Lista de obras - Nicolas Ferré - Dominio Público Uruguay

A new three-layer hybrid method (LSCF/MM/Madelung) devoted to the study of chemical reactivity in zeolites. Preliminary results

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

artículo científico publicado en 2013

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

artículo científico publicado en 2017

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

artículo científico publicado en 2016

An artificial molecular switch that mimics the visual pigment and completes its photocycle in picoseconds

artículo científico publicado en 2008

Anabaena sensory rhodopsin is a light-driven unidirectional rotor

artículo científico publicado en 2010

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

artículo científico publicado en 2012

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

artículo científico publicado en 2020

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

artículo científico publicado en 2019

Application of the local self-consistent-field method to core-ionized and core-excited molecules, polymers, and proteins: True orthogonality between ground and excited states

Approximate electrostatic interaction operator for QM/MM calculations

Are the bio- and chemiluminescence states of the firefly oxyluciferin the same as the fluorescence state?

artículo científico publicado en 2012

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

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

artículo científico publicado en 2013

Assignment of the EPR spectrum of 5,5-dimethyl-1-pyrroline N-oxide (DMPO) superoxide spin adduct

artículo científico publicado en 2005

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

artículo científico publicado en 2012

Characterization of the conical intersection of the visual pigment rhodopsin at the CASPT2//CASSCF/AMBER level of theory

Chemi- and Bioluminescence of Cyclic Peroxides.

artículo científico publicado en 2018

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

artículo científico publicado en 2018

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

artículo científico publicado en 2011

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

artículo científico publicado en 2012

Color-tuning mechanism of firefly investigated by multi-configurational perturbation method

artículo científico publicado en 2010

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

artículo científico publicado en 2017

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

scientific article published on 02 July 2019

DNA nucleobase properties and photoreactivity: Modeling environmental effects

Effect of point mutations on the ultrafast photo-isomerization of Anabaena sensory rhodopsin

artículo científico publicado en 2018

Effects of water re-location and cavity trimming on the CASPT2//CASSCF/AMBER excitation energy of Rhodopsin

Electronic Basis of the Comparable Hydrogen Bond Properties of Small H2CO/(H2O)nand H2NO/(H2O)nSystems (n= 1, 2)

scientific article published on 18 October 2007

Electrostatic interactions in peptides. Polarisation effects due to an α-helix

Further insights into the environmental effects on the computed hyperfine coupling constants of nitroxides in aqueous solution

artículo científico publicado en 2009

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

artículo científico publicado en 2011

Hybrid QM/MM simulations of the obelin bioluminescence and fluorescence reveal an unexpected light emitter.

artículo científico publicado en 2014

Imidazoline-N-oxyl: a DFT study of its protonation reaction.

artículo científico publicado en 2009

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

artículo científico publicado en 2020

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

artículo científico publicado en 2021

MOLCAS 7: the next generation

artículo científico publicado en 2010

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

artículo científico publicado en 2012

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

artículo científico publicado en 2018

Mechanism of the Initial Conformational Transition of a Photomodulable Peptide

artículo científico publicado en 2005

Modeling the fluorescence of protein-embedded tryptophans with ab initio multiconfigurational quantum chemistry: the limiting cases of parvalbumin and monellin

artículo científico publicado en 2009

Modeling, preparation, and characterization of a dipole moment switch driven by Z/E photoisomerization

artículo científico publicado en 2010

Modern quantum chemistry with [Open]Molcas

scientific article published on 01 June 2020

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

artículo científico publicado en 2015

Photophysics of acetophenone interacting with DNA: why the road to photosensitization is open

artículo científico publicado en 2014

Population of triplet states in acetophenone: A quantum dynamics perspective

article

Prediction of nitroxide hyperfine coupling constants in solution from combined nanosecond scale simulations and quantum computations

artículo científico publicado en 2008

Probing the Photodynamics of Rhodopsins with Reduced Retinal Chromophores

artículo científico publicado en 2015

Probing the rhodopsin cavity with reduced retinal models at the CASPT2//CASSCF/AMBER level of theory

artículo científico publicado en 2003

Properties of the emitting state of the green fluorescent protein resolved at the CASPT2//CASSCF/CHARMM level.

artículo científico publicado en 2005

QM/MM study on the light emitters of aequorin chemiluminescence, bioluminescence, and fluorescence: a general understanding of the bioluminescence of several marine organisms

artículo científico publicado en 2013

Quantitative evaluation of the aqueous dihydronitroxide nitrogen hyperfine coupling constant from QM/MM//MD computations

Quantum Chemical Modeling and Preparation of a Biomimetic Photochemical Switch

scholarly article by Flavio Lumento et al published 8 January 2007 in Angewandte Chemie International Edition

Quantum chemical modeling of rhodopsin mutants displaying switchable colors

artículo científico publicado en 2012

Relationship between the excited state relaxation paths of rhodopsin and isorhodopsin

artículo científico publicado en 2008

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

artículo científico publicado en 2018

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

artículo científico publicado en 2014

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

artículo científico publicado en 2018

Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method

artículo científico publicado en 2002

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

artículo científico publicado en 2015

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

artículo científico publicado en 2010

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

Structure and spectromagnetic properties of the superoxide radical adduct of DMPO in water: elucidation by theoretical investigations

artículo científico publicado en 2010

Structure of the intersection space associated with ZIE photoisomerization of retinal in rhodopsin proteins

artículo científico publicado en 2004

Structure, initial excited-state relaxation, and energy storage of rhodopsin resolved at the multiconfigurational perturbation theory level

artículo científico publicado en 2004

Systematic Theoretical Investigation on the Light Emitter of Firefly

scientific article published on 16 February 2011

The Molecular Mechanism of Thermal Noise in Rod Photoreceptors ⬇️

artículo científico publicado el 7 de septiembre de 2012

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

artículo científico publicado en 2023

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

artículo científico publicado el 22 de febrero de 2011

The amide bond: pitfalls and drawbacks of the link atom scheme

The chemistry of bioluminescence: an analysis of chemical functionalities.

