Igor Schapiro - Publications

Hebrew University, Jerusalem, Jerusalem, Israel 

45 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Lazorski MS, Schapiro I, Gaddie RS, Lehnig AP, Atanasov M, Neese F, Steiner UE, Elliott CM. Spin-chemical effects on intramolecular photoinduced charge transfer reactions in bisphenanthroline copper(i)-viologen dyad assemblies. Chemical Science. 11: 5511-5525. PMID 32874494 DOI: 10.1039/d0sc00830c  0.72
2020 Slavov C, Fischer T, Barnoy A, Shin H, Rao AG, Wiebeler C, Zeng X, Sun Y, Xu Q, Gutt A, Zhao KH, Gärtner W, Yang X, Schapiro I, Wachtveitl J. The interplay between chromophore and protein determines the extended excited state dynamics in a single-domain phytochrome. Proceedings of the National Academy of Sciences of the United States of America. PMID 32591422 DOI: 10.1073/pnas.1921706117  1
2020 Aquilante F, Autschbach J, Baiardi A, Battaglia S, Borin VA, Chibotaru LF, Conti I, De Vico L, Delcey M, Fdez Galván I, Ferré N, Freitag L, Garavelli M, Gong X, Knecht S, ... ... Schapiro I, et al. Modern quantum chemistry with [Open]Molcas. The Journal of Chemical Physics. 152: 214117. PMID 32505150 DOI: 10.1063/5.0004835  1
2020 Skopintsev P, Ehrenberg D, Weinert T, James D, Kar RK, Johnson PJM, Ozerov D, Furrer A, Martiel I, Dworkowski F, Nass K, Knopp G, Cirelli C, Arrell C, Gashi D, ... ... Schapiro I, et al. Femtosecond-to-millisecond structural changes in a light-driven sodium pump. Nature. PMID 32499654 DOI: 10.1038/s41586-020-2307-8  0.48
2020 Lansky S, Salama R, Shulami S, Lavid N, Sen S, Schapiro I, Shoham Y, Shoham G. Carbohydrate binding capability and functional conformational changes of AbnE, an arabino-oligosaccharide binding protein. Journal of Molecular Biology. PMID 32067952 DOI: 10.1016/j.jmb.2020.01.041  0.52
2020 Battocchio G, González R, Rao AG, Schapiro I, Mroginski MA. Dynamic Properties of the Photosensory Domain of Bacteriophytochrome. The Journal of Physical Chemistry. B. PMID 31999119 DOI: 10.1021/acs.jpcb.0c00612  0.44
2020 Xu X, Port A, Wiebeler C, Zhao KH, Schapiro I, Gärtner W. Structural elements regulating the photochromicity in a cyanobacteriochrome. Proceedings of the National Academy of Sciences of the United States of America. PMID 31964827 DOI: 10.1073/pnas.1910208117  1
2019 Ding Y, Kiryutin AS, Yurkovskaya AV, Sosnovsky DV, Sagdeev RZ, Bannister S, Kottke T, Kar RK, Schapiro I, Ivanov KL, Matysik J. Nuclear spin-hyperpolarization generated in a flavoprotein under illumination: experimental field-dependence and theoretical level crossing analysis. Scientific Reports. 9: 18436. PMID 31804538 DOI: 10.1038/s41598-019-54671-4  0.48
2019 Fernández Galván I, Vacher M, Alavi A, Angeli C, Aquilante F, Autschbach J, Bao JJ, Bokarev SI, Bogdanov NA, Carlson RK, Chibotaru LF, Creutzberg J, Dattani N, Delcey MG, Dong SS, ... ... Schapiro I, et al. OpenMolcas: From source code to insight. Journal of Chemical Theory and Computation. PMID 31509407 DOI: 10.1021/acs.jctc.9b00532  0.8
2019 Schapiro I, Gueye M, Paolino M, Fusi S, Marchand G, Haacke S, Martin ME, Huntress M, Vysotskiy VP, Veryazov V, Léonard J, Olivucci M. Synthesis, spectroscopy and QM/MM simulations of a biomimetic ultrafast light-driven molecular motor. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. PMID 31347633 DOI: 10.1039/c9pp00223e  0.8
2019 Wiebeler C, Schapiro I. QM/MM Benchmarking of Cyanobacteriochrome Slr1393g3 Absorption Spectra. Molecules (Basel, Switzerland). 24. PMID 31058803 DOI: 10.3390/molecules24091720  1
2018 Wiebeler C, Rao AG, Gärtner W, Schapiro I. The Effective Conjugation Length Is Responsible for the Red/Green Spectral Tuning in the Cyanobacteriochrome Slr1393g3. Angewandte Chemie (International Ed. in English). PMID 30508317 DOI: 10.1002/anie.201810266  1
2018 Kar RK, Borin V, Ding Y, Matysik J, Schapiro I. Spectroscopic Properties of Lumiflavin: A Quantum Chemical Study. Photochemistry and Photobiology. PMID 30257038 DOI: 10.1111/php.13023  0.76
