| Year |
Citation |
Score |
| 2023 |
Gemen J, Church JR, Ruoko TP, Durandin N, Białek MJ, Weißenfels M, Feller M, Kazes M, Odaybat M, Borin VA, Kalepu R, Diskin-Posner Y, Oron D, Fuchter MJ, Priimagi A, ... Schapiro I, et al. Disequilibrating azobenzenes by visible-light sensitization under confinement. Science (New York, N.Y.). 381: 1357-1363. PMID 37733864 DOI: 10.1126/science.adh9059 |
0.762 |
|
| 2023 |
Buhrke D, Lahav Y, Rao A, Ruf J, Schapiro I, Hamm P. Transient 2D IR Spectroscopy and Multiscale Simulations Reveal Vibrational Couplings in the Cyanobacteriochrome Slr1393-g3. Journal of the American Chemical Society. PMID 37450891 DOI: 10.1021/jacs.3c00896 |
0.605 |
|
| 2023 |
Ricardi N, González-Espinoza CE, Adam S, Church JR, Schapiro I, Wesołowski TA. Embedding Nonrigid Solutes in an Averaged Environment: A Case Study on Rhodopsins. Journal of Chemical Theory and Computation. PMID 37441785 DOI: 10.1021/acs.jctc.3c00285 |
0.769 |
|
| 2023 |
Li Manni G, Fdez Galván I, Alavi A, Aleotti F, Aquilante F, Autschbach J, Avagliano D, Baiardi A, Bao JJ, Battaglia S, Birnoschi L, Blanco-González A, Bokarev SI, Broer R, Cacciari R, ... ... Schapiro I, et al. The OpenMolcas : A Community-Driven Approach to Advancing Computational Chemistry. Journal of Chemical Theory and Computation. PMID 37216210 DOI: 10.1021/acs.jctc.3c00182 |
0.689 |
|
| 2022 |
Rao AG, Schapiro I. Photoisomerization of phytochrome chromophore models: an XMS-CASPT2 study. Physical Chemistry Chemical Physics : Pccp. 24: 29393-29405. PMID 36468544 DOI: 10.1039/d2cp04249e |
0.608 |
|
| 2022 |
Palombo R, Barneschi L, Pedraza-González L, Padula D, Schapiro I, Olivucci M. Retinal chromophore charge delocalization and confinement explain the extreme photophysics of Neorhodopsin. Nature Communications. 13: 6652. PMID 36333283 DOI: 10.1038/s41467-022-33953-y |
0.524 |
|
| 2022 |
Filiba O, Borin VA, Schapiro I. The involvement of triplet states in the isomerization of retinaloids. Physical Chemistry Chemical Physics : Pccp. 24: 26223-26231. PMID 36278932 DOI: 10.1039/d2cp03791b |
0.784 |
|
| 2022 |
Rozenberg A, Kaczmarczyk I, Matzov D, Vierock J, Nagata T, Sugiura M, Katayama K, Kawasaki Y, Konno M, Nagasaka Y, Aoyama M, Das I, Pahima E, Church J, Adam S, ... ... Schapiro I, et al. Rhodopsin-bestrophin fusion proteins from unicellular algae form gigantic pentameric ion channels. Nature Structural & Molecular Biology. 29: 592-603. PMID 35710843 DOI: 10.1038/s41594-022-00783-x |
0.777 |
|
| 2022 |
Yang Y, Stensitzki T, Sauthof L, Schmidt A, Piwowarski P, Velazquez Escobar F, Michael N, Nguyen AD, Szczepek M, Brünig FN, Netz RR, Mroginski MA, Adam S, Bartl F, Schapiro I, et al. Ultrafast proton-coupled isomerization in the phototransformation of phytochrome. Nature Chemistry. PMID 35577919 DOI: 10.1038/s41557-022-00944-x |
0.803 |
|
| 2022 |
Dietler J, Gelfert R, Kaiser J, Borin V, Renzl C, Pilsl S, Ranzani AT, García de Fuentes A, Gleichmann T, Diensthuber RP, Weyand M, Mayer G, Schapiro I, Möglich A. Signal transduction in light-oxygen-voltage receptors lacking the active-site glutamine. Nature Communications. 13: 2618. PMID 35552382 DOI: 10.1038/s41467-022-30252-4 |
0.731 |
|
| 2022 |
