Excited-State Geometries: A CASPT2 and Coupled-Cluster Reference Database for Small Molecules

artículo científico publicado en 2017

Accurate simulation of optical properties in dyes

artículo científico

Acebutolol and alprenolol metabolism predictions: comparative study of electrochemical and cytochrome P450-catalyzed reactions using liquid chromatography coupled to high-resolution mass spectrometry

artículo científico publicado en 2013

Acetylacetone anchoring group for NiO-based dye-sensitized solar cell

article published in 2014

Aggregation effect on the luminescence properties of phenylbipyridine Pt(II) acetylide complexes. A theoretical prediction with experimental evidence

artículo científico publicado en 2014

An Unprecedented Family of Luminescent Iridium(III) Complexes Bearing a Six-Membered Chelated Tridentate C^N^C Ligand

artículo científico publicado en 2017

An ab Initio Study of the Absorption Spectra of Indirubin, Isoindigo, and Related Derivatives

An ab initio investigation of photoswitches adsorbed onto metal oxide surfaces: the case of donor–acceptor Stenhouse adduct photochromes on TiO2 anatase

article published in 2017

An ab initio scheme for quantitative predictions of the visible spectra of diarylethenes

An ab initio simulation of a dithienylethene/phenoxynaphthacenequinone photochromic hybrid

An ab initio simulation of the UV/visible spectra ofN-benzylideneaniline dyes

An extended excited-state intramolecular proton transfer (ESIPT) emitter for random lasing applications

An investigation on the second-order nonlinear optical response of cationic bipyridine or phenanthroline iridium(iii) complexes bearing cyclometallated 2-phenylpyridines with a triphenylamine substituent

scholarly article by Claus Hierlinger et al published 2018 in Dalton Transactions

Analysis of the sign reversal of the second-order molecular polarizability in polymethineimine chains

article by Denis Jacquemin et al published 8 October 2001 in Journal of Chemical Physics

Analytic ab initio determination of the elastic modulus in stereoregular polymers: Analytical integral derivatives, long-range effects, implementation, and examples

Analyticab initiodetermination of the IR intensities in stereoregular polymers

Analyzing excited-state processes and optical signatures of a ratiomeric fluorine anion sensor: a quantum look

Analyzing the Relation between Structure and Aggregation Induced Emission (AIE) Properties of Iridium(III) Complexes through Modification of Non-Chromophoric Ancillary Ligands

artículo científico publicado en 2018

Analyzing the Relation between Structure and Aggregation Induced Emission (AIE) Properties of Iridium(III) Complexes through Modification of Non-Chromophoric Ancillary Ligands

artículo científico publicado en 2018

Arylazoindazole Photoswitches: Facile Synthesis and Functionalization via SNAr Substitution

artículo científico publicado en 2017

Assessing the Importance of Proton Transfer Reactions in DNA

artículo científico publicado en 2014

Assessing the Performances of CASPT2 and NEVPT2 for Vertical Excitation Energies

artículo científico publicado en 2022

Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push−Pull π-Conjugated Systems†

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

artículo científico publicado en 2010

Assessment of PBE0 for evaluating the absorption spectra of carbonyl molecules

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

artículo científico publicado en 2006

Assessment of the Accuracy of TD-DFT Absorption Spectra: Substituted Benzenes

Assessment of the Accuracy of the Bethe-Salpeter (BSE/GW) Oscillator Strengths

artículo científico publicado en 2016

Assessment of the convergence of partially self-consistent BSE/GW calculations

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

Asymmetric unit cell polymers with large first hyperpolarizabilities

Asymmetrical 1,3-Bis(heteroazolyl)benzene Platinum Complexes with Tunable Second-Order Non-Linear Optical Properties

Aza-boron-dipyrromethene dyes: TD-DFT benchmarks, spectral analysis and design of original near-IR structures

article

Azaborahelicene fluorophores derived from four-coordinate <i>N</i>,<i>C</i>-boron chelates: synthesis, photophysical and chiroptical properties

artículo científico publicado en 2024

Azacalixphyrin: The Hidden Porphyrin Cousin Brought to Light

article by Zhongrui Chen et al published 29 May 2013 in Angewandte Chemie International Edition

Azacalixquinarenes: From Canonical to (Poly-)Zwitterionic Macrocycles

artículo científico publicado en 2019

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

artículo científico publicado en 2014

Benchmark of Bethe-Salpeter for Triplet Excited-States

artículo científico publicado en 2017

Benchmarking DFT and TD-DFT Functionals for the Ground and Excited States of Hydrogen-Rich Peptide Radicals

artículo científico publicado en 2014

Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments

artículo científico publicado en 2021

Benchmarking the Bethe-Salpeter Formalism on a Standard Organic Molecular Set.

artículo científico publicado en 2015

Benzothiophene or Benzofuran Bridges in Diaryl Ethenes: Two-Step Access by Pd-Catalyzed CH Activation and Theoretical/Experimental Studies on Their Photoreactivity

artículo científico publicado en 2014

Bethe-Salpeter study of cationic dyes: Comparisons with ADC(2) and TD-DFT.

artículo científico publicado en 2017

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

artículo científico publicado en 2010

Boranil and Related NBO Dyes: Insights From Theory.

artículo científico publicado en 2013

Boron Difluoride Curcuminoid Fluorophores with Enhanced Two-Photon Excited Fluorescence Emission and Versatile Living-Cell Imaging Properties.

artículo científico publicado en 2016

Boron difluorides with formazanate ligands: redox-switchable fluorescent dyes with large stokes shifts.

