Igor Schapiro
Igor Schapiro
Senior Lecturer (eq. Assistant Professor), The Hebrew University of Jerusalem
Geverifieerd e-mailadres voor mail.huji.ac.il - Homepage
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Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
F Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ...
Journal of computational chemistry 37 (5), 506-541, 2016
9312016
The ultrafast photoisomerizations of rhodopsin and bathorhodopsin are modulated by bond length alternation and HOOP driven electronic effects
I Schapiro, MN Ryazantsev, LM Frutos, N Ferré, R Lindh, M Olivucci
Journal of the American Chemical Society 133 (10), 3354-3364, 2011
1492011
Retinal isomerization in bacteriorhodopsin captured by a femtosecond x-ray laser
P Nogly, T Weinert, D James, S Carbajo, D Ozerov, A Furrer, D Gashi, ...
Science 361 (6398), 2018
1272018
Dynamic electron correlation effects on the ground state potential energy surface of a retinal chromophore model
S Gozem, M Huntress, I Schapiro, R Lindh, AA Granovsky, C Angeli, ...
Journal of chemical theory and computation 8 (11), 4069-4080, 2012
1182012
Theory and simulation of the ultrafast double-bond isomerization of biological chromophores
S Gozem, HL Luk, I Schapiro, M Olivucci
Chemical reviews 117 (22), 13502-13565, 2017
1002017
The molecular mechanism of thermal noise in rod photoreceptors
S Gozem, I Schapiro, N Ferré, M Olivucci
Science 337 (6099), 1225-1228, 2012
892012
Assessment of approximate coupled-cluster and algebraic-diagrammatic-construction methods for ground-and excited-state reaction paths and the conical-intersection seam of a …
D Tuna, D Lefrancois, Ł Wolański, S Gozem, I Schapiro, T Andruniów, ...
Journal of chemical theory and computation 11 (12), 5758-5781, 2015
882015
OpenMolcas: From source code to insight
I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ...
Journal of chemical theory and computation 15 (11), 5925-5964, 2019
852019
Assessment of n-electron valence state perturbation theory for vertical excitation energies
I Schapiro, K Sivalingam, F Neese
Journal of chemical theory and computation 9 (8), 3567-3580, 2013
772013
Assessment of density functional theory for describing the correlation effects on the ground and excited state potential energy surfaces of a retinal chromophore model
M Huix-Rotllant, M Filatov, S Gozem, I Schapiro, M Olivucci, N Ferré
Journal of chemical theory and computation 9 (9), 3917-3932, 2013
742013
Electronic Structures of Octahedral Ni (II) Complexes with “Click” Derived Triazole Ligands: A Combined Structural, Magnetometric, Spectroscopic, and Theoretical Study
D Schweinfurth, J Krzystek, I Schapiro, S Demeshko, J Klein, J Telser, ...
Inorganic chemistry 52 (12), 6880-6892, 2013
662013
Using the computer to understand the chemistry of conical intersections
I Schapiro, F Melaccio, EN Laricheva, M Olivucci
Photochemical & Photobiological Sciences 10 (6), 867-886, 2011
652011
Mechanistic origin of the vibrational coherence accompanying the photoreaction of biomimetic molecular switches
J Léonard, I Schapiro, J Briand, S Fusi, RR Paccani, M Olivucci, S Haacke
Chemistry-A European Journal 18 (48), 15296-15304, 2012
492012
Bicycle-pedal isomerization in a rhodopsin chromophore model
I Schapiro, O Weingart, V Buss
Journal of the American Chemical Society 131 (1), 16-17, 2009
492009
Photochemistry of visual pigment chromophore models by ab initio molecular dynamics
O Weingart, I Schapiro, V Buss
The Journal of Physical Chemistry B 111 (14), 3782-3788, 2007
482007
Directionality of double-bond photoisomerization dynamics induced by a single stereogenic center
G Marchand, J Eng, I Schapiro, A Valentini, LM Frutos, E Pieri, M Olivucci, ...
The journal of physical chemistry letters 6 (4), 599-604, 2015
402015
Computational photobiology and beyond
I Schapiro, MN Ryazantsev, WJ Ding, MM Huntress, F Melaccio, ...
Australian journal of chemistry 63 (3), 413-429, 2010
402010
Evidence for a vibrational phase-dependent isotope effect on the photochemistry of vision
C Schnedermann, X Yang, M Liebel, KM Spillane, J Lugtenburg, ...
Nature chemistry 10 (4), 449-455, 2018
312018
Toward an understanding of the retinal chromophore in rhodopsin mimics
MM Huntress, S Gozem, KR Malley, AE Jailaubekov, C Vasileiou, ...
The Journal of Physical Chemistry B 117 (35), 10053-10070, 2013
292013
ORCA, version 3.0
F Neese, F Wennmohs, U Becker, D Bykov, D Ganyushin, A Hansen, ...
Max Planck Institute for Chemical Energy Conversion, Mülheim/Ruhr, Germany, 2014
282014
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