Church JR, Amoyal GS, Borin VA, Adam S, Olsen JMH, Schapiro I. Deciphering the Spectral Tuning Mechanism in Proteorhodopsin: The Dominant Role of Electrostatics Instead of Chromophore Geometry. Chemistry (Weinheim An Der Bergstrasse, Germany). e202200139. PMID 35307890 DOI: 10.1002/chem.202200139 |
0.795 |
|
| 2022 |
Mous S, Gotthard G, Ehrenberg D, Sen S, Weinert T, Johnson PJM, James D, Nass K, Furrer A, Kekilli D, Ma P, Brünle S, Casadei CM, Martiel I, Dworkowski F, ... ... Schapiro I, et al. Dynamics and mechanism of a light-driven chloride pump. Science (New York, N.Y.). eabj6663. PMID 35113649 DOI: 10.1126/science.abj6663 |
0.714 |
|
| 2022 |
Malakar P, Borin V, Bedi A, Schapiro I, Gidron O, Ruhman S. The impact of twisting on the intersystem crossing in acenes: an experimental and computational study. Physical Chemistry Chemical Physics : Pccp. PMID 35018908 DOI: 10.1039/d1cp05728f |
0.777 |
|
| 2021 |
Church JR, Olsen JMH, Schapiro I. The Impact of Retinal Configuration on the Protein-Chromophore Interactions in Bistable Jumping Spider Rhodopsin-1. Molecules (Basel, Switzerland). 27. PMID 35011302 DOI: 10.3390/molecules27010071 |
0.305 |
|
| 2021 |
Armon AM, Bedi A, Borin V, Schapiro I, Gidron O. Bending versus Twisting Acenes - A Computational Study. European Journal of Organic Chemistry. 2021: 5424-5429. PMID 34819798 DOI: 10.1002/ejoc.202100865 |
0.738 |
|
| 2021 |
Adam S, Wiebeler C, Schapiro I. Structural Factors Determining the Absorption Spectrum of Channelrhodopsins: A Case Study of the Chimera C1C2. Journal of Chemical Theory and Computation. PMID 34255519 DOI: 10.1021/acs.jctc.1c00160 |
0.811 |
|
| 2021 |
Riebe S, Adam S, Roy B, Maisuls I, Daniliuc CG, Dubbert J, Strassert CA, Schapiro I, Voskuhl J. Bridged Aromatic Oxo- and Thioethers with Intense Emission in Solution and the Solid State. Chemistry, An Asian Journal. PMID 34155813 DOI: 10.1002/asia.202100492 |
0.759 |
|
| 2021 |
Rao AG, Wiebeler C, Sen S, Cerutti DS, Schapiro I. Correction: Histidine protonation controls structural heterogeneity in the cyanobacteriochrome AnPixJg2. Physical Chemistry Chemical Physics : Pccp. PMID 34014244 DOI: 10.1039/d1cp90071d |
0.756 |
|
| 2021 |
Rao AG, Wiebeler C, Sen S, Cerutti DS, Schapiro I. Histidine protonation controls structural heterogeneity in the cyanobacteriochrome AnPixJg2. Physical Chemistry Chemical Physics : Pccp. 23: 7359-7367. PMID 33876095 DOI: 10.1039/d0cp05314g |
0.805 |
|
| 2021 |
Bada Juarez JF, Judge PJ, Adam S, Axford D, Vinals J, Birch J, Kwan TOC, Hoi KK, Yen HY, Vial A, Milhiet PE, Robinson CV, Schapiro I, Moraes I, Watts A. Structures of the archaerhodopsin-3 transporter reveal that disordering of internal water networks underpins receptor sensitization. Nature Communications. 12: 629. PMID 33504778 DOI: 10.1038/s41467-020-20596-0 |
0.783 |
|
| 2020 |
Mroginski MA, Adam S, Amoyal GS, Barnoy A, Bondar AN, Borin V, Church JR, Domratcheva T, Ensing B, Fanelli F, Ferré N, Filiba O, Pedraza-González L, González R, González-Espinoza CE, ... ... Schapiro I, et al. Frontiers in Multiscale Modelling of Photoreceptor Proteins. Photochemistry and Photobiology. PMID 33369749 DOI: 10.1111/php.13372 |
0.737 |
|
| 2020 |
Broser M, Spreen A, Konold PE, Peter E, Adam S, Borin V, Schapiro I, Seifert R, Kennis JTM, Bernal Sierra YA, Hegemann P. NeoR, a near-infrared absorbing rhodopsin. Nature Communications. 11: 5682. PMID 33173168 DOI: 10.1038/s41467-020-19375-8 |
0.798 |