2018 Nogly P, Weinert T, James D, Carbajo S, Ozerov D, Furrer A, Gashi D, Borin V, Skopintsev P, Jaeger K, Nass K, Båth P, Bosman R, Koglin J, Seaberg M, ... ... Schapiro I, et al. Retinal isomerization in bacteriorhodopsin captured by a femtosecond x-ray laser. Science (New York, N.Y.). PMID 29903883 DOI: 10.1126/science.aat0094  0.76
2018 Sutar RL, Sen S, Eivgi O, Segalovich G, Schapiro I, Reany O, Lemcoff NG. Guiding a divergent reaction by photochemical control: bichromatic selective access to levulinates and butenolides. Chemical Science. 9: 1368-1374. PMID 29675185 DOI: 10.1039/c7sc05094a  0.52
2018 Zill JC, He Z, Tank M, Ferlez BH, Canniffe DP, Lahav Y, Bellstedt P, Alia A, Schapiro I, Golbeck JH, Bryant DA, Matysik J. N photo-CIDNP MAS NMR analysis of reaction centers of Chloracidobacterium thermophilum. Photosynthesis Research. PMID 29603082 DOI: 10.1007/s11120-018-0504-1  0.48
2018 Borin VA, Wiebeler C, Schapiro I. A QM/MM study of the initial excited state dynamics of green-absorbing proteorhodopsin. Faraday Discussions. 207: 137-152. PMID 29393940 DOI: 10.1039/c7fd00198c  1
2017 Gozem S, Luk HL, Schapiro I, Olivucci M. Theory and Simulation of the Ultrafast Double-Bond Isomerization of Biological Chromophores. Chemical Reviews. PMID 29083892 DOI: 10.1021/acs.chemrev.7b00177  0.8
2017 Schapiro I, Weingart O. Introduction-Festschrift in Honor of Prof. Volker Buß. Photochemistry and Photobiology. 93: 1335. PMID 29067706 DOI: 10.1111/php.12850  0.72
2017 Braslavsky SE, Matysik J, Schapiro I. Introduction, Festschrift in honor of Wolfgang Gärtner. Photochemistry and Photobiology. 93: 640-641. PMID 28500707 DOI: 10.1111/php.12782  0.48
2017 Wiebeler C, Borin V, Sanchez de Araújo AV, Schapiro I, Borin AC. Excitation Energies of Canonical Nucleobases Computed by Multiconfigurational Perturbation Theories. Photochemistry and Photobiology. 93: 888-902. PMID 28500703 DOI: 10.1111/php.12765  1
2016 Estrada LA, Francés-Monerris A, Schapiro I, Olivucci M, Roca-Sanjuán D. Mechanism of excited state deactivation of indan-1-ylidene and fluoren-9-ylidene malononitriles. Physical Chemistry Chemical Physics : Pccp. PMID 27878166 DOI: 10.1039/c6cp05231b  0.8
2016 Melaccio F, Calimet N, Schapiro I, Valentini A, Cecchini M, Olivucci M. Space and Time Evolution of the Electrostatic Potential During the Activation of a Visual Pigment. The Journal of Physical Chemistry Letters. PMID 27322155 DOI: 10.1021/acs.jpclett.6b00977  0.8
2016 Ockenfels A, Schapiro I, Gärtner W. Rhodopsins carrying modified chromophores--the 'making of', structural modelling and their light-induced reactivity. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. 15: 297-308. PMID 26860474 DOI: 10.1039/c5pp00322a  0.44
2015 Tuna D, Lefrancois D, Wolański Ł, Gozem S, Schapiro I, Andruniów T, Dreuw A, Olivucci M. 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. Journal of Chemical Theory and Computation. 11: 5758-81. PMID 26642989 DOI: 10.1021/acs.jctc.5b00022  0.44
2015 Aquilante F, Autschbach J, Carlson RK, Chibotaru LF, Delcey MG, De Vico L, Fdez Galván I, Ferré N, Frutos LM, Gagliardi L, Garavelli M, Giussani A, Hoyer CE, Li Manni G, Lischka H, ... ... Schapiro I, et al. Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. Journal of Computational Chemistry. PMID 26561362 DOI: 10.1002/jcc.24221  0.44
2015 Marchand G, Eng J, Schapiro I, Valentini A, Frutos LM, Pieri E, Olivucci M, Léonard J, Gindensperger E. Directionality of Double-Bond Photoisomerization Dynamics Induced by a Single Stereogenic Center. The Journal of Physical Chemistry Letters. 6: 599-604. PMID 26262473 DOI: 10.1021/jz502644h  0.8
2015 Schapiro I, Roca-Sanjuán D, Lindh R, Olivucci M. A surface hopping algorithm for nonadiabatic minimum energy path calculations. Journal of Computational Chemistry. 36: 312-20. PMID 25564760 DOI: 10.1002/jcc.23805  0.8
2014 Schapiro I, Fusi S, Olivucci M, Andruniów T, Sasidharanpillai S, Loppnow GR. Initial excited-state dynamics of an N-alkylated indanylidene-pyrroline (NAIP) rhodopsin analog. The Journal of Physical Chemistry. B. 118: 12243-50. PMID 25255466 DOI: 10.1021/jp508060z  0.44
