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List of works by Igor Schapiro

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

scientific article published on 30 March 2018

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

scientific article

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

scientific article published on 14 July 2014

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

scientific article published in 2024

A surface hopping algorithm for nonadiabatic minimum energy path calculations

scientific article published on 6 January 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

scientific article published on 13 November 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

scientific article published on 13 August 2013

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

scientific article published on 31 July 2013

Bicycle-pedal isomerization in a rhodopsin chromophore model

scientific article

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

scientific article

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

scientific article published on 29 January 2015

Disequilibrating azobenzenes by visible-light sensitization under confinement

scientific article published on 21 September 2023

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

scientific article published on 24 September 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.

scientific article published on 23 May 2013

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

scientific article published on 19 March 2018

Excitation Energies of Canonical Nucleobases Computed by Multiconfigurational Perturbation Theories

scientific article published on May 2017

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

scientific article published on 9 May 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

scientific article published on 28 December 2020

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

scientific article published on 18 December 2017

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

scientific article

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

scientific article published on 05 April 2018

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

scientific article published on 04 April 2018

Matrix isolation and computational studies of the CF2I radical

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

scientific article

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

scientific article published on 6 November 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

scientific article (publication date: 12 November 2015)

NeoR, a near-infrared absorbing rhodopsin

scientific article published on 10 November 2020

OpenMolcas: From Source Code to Insight

scientific article published on 01 October 2019

Photochemistry of Visual Pigment Chromophore Models by Ab Initio Molecular Dynamics

scientific article published on 23 March 2007

Photocrosslinking between nucleic acids and proteins: general discussion

scientific article published on 04 April 2018

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

scientific article published on 23 October 2013

QM/MM Benchmarking of Cyanobacteriochrome Slr1393g3 Absorption Spectra

scientific article published on 03 May 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

scientific article published on 01 February 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

scientific article published on 12 May 2022

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

scientific article published on 20 June 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

scientific article published on 13 July 2021

Structural elements regulating the photochromicity in a cyanobacteriochrome

scientific article published on 21 January 2020

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

scientific article published in October 2009

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

scientific article published on 26 July 2019

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

scientific article published on 24 January 2019

The Molecular Mechanism of Thermal Noise in Rod Photoreceptors ⬇️

scientific article published on September 7, 2012

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

scientific article published in 2023

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

scientific article

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

scientific article published on February 22, 2011

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

scientific article published on 26 June 2020

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

scientific article published on 30 October 2017

Toward an understanding of the retinal chromophore in rhodopsin mimics

scientific article published on 26 August 2013

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

scientific article published on 14 February 2020

Ultrafast photochemistry of anabaena sensory rhodopsin: experiment and theory

scientific article published on 5 October 2013

Using the computer to understand the chemistry of conical intersections

scientific article published on 04 March 2011

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