Lista de obras - Igor Schapiro - Dominio Público Uruguay

15N photo-CIDNP MAS NMR analysis of reaction centers of Chloracidobacterium thermophilum.

artículo científico publicado en 2018

A QM/MM study of the initial excited state dynamics of green-absorbing proteorhodopsin

artículo científico publicado en 2018

A comprehensive benchmark of the XMS-CASPT2 method for the photochemistry of a retinal chromophore model

scholarly article by Saumik Sen published in August 2018

A conical intersection controls the deactivation of the bacterial luciferase fluorophore

artículo científico publicado en 2014

A subgroup of light-driven sodium pumps with an additional Schiff base counterion

artículo científico publicado en 2024

A surface hopping algorithm for nonadiabatic minimum energy path calculations

artículo científico publicado en 2015

Ab Initio Investigation of Photochemical Reaction Mechanisms: From Isolated Molecules to Complex Environments

Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground- and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model

artículo científico publicado en 2015

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

Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies

artículo científico publicado en 2013

Bicycle-pedal isomerization in a rhodopsin chromophore model

artículo científico publicado en 2009

Bond torsion affects the product distribution in the photoreaction of retinal model chromophores

artículo científico publicado en 2005

Coherent photoisomerization and quantum yield of biomimetic molecular switches

Computational Photobiology and Beyond

article published in 2010

Computational Photochemistry and Photobiology

Cover Picture: Mechanistic Origin of the Vibrational Coherence Accompanying the Photoreaction of Biomimetic Molecular Switches (Chem. Eur. J. 48/2012)

Different hydrogen bonding environments of the retinal protonated Schiff base control the photoisomerization in channelrhodopsin-2

Directionality of Double-Bond Photoisomerization Dynamics Induced by a Single Stereogenic Center

artículo científico publicado en 2015

Disequilibrating azobenzenes by visible-light sensitization under confinement

artículo científico publicado en 2023

Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model

artículo científico publicado en 2012

Dynamic Properties of the Photosensory Domain of Deinococcus radiodurans Bacteriophytochrome

scientific article published on 21 February 2020

Electronic structures of octahedral Ni(II) complexes with "click" derived triazole ligands: a combined structural, magnetometric, spectroscopic, and theoretical study

artículo científico publicado en 2013

Evidence for a vibrational phase-dependent isotope effect on the photochemistry of vision

artículo científico publicado en 2018

Excitation Energies of Canonical Nucleobases Computed by Multiconfigurational Perturbation Theories

artículo científico

Fast excited-state deactivation in N(5)-ethyl-4a-hydroxyflavin pseudobase

artículo científico publicado en 2011

Femtosecond-to-millisecond structural changes in a light-driven sodium pump

scientific article published on 20 May 2020

Frontiers in Multiscale Modelling of Photoreceptor Proteins

artículo científico publicado en 2020

Guiding a divergent reaction by photochemical control: bichromatic selective access to levulinates and butenolides.

artículo científico publicado en 2017

Initial excited-state dynamics of an N-alkylated indanylidene-pyrroline (NAIP) rhodopsin analog

artículo científico publicado en 2014

Intramolecular Proton Transfer Controls Protein Structural Changes in Phytochrome

scientific article published on 28 February 2020

Ir(III)-PC(sp3)P Bifunctional Catalysts for Production of H2 by Dehydrogenation of Formic Acid: Experimental and Theoretical Study

Light induced charge and energy transport in nucleic acids and proteins: general discussion

artículo científico publicado en 2018

Light induced damage and repair in nucleic acids and proteins: general discussion

artículo científico publicado en 2018

Matrix isolation and computational studies of the CF2I radical

Mechanism of excited state deactivation of indan-1-ylidene and fluoren-9-ylidene malononitriles

artículo científico publicado en 2016

Mechanistic origin of the vibrational coherence accompanying the photoreaction of biomimetic molecular switches

artículo científico publicado en 2012

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

NeoR, a near-infrared absorbing rhodopsin

scientific article published on 10 November 2020

OpenMolcas: From Source Code to Insight

artículo científico publicado en 2019

Photochemistry of Visual Pigment Chromophore Models by Ab Initio Molecular Dynamics