|
| 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 |
0.471 |
|
| 2020 |
Kaufmann JCD, Krause BS, Adam S, Ritter E, Schapiro I, Hegemann P, Bartl FJ. Modulation of Light Energy Transfer from Chromophore to Protein in the Channelrhodopsin ReaChR. Biophysical Journal. PMID 32697975 DOI: 10.1016/J.Bpj.2020.06.031 |
0.795 |
|
| 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 |
0.818 |
|
| 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 |
0.766 |
|
| 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 |
0.366 |
|
| 2020 |
Stensitzki T, Adam S, Schlesinger R, Schapiro I, Heyne K. Ultrafast Backbone Protonation in Channelrhodopsin-1 Captured by Polarization Resolved Fs Vis-pump-IR-Probe Spectroscopy and Computational Methods. Molecules (Basel, Switzerland). 25. PMID 32075128 DOI: 10.3390/Molecules25040848 |
0.799 |
|
| 2020 |
Kraskov A, Nguyen AD, Goerling J, Buhrke D, Velazquez Escobar F, Fernandez Lopez M, Michael N, Sauthof L, Schmidt A, Piwowarski P, Yang Y, Stensitzki T, Adam S, Bartl F, Schapiro I, et al. Intramolecular Proton Transfer Controls Protein Structural Changes in Phytochrome. Biochemistry. PMID 32073262 DOI: 10.1021/Acs.Biochem.0C00053 |
0.793 |
|
| 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 |
0.722 |
|
| 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 |
0.611 |
|
| 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 |
0.751 |
|
| 2020 |
Kolodny Y, Fererra S, Borin V, Yochelis S, Dibenedetto CN, Mor M, Dehnel J, Remmenik S, Fanizza E, Striccoli M, Schapiro I, Lifshitz E, Paltiel Y. Tuning Quantum Dots Coupling Using Organic Linkers with Different Vibrational Modes The Journal of Physical Chemistry C. 124: 16159-16165. DOI: 10.1021/Acs.Jpcc.0C03703 |
0.754 |
|
| 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 |
0.352 |
|
| 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 |
0.717 |
|
| 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 |
0.545 |
|
| 2019 |
Wiebeler C, Schapiro I. QM/MM Benchmarking of Cyanobacteriochrome Slr1393g3 Absorption Spectra. Molecules (Basel, Switzerland). 24. PMID 31058803 DOI: 10.3390/Molecules24091720 |
0.757 |
|
| 2019 |
Ehrenberg D, Krause N, Saita M, Bamann C, Kar RK, Hoffmann K, Heinrich D, Schapiro I, Heberle J, Schlesinger R. Atomistic Insight into the Role of Threonine 127 in the Functional Mechanism of Channelrhodopsin-2 Applied Sciences. 9: 4905. DOI: 10.3390/App9224905 |
0.417 |
|
| 2019 |
Wiebeler C, Rao AG, Gärtner W, Schapiro I. Die effektive Konjugationslänge ist für die spektrale Verschiebung im rot/grün schaltenden Cyanobakteriochrom Slr1393g3 verantwortlich Angewandte Chemie. 131: 1952-1957. DOI: 10.1002/Ange.201810266 |
0.729 |
|
| 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 |
0.781 |
|
| 2018 |
Guo Y, Wolff FE, Schapiro I, Elstner M, Marazzi M. Different hydrogen bonding environments of the retinal protonated Schiff base control the photoisomerization in channelrhodopsin-2. Physical Chemistry Chemical Physics : Pccp. PMID 30362495 DOI: 10.1039/C8Cp05210G |
0.454 |
|
| 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 |
0.791 |
|
| 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 |
0.769 |
|
| 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 |
0.741 |
|
| 2018 |