artículo científico publicado en 2016

Borondifluoride complexes of hemicurcuminoids as bio-inspired push-pull dyes for bioimaging

artículo científico publicado en 2015

Calculations of n→π* Transition Energies: Comparisons Between TD-DFT, ADC, CC, CASPT2, and BSE/GW Descriptions

artículo científico publicado en 2017

Central substitution of azacalixphyrins: a strategy towards acidochromic NIR dyes

Charge transfer from the carotenoid can quench chlorophyll excitation in antenna complexes of plants

artículo científico publicado en 2020

Chemically Accurate 0-0 Energies with Not-so-Accurate Excited State Geometries

scientific article published on 07 March 2019

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

artículo científico publicado en 2013

Choosing an atomic basis set for TD-DFT, SOPPA, ADC(2), CIS(D), CC2 and EOM-CCSD calculations of low-lying excited states of organic dyes

article

Cisplatin cytotoxicity: a theoretical study of induced mutations

article published in 2012

Combined TD-DFT-SOS-CIS(D) Study of BOPHY Derivatives with Potential Application in Biosensing

artículo científico publicado en 2017

Combined effect of stacking and solvation on the spontaneous mutation in DNA

article

Combining the Bethe–Salpeter Formalism with Time-Dependent DFT Excited-State Forces to Describe Optical Signatures: NBO Fluoroborates as Working Examples

article by Paul Boulanger et al published 29 August 2014 in Journal of Chemical Theory and Computation

Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach.

artículo científico publicado en 2016

Comment on “Calculation of ab initio dynamic hyperpolarizabilities of polymers” [J. Chem. Phys. 110, 2717 (1999)]

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

Comparison of Microhydration Methods: Protonated Glycine as a Working Example

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

Comparison of theoretical approaches for predicting the UV/Vis spectra of anthraquinones

article published in 2007

Competitive direct vs. indirect photochromism dynamics of constrained inverse dithienylethene molecules

article

Computational Molecular Electronic Spectroscopy with TD-DFT

Computational insights into the photodeactivation dynamics of phosphors for OLEDs: a perspective.

artículo científico publicado en 2015

Computational investigation on the switching efficiency of diarylethene: Comparison between the first hyperpolarizability and exchange interaction

Contrasted photochromic and luminescent properties in dinuclear Pt(ii) complexes linked through a central dithienylethene unit

Controlling Triplet–Triplet Annihilation Upconversion by Tuning the PET in Aminomethyleneanthracene Derivatives

Controlling the canonical/zwitterionic balance through intramolecular proton transfer: a strategy for vapochromism

Controlling the emission in flexibly-linked (N^C^N)platinum dyads

artículo científico publicado en 2017

Convergence of exchange lattice summations in direct-space polymer calculations

article

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

article

Copper-catalyzed free-radical C-H arylation of pyrroles

artículo científico publicado en 2013

Correction to "Toward an Enhancement of the Photoactivity of Multiphotochromic Dimers Using Plasmon Resonance: A Theoretical Study".

artículo científico publicado en 2015

Correction: Synthesis and properties of push–pull porphyrins as sensitizers for NiO based dye-sensitized solar cells

Correlated frequency-dependent electronic first hyperpolarizability of small push–pull conjugated chains

article by Denis Jacquemin et al published March 2000 in Chemical Physics Letters

Coumarin-Phosphine-Based Smart Probes for Tracking Biologically Relevant Metal Complexes: From Theoretical to Biological Investigations

Cover Feature: Tuning the Optical Properties of Phenanthriplatin: Towards New Photoactivatable Analogues (ChemPhotoChem 11/2017)

Cross-Comparisons between Experiment, TD-DFT, CC, and ADC for Transition Energies

scientific article published on 16 July 2019

Cyclometalated Ir(iii) complexes with styryl-BODIPY ligands showing near IR absorption/emission: preparation, study of photophysical properties and application as photodynamic/luminescence imaging materials

scientific article published on 08 April 2014

DFT and TD-DFT investigation of IR and UV spectra of solvated molecules: Comparison of two SCRF continuum models

article

DNA spontaneous mutation and its role in the evolution of GC-content: assessing the impact of the genetic sequence.

artículo científico publicado en 2015

Delocalisation in conjugated triazene chromophores: Insights from theory

Design of hybrid conjugates based on chemical similarity

scholarly article in RSC Advances, vol. 3 no. 43, 2013

Design of new triphenylamine-sensitized solar cells: a theoretical approach

artículo científico publicado en 2010

Designing Efficient Azobenzene and Azothiophene Nonlinear Optical Photochromes

article

Designing efficient photochromic dithienylethene dyads.

artículo científico publicado en 2015

Determination of a solvent hydrogen-bond acidity scale by means of the solvatochromism of pyridinium-N-phenolate betaine dye 30 and PCM-TD-DFT calculations

artículo científico publicado en 2014

Determining the most promising anchors for CuSCN: ab initio insights towards p-type DSSCs

Di- vs. tetra-substituted quinonediimines: a drastic effect on coordination chemistry.

artículo científico publicado en 2017

Diarylethene–dihydroazulene multimode photochrome: a theoretical spectroscopic investigation

article

Diketopyrrolopyrrole derivatives for efficient NiO-based dye-sensitized solar cells.

artículo científico publicado en 2013

Diketopyrrolopyrrole-porphyrin conjugates as broadly absorbing sensitizers for dye-sensitized solar cells

artículo científico publicado en 2012

Diketopyrrolopyrrole-zinc porphyrin, a tuned panchromatic association for dye-sensitized solar cells

article published in 2013

Direct and Indirect Effects of Dispersion Interactions on the Electric Properties of Weakly Bound Complexes

artículo científico publicado en 2015

Dissymmetric Molecular Tweezers in Host–Guest Complexes: Internal or External Complexation?