artículo científico

The color of rhodopsins at the ab initio multiconfigurational perturbation theory resolution

artículo científico publicado en 2006

Theoretical Study of the Photochemical Initiation in Nitroxide-Mediated Photopolymerization

artículo científico publicado en 2014

Theoretical study of the photochemical generation of triplet acetophenone

artículo científico publicado en 2013

Toward a computational photobiology

Towards an accurate treatment of σ∗←σ transitions: Moving onto

Tracking the excited-state time evolution of the visual pigment with multiconfigurational quantum chemistry

artículo científico publicado en 2007

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

artículo científico publicado en 2014

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

artículo científico publicado en 2020

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

scientific article published on 13 May 2014

Unique QM/MM potential energy surface exploration using microiterations

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

artículo científico publicado en 2017

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

artículo científico publicado en 2017

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

scientific article published on 28 September 2020

Lista de obras de Nicolas Ferré

A new three-layer hybrid method (LSCF/MM/Madelung) devoted to the study of chemical reactivity in zeolites. Preliminary results

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

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

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

An artificial molecular switch that mimics the visual pigment and completes its photocycle in picoseconds

Anabaena sensory rhodopsin is a light-driven unidirectional rotor

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

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

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

Application of the local self-consistent-field method to core-ionized and core-excited molecules, polymers, and proteins: True orthogonality between ground and excited states

Approximate electrostatic interaction operator for QM/MM calculations

Are the bio- and chemiluminescence states of the firefly oxyluciferin the same as the fluorescence state?

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

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

Assignment of the EPR spectrum of 5,5-dimethyl-1-pyrroline N-oxide (DMPO) superoxide spin adduct

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

Characterization of the conical intersection of the visual pigment rhodopsin at the CASPT2//CASSCF/AMBER level of theory

Chemi- and Bioluminescence of Cyclic Peroxides.

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

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

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

Color-tuning mechanism of firefly investigated by multi-configurational perturbation method

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

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

DNA nucleobase properties and photoreactivity: Modeling environmental effects

Effect of point mutations on the ultrafast photo-isomerization of Anabaena sensory rhodopsin

Effects of water re-location and cavity trimming on the CASPT2//CASSCF/AMBER excitation energy of Rhodopsin

Electronic Basis of the Comparable Hydrogen Bond Properties of Small H2CO/(H2O)nand H2NO/(H2O)nSystems (n= 1, 2)

Electrostatic interactions in peptides. Polarisation effects due to an α-helix

Further insights into the environmental effects on the computed hyperfine coupling constants of nitroxides in aqueous solution

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

Hybrid QM/MM simulations of the obelin bioluminescence and fluorescence reveal an unexpected light emitter.

Imidazoline-N-oxyl: a DFT study of its protonation reaction.

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

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

MOLCAS 7: the next generation

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

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

Mechanism of the Initial Conformational Transition of a Photomodulable Peptide

Modeling the fluorescence of protein-embedded tryptophans with ab initio multiconfigurational quantum chemistry: the limiting cases of parvalbumin and monellin

Modeling, preparation, and characterization of a dipole moment switch driven by Z/E photoisomerization

Modern quantum chemistry with [Open]Molcas

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Photophysics of acetophenone interacting with DNA: why the road to photosensitization is open

Population of triplet states in acetophenone: A quantum dynamics perspective

Prediction of nitroxide hyperfine coupling constants in solution from combined nanosecond scale simulations and quantum computations

Probing the Photodynamics of Rhodopsins with Reduced Retinal Chromophores

Probing the rhodopsin cavity with reduced retinal models at the CASPT2//CASSCF/AMBER level of theory

Properties of the emitting state of the green fluorescent protein resolved at the CASPT2//CASSCF/CHARMM level.

QM/MM study on the light emitters of aequorin chemiluminescence, bioluminescence, and fluorescence: a general understanding of the bioluminescence of several marine organisms

Quantitative evaluation of the aqueous dihydronitroxide nitrogen hyperfine coupling constant from QM/MM//MD computations

Quantum Chemical Modeling and Preparation of a Biomimetic Photochemical Switch

Quantum chemical modeling of rhodopsin mutants displaying switchable colors

Relationship between the excited state relaxation paths of rhodopsin and isorhodopsin

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

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

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

Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method

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

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

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

Structure and spectromagnetic properties of the superoxide radical adduct of DMPO in water: elucidation by theoretical investigations

Structure of the intersection space associated with ZIE photoisomerization of retinal in rhodopsin proteins

Structure, initial excited-state relaxation, and energy storage of rhodopsin resolved at the multiconfigurational perturbation theory level

Systematic Theoretical Investigation on the Light Emitter of Firefly

The Molecular Mechanism of Thermal Noise in Rod Photoreceptors ⬇️

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

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

The amide bond: pitfalls and drawbacks of the link atom scheme

The chemistry of bioluminescence: an analysis of chemical functionalities.

The color of rhodopsins at the ab initio multiconfigurational perturbation theory resolution

Theoretical Study of the Photochemical Initiation in Nitroxide-Mediated Photopolymerization

Theoretical study of the photochemical generation of triplet acetophenone

Toward a computational photobiology

Towards an accurate treatment of σ∗←σ transitions: Moving onto

Tracking the excited-state time evolution of the visual pigment with multiconfigurational quantum chemistry

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

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

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