Chattopadhyay A, Cogdell R, Crespo-Hernández CE, Datta A, De A, Haacke S, Hariharan M, Helliwell J, Hughes A, Improta R, Jones M, Joseph J, Karsili T, Kohler B, Krishnan R, ... ... Schapiro I, et al. Light induced charge and energy transport in nucleic acids and proteins: general discussion. Faraday Discussions. PMID 29620133 DOI: 10.1039/C8Fd90004C |
0.305 |
|
| 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 |
0.353 |
|
| 2018 |
Schnedermann C, Yang X, Liebel M, Spillane KM, Lugtenburg J, Fernández I, Valentini A, Schapiro I, Olivucci M, Kukura P, Mathies RA. Evidence for a vibrational phase-dependent isotope effect on the photochemistry of vision. Nature Chemistry. PMID 29556051 DOI: 10.1038/S41557-018-0014-Y |
0.567 |
|
| 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 |
0.796 |
|
| 2018 |
Toker Y, Langeland J, Gruber E, Kjær C, Nielsen SB, Andersen LH, Borin VA, Schapiro I. Counterion-controlled spectral tuning of the protonated Schiff-base retinal Physical Review A. 98. DOI: 10.1103/Physreva.98.043428 |
0.319 |
|
| 2018 |
Sen S, Schapiro I. A comprehensive benchmark of the XMS-CASPT2 method for the photochemistry of a retinal chromophore model Molecular Physics. 116: 2571-2582. DOI: 10.1080/00268976.2018.1501112 |
0.769 |
|
| 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 |
0.767 |
|
| 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 |
0.804 |
|
| 2017 |
Cohen S, Borin V, Schapiro I, Musa S, De-Botton S, Belkova NV, Gelman D. Ir(III)-PC(sp3)P Bifunctional Catalysts for Production of H2 by Dehydrogenation of Formic Acid: Experimental and Theoretical Study Acs Catalysis. 7: 8139-8146. DOI: 10.1021/Acscatal.7B02482 |
0.721 |
|
| 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 |
0.607 |
|
| 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 |
0.567 |
|
| 2016 |
Schapiro I. The Origin of Bond Selectivity and Excited-State Reactivity in Retinal Analogues. The Journal of Physical Chemistry. A. 120: 3353-65. PMID 27082638 DOI: 10.1021/Acs.Jpca.6B00701 |
0.391 |
|
| 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 |
0.387 |
|
| 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 |
0.743 |
|
| 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 |
0.78 |
|
| 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 |
0.796 |
|
| 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 |
0.562 |
|
| 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 Journal of Physical Chemistry Letters. 6: 599-604. DOI: 10.1021/jz502644h |
0.685 |
|
| 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: 312-320. DOI: 10.1002/jcc.23805 |
0.387 |
|
| 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 |
0.614 |
|
| 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 |
0.744 |
|
| 2014 |
Schapiro I, Ruhman S. Ultrafast photochemistry of anabaena sensory rhodopsin: experiment and theory. Biochimica Et Biophysica Acta. 1837: 589-97. PMID 24099700 DOI: 10.1016/J.Bbabio.2013.09.014 |
0.423 |
|
| 2014 |
Schapiro I, Neese F. SORCI for photochemical and thermal reaction paths: A benchmark study Computational and Theoretical Chemistry. 1040: 84-98. DOI: 10.1016/J.Comptc.2014.04.002 |
0.558 |
|
| 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 Edition. 53: 9870-9875. DOI: 10.1002/anie.201404011 |
0.661 |
|
| 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 |
0.808 |
|
| 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 |