Do inverse dithienylethenes behave as normal ones? A joint spectroscopic and theoretical investigation

scientific article published on 01 May 2013

Double proton transfer mechanism in the adenine–uracil base pair and spontaneous mutation in RNA duplex

Doubly Closing or Not? Theoretical Analysis for Coupled Photochromes

article

Dye chemistry with time-dependent density functional theory.

artículo científico publicado en 2014

ESIPT or not ESIPT? Revisiting recent results on 2,1,3-benzothiadiazole under the TD-DFT light

scholarly article in RSC Advances, vol. 4 no. 27, 2014

Effect of the cation model on the equilibrium structure of poly-L-glutamate in aqueous sodium chloride solution

artículo científico publicado en 2015

Effects of Chain Substitution on the Structures and Properties of Polyphosphinoborane

Effects of chemical substitutions on the properties of azacalixphyrins: a first-principles study

artículo científico publicado en 2016

Effects of hydration on the proton transfer mechanism in the adenine-thymine base pair.

artículo científico publicado en 2009

Efficient Intersystem Crossing in Heavy-Atom-Free Perylenebisimide Derivatives

article published in 2016

Efficient Light-Induced pKa  Modulation Coupled to Base-Catalyzed Photochromism.

artículo científico publicado en 2018

Effiziente lichtinduzierte pK a -Modulation, gekoppelt mit basenkatalysierter Photochromie

Electric field induced DNA damage: an open door for selective mutations

Electric-field induced mutation of DNA: a theoretical investigation of the GC base pair

article

Electroactive polymer-peptide conjugates for adhesive biointerfaces.

artículo científico publicado en 2015

Electrochemical synthesis and characterisation of alternating tripyridyl-dipyrrole molecular strands with multiple nitrogen-based donor-acceptor binding sites

artículo científico publicado en 2010

Electron nuclear dynamics of proton collisions with methane at 30 eV

article

Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals

artículo científico publicado en 2014

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

artículo científico publicado en 2015

Electronic and vibrational first hyperpolarizabilities of polymethineimine oligomers

article

Electronic first hyperpolarizability of polymethineimine chains with donor and acceptor groups

article published in 1996

Electronic transitions of neutral and anionic quinolinone HIV-1 integrase inhibitor: Joint theory/experiment investigation

article

Elucidating the Nature of Carbazole–Porphyrinoids with First-Principle Approaches

Enhanced Efficiency of Organic Dye-Sensitized Solar Cells: Triphenylamine Derivatives

article

Enhancement of the second-order NLO responses of boron–nitrogen oligomers by copolymerization with polyyne

article

Ethynylene-analogues of hemicurcuminoids: Synthesis and ground- and excited properties of their boron difluoride complexes

Exceptional Stability of Azacalixphyrin and Its Dianion

article

Excitation spectra of nitro-diphenylaniline: Accurate time-dependent density functional theory predictions for charge-transfer dyes

Excited State Dipole Moments in Solution: Comparison between State-Specific and Linear-Response TD-DFT Values

artículo científico publicado en 2018

Excited States of Ladder-Type π-Conjugated Dyes with a Joint SOS-CIS(D) and PCM-TD-DFT Approach

scientific article published on 08 January 2015

Excited-State Dipole and Quadrupole Moments: TD-DFT versus CC2

artículo científico publicado en 2016

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

artículo científico publicado en 2013

Excited-State Geometries of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model

artículo científico publicado en 2014

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

Excited-state nature in benzodifuranone dyes: Insights from ab initio simulations

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

artículo científico publicado en 2009

Excited-states of BODIPY–cyanines: ultimate TD-DFT challenges?

scholarly article in RSC Advances, vol. 4 no. 90, 2014

Expanding the Polymethine Paradigm: Evidence for the Contribution of a Bis-Dipolar Electronic Structure

article

Expanding the breadth of 4-amino-1,8-naphthalimide photophysical properties through substitution of the naphthalimide core

artículo científico publicado en 2018

Exploratory Pariser-Parr-Pople investigation of the static first hyperpolarizability of polymethineimine chains

article

Exploring the Solvatochromism of Betaine 30 with Ab Initio Tools: From Accurate Gas-Phase Calculations to Implicit and Explicit Solvation Models

artículo científico publicado en 2016

Exploring the excited-states of squaraine dyes with TD-DFT, SOS-CIS(D) and ADC(2)

Exploring the self-assembly and energy transfer of dynamic supramolecular iridium-porphyrin systems

artículo científico publicado en 2016

Exposing the G-quadruplex to electric fields: the role played by telomeres in the propagation of DNA errors

artículo científico publicado en 2017

Extendable nickel complex tapes that reach NIR absorptions

scholarly article by Hassib Audi et al published 2014 in Chemical Communications

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

artículo científico publicado en 2009

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

article

Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe-Salpeter Approach

artículo científico publicado en 2014

Fast and Reliable Theoretical Determination of pKa* for Photoacids

First Hyperpolarizability of Polyaminoborane and Polyiminoborane Oligomers

article

First computational step towards the understanding of the antioxidant activity of the Phycocyanobilin:Ferredoxin Oxidoreductase in complex with biliverdin IXα

article by José Pedro Cerón-Carrasco et al published February 2016 in Computational and Theoretical Chemistry

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

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 investigation of the double ESIPT process in a thiophene-based dye

artículo científico publicado en 2019

Fluorescein isothiocyanate: Molecular characterization by theoretical calculations

Fluorescence in Rhoda- and Iridacyclopentadienes Neglecting the Spin–Orbit Coupling of the Heavy Atom: The Ligand Dominates

artículo científico publicado en 2014

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

article

Formazanate boron difluoride dyes: discrepancies between TD-DFT and wavefunction descriptions