artículo científico publicado en 2007

Photocrosslinking between nucleic acids and proteins: general discussion

artículo científico publicado en 2018

Probing vibrationally mediated ultrafast excited-state reaction dynamics with multireference (CASPT2) trajectories

artículo científico publicado en 2013

QM/MM Benchmarking of Cyanobacteriochrome Slr1393g3 Absorption Spectra

artículo científico publicado en 2019

Retinal isomerization in bacteriorhodopsin captured by a femtosecond x-ray laser

scientific article published on 14 June 2018

Rhodopsins carrying modified chromophores – the ‘making of’, structural modelling and their light-induced reactivity

artículo científico publicado en 2016

SORCI for photochemical and thermal reaction paths: A benchmark study

article published in 2014

Signal transduction in light-oxygen-voltage receptors lacking the active-site glutamine

artículo científico publicado en 2022

Space and Time Evolution of the Electrostatic Potential During the Activation of a Visual Pigment.

artículo científico publicado en 2016

Spectroscopic Properties of Lumiflavin: A Quantum Chemical Study

Spin-chemical effects on intramolecular photoinduced charge transfer reactions in bisphenanthroline copper(i)-viologen dyad assemblies

scientific article published on 12 May 2020

Structural Factors Determining the Absorption Spectrum of Channelrhodopsins: A Case Study of the Chimera C1C2

artículo científico publicado en 2021

Structural elements regulating the photochromicity in a cyanobacteriochrome

artículo científico publicado en 2020

Structure of the photochemical reaction path populated via promotion of CF(2)I(2) into its first excited state

artículo científico publicado en 2009

Synthesis, spectroscopy and QM/MM simulations of a biomimetic ultrafast light-driven molecular motor

artículo científico publicado en 2019

The Effective Conjugation Length Is Responsible for the Red/Green Spectral Tuning in the Cyanobacteriochrome Slr1393g3

artículo científico publicado en 2019

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 Origin of Bond Selectivity and Excited-State Reactivity in Retinal Analogues

artículo científico publicado en 2016

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 interplay between chromophore and protein determines the extended excited state dynamics in a single-domain phytochrome

artículo científico publicado en 2020

Theory and Simulation of the Ultrafast Double-Bond Isomerization of Biological Chromophores

artículo científico publicado en 2017

Toward an understanding of the retinal chromophore in rhodopsin mimics

artículo científico publicado en 2013

Ultrafast Backbone Protonation in Channelrhodopsin-1 Captured by Polarization Resolved Fs Vis-pump-IR-Probe Spectroscopy and Computational Methods

artículo científico publicado en 2020

Ultrafast photochemistry of anabaena sensory rhodopsin: experiment and theory

artículo científico publicado en 2013

Using the computer to understand the chemistry of conical intersections

artículo científico

Lista de obras de Igor Schapiro

15N photo-CIDNP MAS NMR analysis of reaction centers of Chloracidobacterium thermophilum.

A QM/MM study of the initial excited state dynamics of green-absorbing proteorhodopsin

A comprehensive benchmark of the XMS-CASPT2 method for the photochemistry of a retinal chromophore model

A conical intersection controls the deactivation of the bacterial luciferase fluorophore

A subgroup of light-driven sodium pumps with an additional Schiff base counterion

A surface hopping algorithm for nonadiabatic minimum energy path calculations

Ab Initio Investigation of Photochemical Reaction Mechanisms: From Isolated Molecules to Complex Environments

Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground- and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model

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

Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies

Bicycle-pedal isomerization in a rhodopsin chromophore model

Bond torsion affects the product distribution in the photoreaction of retinal model chromophores

Coherent photoisomerization and quantum yield of biomimetic molecular switches

Computational Photobiology and Beyond

Computational Photochemistry and Photobiology

Cover Picture: Mechanistic Origin of the Vibrational Coherence Accompanying the Photoreaction of Biomimetic Molecular Switches (Chem. Eur. J. 48/2012)

Different hydrogen bonding environments of the retinal protonated Schiff base control the photoisomerization in channelrhodopsin-2

