Skip to content
  • Intranet
  • Annuaire
  • Contact
Menu
  • Intranet
  • Annuaire
  • Contact
Search
  • Institut
    • Annuaire
    • Contact
    • Groupe de travail
    • Présentation
  • Équipes
    • Chimie Moléculaire Organique
    • Chimie Radicalaire Appliquée à la Biologie
    • Chimie Radicalaire Organique et Polymères de Spécialité
    • Chimie Théorique
    • Pharmaco-Chimie Radicalaire
    • Sondes Moléculaires en Biologie et Stress Oxydant
    • Spectrométries Appliquées à la Caractérisation Structurale
    • Structure et Réactivité des Espèces Paramagnétiques
  • Publications
    • Articles
      • 2009
      • 2010
      • 2011
      • 2012
      • 2013
      • 2014
      • 2015
      • 2016
      • 2017
      • 2018
      • 2019
      • 2020
      • 2021
      • 2022
    • Brevets
  • News
  • Événement
  • Plateforme
    • Analyse polymère
    • Service Commun de RPE
  • Recrutement
Menu
  • Institut
    • Annuaire
    • Contact
    • Groupe de travail
    • Présentation
  • Équipes
    • Chimie Moléculaire Organique
    • Chimie Radicalaire Appliquée à la Biologie
    • Chimie Radicalaire Organique et Polymères de Spécialité
    • Chimie Théorique
    • Pharmaco-Chimie Radicalaire
    • Sondes Moléculaires en Biologie et Stress Oxydant
    • Spectrométries Appliquées à la Caractérisation Structurale
    • Structure et Réactivité des Espèces Paramagnétiques
  • Publications
    • Articles
      • 2009
      • 2010
      • 2011
      • 2012
      • 2013
      • 2014
      • 2015
      • 2016
      • 2017
      • 2018
      • 2019
      • 2020
      • 2021
      • 2022
    • Brevets
  • News
  • Événement
  • Plateforme
    • Analyse polymère
    • Service Commun de RPE
  • Recrutement

Publication authors: Nicolas Ferre

Software News and Update MOLCAS 7: The Next Generation

Modeling, Preparation, and Characterization of a Dipole Moment Switch Driven by Z/E Photoisomerization

Color-Tuning Mechanism of Firefly Investigated by Multi-Configurational Perturbation Method

Structural and atoms-in-molecules analysis of hydrogen-bond network around nitroxides in liquid waters

Anabaena sensory rhodopsin is a light-driven unidirectional rotor

The Ultrafast Photoisomerizations of Rhodopsin and Bathorhodopsin Are Modulated by Bond Length Alternation and HOOP Driven Electronic Effects

Systematic Theoretical Investigation on the Light Emitter of Firefly

Unique QM/MM Potential Energy Surface Exploration Using Microiterations

Geometrical Embedding Governs a Dramatic Variation of Electron Paramagnetic Resonance Hyperfine Coupling Constants of Disulfide Radical Anions

Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin: A CASSCF/CASPT2 Study

The Chemistry of Bioluminescence: An Analysis of Chemical Functionalities

Quantum chemical modeling of rhodopsin mutants displaying switchable colors

Analysis of the physical contributions to magnetic couplings in broken symmetry density functional theory approach

Chemiluminescence of Coelenterazine and Fluorescence of Coelenteramide: A Systematic Theoretical Study

The Molecular Mechanism of Thermal Noise in Rod Photoreceptors

Can the Closed-Shell DFT Methods Describe the Thermolysis of 1,2-Dioxetanone?

Assessing the accuracy of a QM/MM//MD combined protocol to compute spectromagnetic properties of polyfunctional nitroxides in solution

Are the Bio- and Chemiluminescence States of the Firefly Oxyluciferin the Same as the Fluorescence State?