Front Cover: Analyzing the Relation between Structure and Aggregation Induced Emission (AIE) Properties of Iridium(III) Complexes through Modification of Non-Chromophoric Ancillary Ligands (Eur. J. Inorg. Chem. 2/2018)

artículo científico publicado en 2018

Full cLR-PCM calculations of the solvatochromic effects on emission energies

Full ring closing in a diarylethene hexamer: insights from theory

artículo científico publicado en 2012

Fused bis-azacalixphyrin that reaches NIR-II absorptions

scientific article published on 18 December 2019

General Approach To Compute Phosphorescent OLED Efficiency

Geometry, dipole moment, polarizability and first hyperpolarizability of polymethineimine: An assessment of electron correlation contributions

article

Going beyond the vertical approximation with time-dependent density functional theory

Grafting Spiropyran Molecular Switches on TiO2: A First-Principles Study

Ground Electronic State of Peptide Cation Radicals: A Delocalized Unpaired Electron?

article published in 2011

H-atom loss and migration in hydrogen-rich peptide cation radicals: The role of chemical environment

article

Heck-Matsuda Arylation of Olefins Through a Bicatalytic Approach: Improved Procedures and Rationalization

Hemi-indigo photochroms: A theoretical investigation

Highly fluorescent extended 2-(2′-hydroxyphenyl)benzazole dyes: synthesis, optical properties and first-principle calculations

Homochiral Emissive Λ8 - and Δ8 -[Ir8 Pd4 ]16+ Supramolecular Cages ⬇️

artículo científico publicado en 2017

How Adsorption Onto TiO2 Modifies the Properties of Multiswitchable DTE Systems: Theoretical Insights

How DNA is damaged by external electric fields: selective mutation vs. random degradation

article

Hybrid dithienylethene-naphthopyran multi-addressable photochromes: an ab initio analysis

article

Impact of DFT functionals on the predicted magnesium–DNA interaction: an ONIOM study

scholarly article by José Pedro Cerón-Carrasco et al published March 2012 in Theoretical Chemistry Accounts

Impact of DNA environment on the intrastrand cross-link lesions: hydrogen atom release as the last step of formation of G[8-5m]T.

artículo científico publicado en 2013

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

artículo científico publicado en 2012

Impact of tautomers on the absorption spectra of neutral and anionic alizarin and quinizarin dyes

Improvement of the efficiency of thiophene-bridged compounds for dye-sensitized solar cells

Improving the Accuracy of Excited-State Simulations of BODIPY and Aza-BODIPY Dyes with a Joint SOS-CIS(D) and TD-DFT Approach

artículo científico publicado en 2014

Influence of Mg2+ on the Guanine-Cytosine Tautomeric Equilibrium: Simulations of the Induced Intermolecular Proton Transfer

Influence of the Nature of the Amino Group in Highly Fluorescent Difluoroborates Exhibiting Intramolecular Charge Transfer

scientific article published on 06 July 2018

Influence of the electron donor groups on the optical and electrochemical properties of borondifluoride complexes of curcuminoid derivatives: a joint theoretical and experimental study

scholarly article in RSC Advances, vol. 7 no. 17, 2017

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

artículo científico publicado en 2002

Intermolecular interactions in electron transfer through stretched helical peptides

article

Intermolecular proton transfer in microhydrated guanine-cytosine base pairs: a new mechanism for spontaneous mutation in DNA.

artículo científico publicado en 2009

Interplay Between Electronic and Steric Effects in Multiphotochromic Diarylethenes

Interplay between TiO2 Surfaces and Organic Photochromes: A DFT Study of Adsorbed Azobenzenes and Diarylethenes

Interplay between hydroxyl radical attack and H-bond stability in guanine–cytosine

article

Interplay between solvent models and predicted optical spectra: A TD-DFT study of 7-OH-coumarin

article published in 2013

Intramolecular charge transfer and first-order hyperpolarizability of planar and twisted sesquifulvalenes

article published in 2002

Intriguing C-HCu interactions in bis-(phenanthroline)Cu(i) redox mediators for dye-sensitized solar cells

artículo científico publicado en 2017

Inverse versus Normal Dithienylethenes: Computational Investigation of the Photocyclization Reaction

Investigating the optical properties of BOIMPY dyes using ab initio tools

artículo científico publicado en 2017

Investigating the properties of PODIPYs (phosphorus-dipyrromethene) with ab initio tools

article

Investigation of ESIPT in a panel of chromophores presenting N-H∙∙∙N intramolecular hydrogen bonds

artículo científico publicado en 2014

Iron(iii) coordination properties of ladanein, a flavone lead with a broad-spectrum antiviral activity

Is ADC(3) as Accurate as CC3 for Valence and Rydberg Transition Energies?

scientific article published on 23 January 2020

Is energy transfer limiting multiphotochromism? answers from ab initio quantifications

artículo científico publicado en 2016

Is solvated trans-azobenzene twisted or planar?