0.546 |
|
| 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 |
0.753 |
|
| 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 |
0.773 |
|
| 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 |
0.433 |
|
| 2013 |
Ngueye M, Schapiro I, Fusi S, Haacke S, Olivucci M, Léonard J. Coherent photoisomerization and quantum yield of biomimetic molecular switches Optics Infobase Conference Papers. DOI: 10.1109/CLEOE-IQEC.2013.6801978 |
0.419 |
|
| 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 Journal of Physical Chemistry A. 117: 11271-11275. DOI: 10.1021/jp408441w |
0.724 |
|
| 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: 3917-3932. DOI: 10.1021/ct4003465 |
0.728 |
|
| 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: 3567-3580. DOI: 10.1021/ct400136y |
0.482 |
|
| 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 |
0.754 |
|
| 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 |
0.691 |
|
| 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 |
0.802 |
|
| 2012 |
Gozem S, Schapiro I, Ferré N, Olivucci M. The molecular mechanism of thermal noise in rod photoreceptors Science. 337: 1225-1228. DOI: 10.1126/science.1220461 |
0.672 |
|
| 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. DOI: 10.1021/ct3003139 |
0.727 |
|
| 2012 |
Léonard J, Schapiro I, Briand J, Fusi S, Paccani RR, Olivucci M, Haacke S. Cover Picture: Mechanistic Origin of the Vibrational Coherence Accompanying the Photoreaction of Biomimetic Molecular Switches (Chem. Eur. J. 48/2012) Chemistry - a European Journal. 18: 15209-15209. DOI: 10.1002/Chem.201290204 |
0.501 |
|
| 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 |
0.554 |
|
| 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 |
0.542 |
|
| 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 |
0.804 |
|
| 2011 |
Schapiro I, Melaccio F, Laricheva EN, Olivucci M. Using the computer to understand the chemistry of conical intersections Photochemical and Photobiological Sciences. 10: 867-886. DOI: 10.1039/c0pp00290a |
0.414 |
|
| 2011 |
Zhou D, Mirzakulova E, Khatmullin R, Schapiro I, Olivucci M, Glusac KD. Fast excited-state deactivation in N(5)-ethyl-4a-hydroxyflavin pseudobase Journal of Physical Chemistry B. 115: 7136-7143. DOI: 10.1021/jp201903h |
0.434 |
|
| 2010 |
Schapiro I, Ryazantsev MN, Ding WJ, Huntress MM, Melaccio F, Andruniow T, Olivucci M. Computational photobiology and beyond Australian Journal of Chemistry. 63: 413-429. DOI: 10.1071/Ch09563 |
0.795 |
|
| 2010 |
El-Khoury PZ, George L, Kalume A, Schapiro I, Olivucci M, Tarnovsky AN, Reid SA. Matrix isolation and computational studies of the CF2I radical Chemical Physics Letters. 496: 68-73. DOI: 10.1016/J.Cplett.2010.07.032 |
0.568 |
|
| 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 |
0.782 |
|
| 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 |
0.664 |
|
| 2009 |
El-Khoury PZ, Tarnovsky AN, Schapiro I, Ryazantsev MN, Olivucci M. Structure of the photochemical reaction path populated via promotion of CF2i2 into its first excited state Journal of Physical Chemistry A. 113: 10767-10771. DOI: 10.1021/jp902873h |
0.471 |
|
| 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 |
0.697 |
|
| 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 |
0.639 |
|
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