2014 Gozem S, Mirzakulova E, Schapiro I, Melaccio F, Glusac KD, Olivucci M. A conical intersection controls the deactivation of the bacterial luciferase fluorophore. Angewandte Chemie (International Ed. in English). 53: 9870-5. PMID 25045117 DOI: 10.1002/anie.201404011  0.8
2013 Huix-Rotllant M, Filatov M, Gozem S, Schapiro I, Olivucci M, Ferré N. Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model. Journal of Chemical Theory and Computation. 9: 3917-32. PMID 26592387 DOI: 10.1021/ct4003465  0.8
2013 Schapiro I, Sivalingam K, Neese F. Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies. Journal of Chemical Theory and Computation. 9: 3567-80. PMID 26584112 DOI: 10.1021/ct400136y  0.72
2013 El-Khoury PZ, Joseph S, Schapiro I, Gozem S, Olivucci M, Tarnovsky AN. Probing vibrationally mediated ultrafast excited-state reaction dynamics with multireference (CASPT2) trajectories. The Journal of Physical Chemistry. A. 117: 11271-5. PMID 24001155 DOI: 10.1021/jp408441w  0.8
2013 Huntress MM, Gozem S, Malley KR, Jailaubekov AE, Vasileiou C, Vengris M, Geiger JH, Borhan B, Schapiro I, Larsen DS, Olivucci M. Toward an understanding of the retinal chromophore in rhodopsin mimics. The Journal of Physical Chemistry. B. 117: 10053-70. PMID 23971945 DOI: 10.1021/jp305935t  0.44
2013 Schweinfurth D, Krzystek J, Schapiro I, Demeshko S, Klein J, Telser J, Ozarowski A, Su CY, Meyer F, Atanasov M, Neese F, Sarkar B. Electronic structures of octahedral Ni(II) complexes with "click" derived triazole ligands: a combined structural, magnetometric, spectroscopic, and theoretical study. Inorganic Chemistry. 52: 6880-92. PMID 23701709 DOI: 10.1021/ic3026123  0.72
2012 Gozem S, Huntress M, Schapiro I, Lindh R, Granovsky AA, Angeli C, Olivucci M. Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model. Journal of Chemical Theory and Computation. 8: 4069-4080. PMID 26605574 DOI: 10.1021/ct3003139  0.8
2012 Léonard J, Schapiro I, Briand J, Fusi S, Paccani RR, Olivucci M, Haacke S. Mechanistic origin of the vibrational coherence accompanying the photoreaction of biomimetic molecular switches. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 15296-304. PMID 23132675 DOI: 10.1002/chem.201201430  0.44
2012 Gozem S, Schapiro I, Ferré N, Olivucci M. The molecular mechanism of thermal noise in rod photoreceptors. Science (New York, N.Y.). 337: 1225-8. PMID 22955833 DOI: 10.1126/science.1220461  0.8
2011 Zhou D, Mirzakulova E, Khatmullin R, Schapiro I, Olivucci M, Glusac KD. Fast excited-state deactivation in N(5)-ethyl-4a-hydroxyflavin pseudobase. The Journal of Physical Chemistry. B. 115: 7136-43. PMID 21553832 DOI: 10.1021/jp201903h  0.8
2011 Schapiro I, Melaccio F, Laricheva EN, Olivucci M. Using the computer to understand the chemistry of conical intersections. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. 10: 867-86. PMID 21373700 DOI: 10.1039/c0pp00290a  0.8
2011 Schapiro I, Ryazantsev MN, Frutos LM, Ferré N, Lindh R, Olivucci M. The ultrafast photoisomerizations of rhodopsin and bathorhodopsin are modulated by bond length alternation and HOOP driven electronic effects Journal of the American Chemical Society. 133: 3354-3364. PMID 21341699 DOI: 10.1021/ja1056196  0.44
2009 El-Khoury PZ, Tarnovsky AN, Schapiro I, Ryazantsev MN, Olivucci M. Structure of the photochemical reaction path populated via promotion of CF(2)I(2) into its first excited state. The Journal of Physical Chemistry. A. 113: 10767-71. PMID 19711974 DOI: 10.1021/jp902873h  0.8
2009 Schapiro I, Weingart O, Buss V. Bicycle-pedal isomerization in a rhodopsin chromophore model. Journal of the American Chemical Society. 131: 16-7. PMID 19072155 DOI: 10.1021/ja805586z  0.72
2007 Weingart O, Schapiro I, Buss V. Photochemistry of visual pigment chromophore models by ab initio molecular dynamics. The Journal of Physical Chemistry. B. 111: 3782-8. PMID 17388554 DOI: 10.1021/jp0683216  0.72
2006 Weingart O, Schapiro I, Buss V. Bond torsion affects the product distribution in the photoreaction of retinal model chromophores. Journal of Molecular Modeling. 12: 713-21. PMID 16283119 DOI: 10.1007/s00894-005-0040-8  0.72
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