Is the Bethe-Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD.

scientific article published on 16 March 2017

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

artículo científico publicado en 2013

Isoindigo derivatives for application in p-type dye sensitized solar cells

scholarly article in RSC Advances, vol. 5 no. 104, 2015

Keto-polymethines: a versatile class of dyes with outstanding spectroscopic properties for in cellulo and in vivo two-photon microscopy imaging.

artículo científico publicado en 2016

Key Building Block of Photoresponsive Biomimetic Systems

artículo científico publicado en 2011

Linear and Nonlinear Optics Properties of Polyphosphazene/Polynitrile Alternating Copolymers

Linear phosphorus-boron chains: model system with huge electronic first hyperpolarizability

Long-range effects in optimizing the geometry of stereoregular polymers. I. Formalism

article

Long-range effects in optimizing the geometry of stereoregular polymers. II. Hydrogen fluoride chains as a working example

article

Long-range effects in optimizing the geometry of stereoregular polymers?IV: Explicit determination of the helical angle

article

Long-range electron transfer in zinc-phthalocyanine-oligo(phenylene-ethynylene)-based donor-bridge-acceptor dyads

artículo científico publicado en 2012

Longitudinal NLO properties of C2H2, HCCF, and C2F2: Electron correlation and vibration effects

article

Low-Lying ππ* States of Heteroaromatic Molecules: A Challenge for Excited State Methods

artículo científico publicado en 2016

MP2 correlation effects upon the electronic and vibrational properties of polyyne

article

Mechanism of Fluorescence Switching in One ESIPT-Based Al3+ Probe

Methodological keys for accurate pKa* simulations

artículo científico publicado en 2013

Microhydration of protonated glycine: an ab initio family tree

artículo científico publicado en 2008

Minor Pyranonaphthoquinones from the Apothecia of the Lichen Ophioparma ventosa

scientific article published on 02 March 2016

Modeling excitation energy transfer in multi-BODIPY architectures

artículo científico publicado en 2017

Modeling optical signatures and excited-state reactivities of substituted hydroxyphenylbenzoxazole (HBO) ESIPT dyes

artículo científico publicado en 2014

Modeling the Photochrome-TiO2 Interface with Bethe-Salpeter and Time-Dependent Density Functional Theory Methods

artículo científico publicado en 2017

Modeling the microhydration of protonated alanine

artículo científico publicado en 2008

Modelling excitation energy transfer in covalently linked molecular dyads containing a BODIPY unit and a macrocycle

artículo científico publicado en 2018

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

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

Modelling the acidochromism of pyridylazulenes

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

article

Molecular-structure control of electron transfer dynamics of push–pull porphyrins as sensitizers for NiO based dye sensitized solar cells

article

Mono- and Diplatinum Polyynediyl Complexes as Potential Push–Pull Chromophores: Synthesis, Characterization, TD-DFT Modeling, and Photophysical and NLO Properties

Mountaineering Strategy to Excited States: Highly Accurate Oscillator Strengths and Dipole Moments of Small Molecules

scientific article published on 30 November 2020

Multiphotochromic molecular systems

artículo científico

Multiswitchable Acidichromic and Photochromic Bisdiarylethene. An Experimental and Theoretical Study

article

Mutagenic effects induced by the attack of NO2 radical to the guanine-cytosine base pair

artículo científico publicado en 2015

Møller–Plesset evaluation of the static first hyperpolarizability of polymethineimine

article by Denis Jacquemin et al published February 1998 in Chemical Physics Letters

N,N'-Disubstituted Indigos as Readily Available Red-Light Photoswitches with Tunable Thermal Half-Lives.

artículo científico publicado en 2017

N-Arylation of Diketopyrrolopyrroles with Aryl Triflates

scientific article published on 10 March 2020

N-Substituted Azacalixphyrins: Synthesis, Properties, and Self-Assembly

artículo científico publicado en 2016

N-confused porphyrin tautomers: lessons from density functional theory

artículo científico publicado en 2015

NLO response of polymethineimine and polymethineimine/polyacetylene conformers: Assessment of electron correlation effects

article

NLO responses of small polymethineimine oligomers: A CCSD(T) study

article

Nature of the excited states in large photochromic dimers: A TD-DFT examination

article by Aurélie Perrier et al published June 2011 in Chemical Physics Letters

New Cyanine Dyes or Not? Theoretical Insights for Model Chains ⬇️

artículo científico publicado el 24 de marzo de 2011

New insights into the by-product fatigue mechanism of the photo-induced ring-opening in diarylethenes.

artículo científico publicado en 2014

New insights on the molecular features and electrophysiological properties of dinotefuran, imidacloprid and acetamiprid neonicotinoid insecticides

artículo científico publicado en 2011

New insights on the molecular recognition of imidacloprid with Aplysia californica AChBP: a computational study

artículo científico publicado en 2013

On the Absorption Spectra of Recently Synthesized Carbonyl Dyes: TD-DFT Insights

On the Computation of Adiabatic Energies in Aza-Boron-Dipyrromethene Dyes.

artículo científico publicado en 2012

On the Fine-Tuning of the Excited-State Intramolecular Proton Transfer (ESIPT) Process in 2-(2'-Hydroxybenzofuran)benzazole (HBBX) Dyes.

artículo científico publicado en 2017

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

artículo científico publicado en 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

artículo científico publicado en 2010

On the basis set convergence of TD-DFT oscillator strengths: Dinitrophenylhydrazones as a case study

article published in 2007

On the geometries and UV/Vis spectra of substituted trans -azobenzenes

On the photochromic properties of dithienylethenes grafted on gold clusters

On the structures, spin states, and optical properties of titanium, platinum, and iron azacalixphyrins: a DFT study

scholarly article by Gabriel Marchand et al published 2017 in Physical Chemistry Chemical Physics

Optical Properties of Diarylethenes with TD-DFT: 0–0 Energies, Fluorescence, Stokes Shifts, and Vibronic Shapes

Optical Signatures of OBO Fluorophores: A Theoretical Analysis

artículo científico publicado en 2014

Optical properties of V-shaped bis-coumarins: Ab initio insights

Optical signatures of Boron adducts of Oxasmaragdyrin: insights from theory

P-Type Photochromism of New Helical Naphthopyrans: Synthesis and Photochemical, Photophysical and Theoretical Study

artículo científico publicado en 2015

Palladium-catalyzed direct arylation of luminescent bis-cyclometalated iridium(III) complexes incorporating C^N- or O^O-coordinating thiophene-based ligands: an efficient method for color tuning

artículo científico publicado en 2013

Parameterization of the ReaxFF reactive force field for a proline-catalyzed aldol reaction.