Additive Decomposition of the Physical Components of the Magnetic Coupling from Broken Symmetry Density Functional Theory Calculations

Towards an accurate treatment of sigma* <- sigma transitions: Moving onto N-6(center dot-)

Theoretical study of the photochemical generation of triplet acetophenone

Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model

QM/MM Study on the Light Emitters of Aequorin Chemiluminescence, Bioluminescence, and Fluorescence: A General Understanding of the Bioluminescence of Several Marine Organisms

Triplet state photochemistry and the three-state crossing of acetophenone within time-dependent density-functional theory

Hybrid QM/MM Simulations of the Obelin Bioluminescence and Fluorescence Reveal an Unexpected Light Emitter

Understanding Bacterial Bioluminescence: A Theoretical Study of the Entire Process, from Reduced Flavin to Light Emission

Theoretical Study of the Photochemical Initiation in Nitroxide-Mediated Photopolymerization

Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection

Spin decontamination of broken-symmetry density functional theory calculations: deeper insight and new formulations

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Density-Functional Methods for Excited States Preface

Probing the Photodynamics of Rhodopsins with Reduced Retinal Chromophores

Population of triplet states in acetophenone: A quantum dynamics perspective

An Effective Procedure for Analyzing Molecular Vibrations in Terms of Local Fragment Modes

Toward Automatic Rhodopsin Modeling as a Tool for High-Throughput Computational Photobiology

What Are the Physical Contents of Hubbard and Heisenberg Hamiltonian Interactions Extracted from Broken Symmetry DFT Calculations in Magnetic Compounds?

Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory

pH-Dependent absorption spectrum of a protein: a minimal electrostatic model of Anabaena sensory rhodopsin

An Average Solvent Electrostatic Configuration Protocol for QM/MM Free Energy Optimization: Implementation and Application to Rhodopsin Systems

Mapping the ultrafast vibrational dynamics of all-trans and 13-cis retinal isomerization in Anabaena Sensory Rhodopsin

Improved evaluation of spin-polarization energy contributions using broken-symmetry calculations

Modern quantum chemistry with [Open]Molcas

Infrared spectroscopy from electrostatic embedding QM/MM: local normal mode analysis of infrared spectra of arabidopsis thaliana plant cryptochrome

Photophysics of Acetophenone Interacting with DNA: Why the Road to Photosensitization is Open

Magnetic exchange coupling in bis-nitroxides: a theoretical analysis of the solvent effects

Structure and Spectromagnetic Properties of the Superoxide Radical Adduct of DMPO in Water: Elucidation by Theoretical Investigations

Efficient Analytic Second Derivative of Electrostatic Embedding QM/MM Energy: Normal Mode Analysis of Plant Cryptochrome

UV-visible absorption spectrum of FAD and its reduced forms embedded in a cryptochrome protein

pH-Dependent Absorption Spectrum of Oxyluciferin Analogues in the Presence of Adenosine Monophosphate

Analytic QM/MM atomic charge derivatives avoiding the scaling of coupled perturbed equations with the MM subsystem size

CpHMD-Then-QM/MM Identification of the Amino Acids Responsible for the Anabaena Sensory Rhodopsin pH-Dependent Electronic Absorption Spectrum

pH-Dependent absorption spectrum of oxyluciferin analogues in the active site of firefly luciferase

Frontiers in Multiscale Modeling of Photoreceptor Proteins

Analytic Energy, Gradient, and Hessian of Electrostatic Embedding QM/MM Based on Electrostatic Potential-Fitted Atomic Charges Scaling Linearly with the MM Subsystem Size

Sampling the protonation states: the pH-dependent UV absorption spectrum of a polypeptide dyad

Chemical Tuning of Magnetic Exchange Couplings Using Broken Symmetry Density Functional Theory

Chemi- and Bioluminescence of Cyclic Peroxides

Simulation and Analysis of the Spectroscopic Properties of Oxyluciferin and Its Analogues in Water

  • Intranet
  • Annuaire
  • Contact
  • Mentions Légales
Menu
  • Intranet
  • Annuaire
  • Contact
  • Mentions Légales

Welcome to

Institute of Radical Chemistry

Lost your password?
blank
blank
blank