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Igor Schapiro
Igor Schapiro
Associate Professor, The Hebrew University of Jerusalem
Verified email at mail.huji.ac.il - Homepage
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Cited by
Year
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
14662016
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
7462019
Modern quantum chemistry with [Open] Molcas
F Aquilante, J Autschbach, A Baiardi, S Battaglia, VA Borin, LF Chibotaru, ...
The Journal of Chemical Physics 152 (21), 2020
3422020
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), eaat0094, 2018
3322018
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
2662017
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
1982011
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
1602012
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
1452013
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
1432015
Femtosecond-to-millisecond structural changes in a light-driven sodium pump
P Skopintsev, D Ehrenberg, T Weinert, D James, RK Kar, PJM Johnson, ...
Nature 583 (7815), 314-318, 2020
1382020
The molecular mechanism of thermal noise in rod photoreceptors
S Gozem, I Schapiro, N Ferré, M Olivucci
Science 337 (6099), 1225-1228, 2012
1212012
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
1052013
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
922011
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
892013
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
882018
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
882018
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
G Li Manni, I Fdez. Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ...
Journal of Chemical Theory and Computation, 2023
692023
Structural elements regulating the photochromicity in a cyanobacteriochrome
X Xu, A Höppner, C Wiebeler, KH Zhao, I Schapiro, W Gärtner
Proceedings of the National Academy of Sciences 117 (5), 2432-2440, 2020
652020
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
642015
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
642012
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