artículo científico publicado en 2016

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

artículo científico publicado en 2014

Performances of Density Functional Tight-Binding Methods for Describing Ground and Excited State Geometries of Organic Molecules

scientific article published on 01 November 2019

Performances of recently-proposed functionals for describing disulfide radical anions and similar systems

article by Élise Dumont et al published January 2011 in Chemical Physics Letters

Phosphorescent cationic iridium(iii) complexes bearing a nonconjugated six-membered chelating ancillary ligand: a strategy for tuning the emission towards the blue

artículo científico publicado en 2018

Phosphorescent platinum(ii) complexes bearing pentafluorosulfanyl substituted cyclometalating ligands

scholarly article in RSC Advances, vol. 7 no. 41, 2017

Photoactivatable platinum(II) compounds: in search of novel anticancer drugs

article

Photochromic DTE-Substituted-1,3-di(2-pyridyl)benzene Platinum(II) Complexes: Photomodulation of Luminescence and Second-Order Nonlinear Optical Properties

artículo científico publicado en 2018

Photochromic molecular wires: Insights from theory

Photochromic properties of a dithienylethene–indolinooxazolidine switch: A theoretical investigation

Photochromic properties of dithienylazoles and other conjugated diarylethenes

Photoinduced Energy and Electron Transfer Between a Photoactive Cage Based on a Thermally Activate Delayed Fluorescence Ligand and Encapsulated Fluorescent Dyes

Photoinduced electron transfer in supramolecular ruthenium-porphyrin assemblies.

artículo científico publicado en 2017

Photophysical Properties of Phenacylphenantridine Difluoroboranyls: Effect of Substituent and Double Benzannulation

artículo científico publicado en 2017

Photoswitching of the second-order nonlinearity of a tetrahedral octupolar multi DTE-based copper(I) complex

artículo científico publicado en 2012

Physicochemical and Electronic Properties of Cationic [6]Helicenes: from Chemical and Electrochemical Stabilities to Far-Red (Polarized) Luminescence.

artículo científico publicado en 2016

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

artículo científico publicado en 2010

Pretreatment of the cockroach cercal afferent/giant interneuron synapses with nicotinoids and neonicotinoids differently affects acetylcholine and nicotine-induced ganglionic depolarizations

artículo científico publicado en 2013

Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies

scientific article published on 16 April 2020

Proton-Stabilized Photochemically Reversible E/ Z Isomerization of Spiropyrans

artículo científico publicado en 2018

Pseudo linear-dependence and long-range interaction effects on the polarizability and hyperpolarizabilities of stereoregular polymers

Quantifying the Performances of DFT for Predicting Vibrationally Resolved Optical Spectra: Asymmetric Fluoroborate Dyes as Working Examples.

artículo científico

Quantum chemical modelling of Ir(III) complexes for OLEDs (Conference Presentation)

Radical Cyclisation of α-Halo Aluminium Acetals: A Mechanistic Study

artículo científico publicado en 2016

Rationalisation of the optical signatures of nor-dihydroxanthene-hemicyanine fused near-infrared fluorophores by first-principle tools.

artículo científico publicado en 2018

Reference Energies for Double Excitations

scientific article published on 13 February 2019

Reference Energies for Intramolecular Charge-Transfer Excitations

scientific article published on 06 May 2021

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

Revisiting the optical signatures of BODIPY with ab initio tools

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

artículo científico publicado en 2008

Ruthenium Sensitizer Functionalized by Acetylacetone Anchoring Groups for Dye-Sensitized Solar Cells

article published in 2013

Ruthenium polypyridine complexes as sensitizers in NiO based p-type dye-sensitized solar cells: Effects of the anchoring groups

scholarly article by Yann Pellegrin et al published April 2011 in Journal of Photochemistry and Photobiology A

Searching for new borondifluoride β -diketonate complexes with enhanced absorption/emission properties using ab initio tools

Second Generation of Diketopyrrolopyrrole Dyes for NiO-Based Dye-Sensitized Solar Cells

article by Yoann Farré et al published 12 April 2016 in Journal of Physical Chemistry C

Second-Order Møller−Plesset Evaluation of the Bond Length Alternation of Several Series of Linear Oligomers

Second-Order NLO Switches from Molecules to Polymer Films Based on Photochromic Cyclometalated Platinum(II) Complexes

article by Julien Boixel et al published 31 March 2014 in Journal of the American Chemical Society

Second-Order ab Initio Møller−Plesset Study of Optimum Chain Length for Total (Electronic Plus Vibrational) β(−ωσ;ω1,ω2) of a Prototype Push-Pull Polyene

article

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

artículo científico publicado en 2004

Sequential double second-order nonlinear optical switch by an acido-triggered photochromic cyclometallated platinum(ii) complex

article by Julien Boixel et al published 2015 in Chemical Communications

Shedding Light on the Photoisomerization Pathway of Donor-Acceptor Stenhouse Adducts.

artículo científico publicado en 2017

Simple Protocol for Capturing Both Linear-Response and State-Specific Effects in Excited-State Calculations with Continuum Solvation Models

artículo científico publicado en 2021

Simulation of the Properties of a Photochromic Triad

Single molecule multiphotochromism with diarylethenes

artículo científico publicado en 2012

Singlet oxygen generation properties of isometrically dibromated thienyl-containing aza-BODIPYs

Small Panchromatic and NIR Absorbers from Quinoid Zwitterions

scientific article published on 29 September 2020

Solution- and Solid-State Luminescent Borate Complexes Based on a Substituted π-Conjugated 2-(6′-Hydroxy-5′-benzofuryl) Scaffold