Directionality of Double-Bond Photoisomerization Dynamics Induced by a Single Stereogenic Center

Disequilibrating azobenzenes by visible-light sensitization under confinement

Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model

Dynamic Properties of the Photosensory Domain of Deinococcus radiodurans Bacteriophytochrome

Electronic structures of octahedral Ni(II) complexes with "click" derived triazole ligands: a combined structural, magnetometric, spectroscopic, and theoretical study

Evidence for a vibrational phase-dependent isotope effect on the photochemistry of vision

Excitation Energies of Canonical Nucleobases Computed by Multiconfigurational Perturbation Theories

Fast excited-state deactivation in N(5)-ethyl-4a-hydroxyflavin pseudobase

Femtosecond-to-millisecond structural changes in a light-driven sodium pump

Frontiers in Multiscale Modelling of Photoreceptor Proteins

Guiding a divergent reaction by photochemical control: bichromatic selective access to levulinates and butenolides.

Initial excited-state dynamics of an N-alkylated indanylidene-pyrroline (NAIP) rhodopsin analog

Intramolecular Proton Transfer Controls Protein Structural Changes in Phytochrome

Ir(III)-PC(sp3)P Bifunctional Catalysts for Production of H2 by Dehydrogenation of Formic Acid: Experimental and Theoretical Study

Light induced charge and energy transport in nucleic acids and proteins: general discussion

Light induced damage and repair in nucleic acids and proteins: general discussion

Matrix isolation and computational studies of the CF2I radical

Mechanism of excited state deactivation of indan-1-ylidene and fluoren-9-ylidene malononitriles

Mechanistic origin of the vibrational coherence accompanying the photoreaction of biomimetic molecular switches

Modern quantum chemistry with [Open]Molcas

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

NeoR, a near-infrared absorbing rhodopsin

OpenMolcas: From Source Code to Insight

Photochemistry of Visual Pigment Chromophore Models by Ab Initio Molecular Dynamics

Photocrosslinking between nucleic acids and proteins: general discussion

Probing vibrationally mediated ultrafast excited-state reaction dynamics with multireference (CASPT2) trajectories

QM/MM Benchmarking of Cyanobacteriochrome Slr1393g3 Absorption Spectra

Retinal isomerization in bacteriorhodopsin captured by a femtosecond x-ray laser

Rhodopsins carrying modified chromophores – the ‘making of’, structural modelling and their light-induced reactivity

SORCI for photochemical and thermal reaction paths: A benchmark study

Signal transduction in light-oxygen-voltage receptors lacking the active-site glutamine

Space and Time Evolution of the Electrostatic Potential During the Activation of a Visual Pigment.

Spectroscopic Properties of Lumiflavin: A Quantum Chemical Study

Spin-chemical effects on intramolecular photoinduced charge transfer reactions in bisphenanthroline copper(i)-viologen dyad assemblies

Structural Factors Determining the Absorption Spectrum of Channelrhodopsins: A Case Study of the Chimera C1C2

Structural elements regulating the photochromicity in a cyanobacteriochrome

Structure of the photochemical reaction path populated via promotion of CF(2)I(2) into its first excited state

Synthesis, spectroscopy and QM/MM simulations of a biomimetic ultrafast light-driven molecular motor

The Effective Conjugation Length Is Responsible for the Red/Green Spectral Tuning in the Cyanobacteriochrome Slr1393g3

The Molecular Mechanism of Thermal Noise in Rod Photoreceptors ⬇️

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

The Origin of Bond Selectivity and Excited-State Reactivity in Retinal Analogues

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

The interplay between chromophore and protein determines the extended excited state dynamics in a single-domain phytochrome

Theory and Simulation of the Ultrafast Double-Bond Isomerization of Biological Chromophores

Toward an understanding of the retinal chromophore in rhodopsin mimics

Ultrafast Backbone Protonation in Channelrhodopsin-1 Captured by Polarization Resolved Fs Vis-pump-IR-Probe Spectroscopy and Computational Methods

Ultrafast photochemistry of anabaena sensory rhodopsin: experiment and theory

Using the computer to understand the chemistry of conical intersections