Solvatochromic Shifts in UV–Vis Absorption Spectra: The Challenging Case of 4-Nitropyridine N-Oxide

artículo científico publicado en 2016

Solvent effects on the geometry and first hyperpolarizability of polymethineimine

Solvent polarity scales: determination of newET(30) values for 84 organic solvents

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

artículo científico publicado en 2009

Spectral properties of spirooxazine photochromes: TD-DFT insights

artículo científico publicado en 2009

Spectral signatures of thieno[3,4-b]pyrazines: Theoretical interpretations and design of improved structures

article

Spectroscopic and electrochemical properties of ruthenium complexes with photochromic triarylamine–dithienylethene–acetylide ligands

article published in 2016

Spectroscopic properties of mono- and bis-azopyrroles

article published in 2011

Stabilization of a 12-π electrons diamino-benzoquinonediimine tautomer

artículo científico publicado en 2020

Stepwise hydration of protonated proline

artículo científico publicado en 2008

Stereoselective Synthesis of a Bicyclic Norsesquiterpene Backbone - A Possible Route to Nardosinane Derivatives

article published in 2013

Sterically Hindered 2‐(2’‐Hydroxyphenyl)benzoxazole (HBO) Emitters: Synthesis, Spectroscopic Studies, and Theoretical Calculations

scientific article published in 2022

Straightforward metal-free synthesis of an azacalix[6]arene forming a host–guest complex with fullerene C60

Structural and Optical Properties of Subporphyrinoids: A TD-DFT Study

artículo científico publicado en 2017

Structural study of piracetam polymorphs and cocrystals: crystallography redetermination and quantum mechanics calculations

scholarly article by Anaëlle Tilborg et al published 17 November 2011 in Acta Crystallographica Section B: Structural Science

Structure and nonlinear electrical properties of squaric acid derivatives: a theoretical study of the conformation and deprotonation effects

Structure of Electronically Reduced N-Donor Bidentate Ligands and Their Heteroleptic Four-Coordinate Zinc Complexes: A Survey of Density Functional Theory Results

artículo científico publicado en 2019

Structures and Properties of Polyphosphinoborane: an Oligomeric Theoretical Study

Substitution and chemical environment effects on the absorption spectrum of indigo

article by Denis Jacquemin et al published 21 February 2006 in Journal of Chemical Physics

Substitution effects on the optical spectra of diarylethene photochroms:ab initioinsights

Substitution effects on the visible spectra of 1,4-diNHPh-9,10-anthraquinones

Superior performance of range-separated hybrid functionals for describing σ* ← σ UV-vis signatures of three-electron two-center anions

artículo científico publicado en 2012

Symmetry Breaking in Pyrrolo[3,2-b]pyrroles: Synthesis, Solvatofluorochromism and Two-photon Absorption

artículo científico publicado en 2017

Synthesis and Characterization of Ruffled Phosphorusmeso-Ester Corroles

article published in 2016

Synthesis and Photophysical Properties of N -Arylated Diketopyrrolopyrroles

Synthesis and Photophysical Properties of Novel Donor-Acceptor N-(Pyridin-2-yl)-Substituted Benzo(thio)amides and Their Difluoroboranyl Derivatives.

artículo científico publicado en 2016

Synthesis and properties of new benzothiadiazole-based push-pull dyes for p-type dye sensitized solar cells

Synthesis and properties of push–pull porphyrins as sensitizers for NiO based dye-sensitized solar cells

Synthesis of NIR naphthyl-containing aza-BODIPYs and measure of the singlet oxygen generation

article published in 2015

Synthesis, Characterization, and Optoelectronic Properties of Iridium Complexes Bearing Nonconjugated Six-Membered Chelating Ligands.

artículo científico publicado en 2018

Synthesis, structure and photophysical properties of NIR aza-BODIPYs with F/ N 3 / NH 2 groups at 1,7-positions

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

artículo científico publicado en 2012

TD-DFT Assessment of the Excited State Intramolecular Proton Transfer in Hydroxyphenylbenzimidazole (HBI) Dyes

artículo científico publicado en 2014

TD-DFT Investigation of the UV Spectra of Pyranone Derivatives

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

artículo científico publicado en 2011

TD-DFT and CC2 insights into the dual-emissive behaviour of 2-(2'-hydroxyphenyl)oxazoles core and their derivatives

scientific article published on 29 October 2020

TD-DFT benchmark for indigoïd dyes

article

TD-DFT benchmarks: A review

article

TD-DFT simulations of the electronic properties of star-shaped photochromes

article

TD-DFT study of the for coumarins

TD−DFT Investigation of Diarylethene Dyes with Cyclopentene, Dihydrothiophene, and Dihydropyrrole Bridges

Taking up the cyanine challenge with quantum tools

artículo científico publicado en 2015

Tayloring standard TDDFT approaches for computing UV/Vis transitions in thiocarbonyl chromophores

The Bethe-Salpeter equation in chemistry: relations with TD-DFT, applications and challenges

artículo científico publicado en 2017

The Bethe-Salpeter formalism with polarisable continuum embedding: reconciling linear-response and state-specific features.

artículo científico publicado en 2018

The Influence of the π-Conjugated Spacer on Photophysical Properties of Difluoroboranyls Derived from Amides Carrying a Donor Group

artículo científico publicado en 2016

The NBO pattern in luminescent chromophores: unravelling excited-state features using TD-DFT

artículo científico publicado en 2013

The Quest for Highly Accurate Excitation Energies: A Computational Perspective

scientific article published on 10 March 2020

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

artículo científico

The first hexadithienylethene-substituted tris(bipyridine)metal complexes as quadratic NLO photoswitches: combined experimental and DFT studies

artículo científico publicado en 2013

The first structural and spectroscopic characterisation of a ring-opened form of a 2H-naphtho[1,2-b]pyran: a novel photomerocyanine

artículo científico publicado en 2014

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

The n→π* transition in nitroso compounds: A TD-DFT study

article published in 2006

The photochemistry of inverse dithienylethene switches understood.

artículo científico publicado en 2014

The short device lifetimes of blue PhOLEDs: insights into the photostability of blue Ir(iii) complexes

artículo científico publicado en 2017

The voltage-sensitive dye RH421 detects a Na+,K+-ATPase conformational change at the membrane surface.

artículo científico publicado en 2017

Theoretical 0–0 Energies with Chemical Accuracy

artículo científico publicado en 2018

Theoretical Investigation of the Geometries and UV-vis Spectra of Poly(l-glutamic acid) Featuring a Photochromic Azobenzene Side Chain.

artículo científico publicado en 2008

Theoretical Quantification of the Modified Photoactivity of Photochromes Grafted on Metallic Nanoparticles

Theoretical Study of Dehydrogenation Effects upon the First Hyperpolarizability of Polyphosphinoborane

Theoretical insights on the antioxidant activity of edaravone free radical scavengers derivatives

Theoretical investigation of substituted anthraquinone dyes

artículo científico publicado en 2004

Theoretical investigation of the absorption spectrum of thioindigo dyes

article

Theoretical investigation of the photochromic properties of [2.2]paracyclophane-bridged imidazole dimers and bis(imidazole) dimers

Theoretical investigations of the UV spectra of coumarin derivatives

article

Theoretical spectroscopy of BASHY dyes

Theoretical spectroscopy of a NIR-absorbing benziphthalocyanine dye

Theoretical study of the longitudinal first hyperpolarizability of polysilaacetylene

Theoretical study of the tautomerism in the one-electron oxidized guanine-cytosine base pair.

artículo científico publicado en 2010

Thermal equilibration between excited states or solvent effects: unveiling the origins of anomalous emissions in heteroleptic Ru(ii) complexes.

artículo científico publicado en 2018

Thioindigo dyes: highly accurate visible spectra with TD-DFT.

artículo científico publicado en 2006

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

Time-dependent density functional theory determination of the absorption spectra of naphthoquinones

article

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

article

Time-dependent density-functional theory for molecules and molecular solids

Toward a Theoretical Quantitative Estimation of the λmaxof Anthraquinones-Based Dyes

Toward an Enhancement of the Photoactivity of Multiphotochromic Dimers Using Plasmon Resonance: A Theoretical Study

Towards new efficient dye-sensitised solar cells

Towards the understanding of the absorption spectra of NAD(P)H/NAD(P)+ as a common indicator of dehydrogenase enzymatic activity

Towards the understanding of the chromatic behaviour of triphenylmethane derivatives

Trans -disubstituted benzodiazaporphyrin: A promising hybrid dye between porphyrin and phthalocyanine for application in dye-sensitized solar cells

Triplet state CPL active helicene-dithiolene platinum bipyridine complexes

artículo científico publicado en 2017

Tuning ESIPT fluorophores into dual emitters

Tuning the Direction of Intramolecular Charge Transfer and the Nature of the Fluorescent State in a T-Shaped Molecular Dyad.

artículo científico publicado en 2015

Tuning the NLO properties of polymethineimine chains by chemical substitution

Tuning the Optical Properties of Phenanthriplatin: Towards New Photoactivatable Analogues

Tuning the Spectroscopic Properties of Ratiometric Fluorescent Metal Indicators: Experimental and Computational Studies on Mag-fura-2 and Analogues

artículo científico publicado en 2017

Ultrafast Excited-State Dynamics in Cyclometalated Ir(III) Complexes Coordinated with Perylenebisimide and Its π-Radical Anion Ligands

Understanding the tautomerism in azacalixphyrins

Use of Pyrimidine and Pyrazine Bridges as a Design Strategy To Improve the Performance of Thermally Activated Delayed Fluorescence Organic Light Emitting Diodes

scientific article published on 21 November 2019

Using Time-Dependent Density Functional Theory to Probe the Nature of Donor-Acceptor Stenhouse Adduct Photochromes.

artículo científico publicado en 2016

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

artículo científico publicado en 2012

Versatile naphthalimide tetrazines for fluorogenic bioorthogonal labelling

artículo científico publicado en 2021

Vibronic spectra of organic electronic chromophores

scholarly article in RSC Advances, vol. 4 no. 98, 2014

Visible spectrum of naphthazarin investigated through Time-Dependent Density Functional Theory

scholarly article by Denis Jacquemin et al published June 2010 in Chemical Physics Letters

Voltammetry coupled to mass spectrometry in the presence of isotope 18O labeled water for the prediction of oxidative transformation pathways of activated aromatic ethers: Acebutolol

scholarly article by Ugo Bussy et al published January 2013 in Analytica Chimica Acta

What is the Key for Accurate Absorption and Emission Calculations, Energy or Geometry?

artículo científico publicado en 2018

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

artículo científico publicado en 2012

White Emitters by Tuning the Excited-State Intramolecular Proton-Transfer Fluorescence Emission in 2-(2′-Hydroxybenzofuran)benzoxazole Dyes

artículo científico publicado en 2014

Writing and erasing hidden optical information on covalently modified cellulose paper.

artículo científico publicado en 2016

Zwitterionic [4]helicene: a water-soluble and reversible pH-triggered ECD/CPL chiroptical switch in the UV and red spectral regions.

artículo científico publicado en 2016

Évaluation ab initio de la couleur de diaryléthènes présentant un pont maléimide

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