Flores-Ibarra A, Maia RNA, Olasz B, Church JR, Gotthard G, Schapiro I, Heberle J, Nogly P. Light-Oxygen-Voltage (LOV)-sensing Domains: Activation Mechanism and Optogenetic Stimulation. Photosensory Receptors-Mechanisms and Effects [Internet].  2024;436 (5) :168356.

Mackintosh MJ, Hoischen D, Martin H-D, Schapiro I, Gärtner W. Merocyanines form bacteriorhodopsins with strongly bathochromic absorption maxima.  [Internet].  2024;23 (1) :31 - 53.

Dubbert J, Valtolina M, Huber A, Scherz TD, Wölper C, Daniliuc CG, Filiba O, Sen S, Schapiro I, Rizzo F, et al. Tuning the Emission Behaviour of Halogenated Bridged Ethers in Solution, as Solids and as Aggregates by Chalcogen Substitution. ChemPhotoChem [Internet].  2023;7 (1) :e202200169.

Metzger TS, Batchu H, Kumar A, Fedotov DA, Goren N, Bhowmick DK, Shioukhi I, Yochelis S, Schapiro I, Naaman R, et al. Optical Activity and Spin Polarization: The Surface Effect. Journal of the American Chemical Society [Internet].  2023;145 (7) :3972 - 3977.

Church JR, Olsen JMH, Schapiro I. Induction effects on the absorption maxima of photoreceptor proteins.  [Internet].  2023;20 : - .

Sukhran Y, Alshanski I, Filiba O, Mackintosh MJ, Schapiro I, Hurevich M. Unexpected Nucleophile Masking in Acyl Transfer to Sterically Crowded and Conformationally Restricted Galactosides. The Journal of Organic Chemistry [Internet].  2023;88 (13) :9313 - 9320.

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 [Internet].  2023;145 (29) :15766 - 15775.

Ricardi N, González-Espinoza CE, Adam S, Church JR, Schapiro I, Weso?owski TA. Embedding Nonrigid Solutes in an Averaged Environment: A Case Study on Rhodopsins. Journal of Chemical Theory and Computation [Internet].  2023;19 (15) :5289 - 5302.

Gemen J, Church JR, Ruoko T-P, Durandin N, Bia?ek MJ, Weißenfels M, Feller M, Kazes M, Odaybat M, Borin VA, et al. Disequilibrating azobenzenes by visible-light sensitization under confinement. Science [Internet].  2023;381 (6664) :1357 - 1363.

Li Manni G, Fdez. Galván I, Alavi A, Aleotti F, Aquilante F, Autschbach J, Avagliano D, Baiardi A, Bao JJ, Battaglia S, et al. The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry. Journal of Chemical Theory and Computation [Internet].  2023;19 (20) :6933 - 6991.

Gemeinhardt FG, Lahav Y, Schapiro I, Noy D, Müh F, Lindorfer D, Renger T. Short-Range Effects in the Special Pair of Photosystem II Reaction Centers: The Nonconservative Nature of Circular Dichroism. The Journal of Physical Chemistry Letters [Internet].  2023;14 (51) :11758 - 11767.

Church JR, Olsen JMH, Schapiro I. The impact of retinal configuration on the protein?chromophore interactions in bistable jumping spider rhodopsin-1. Molecules [Internet].  2022;27 (1).

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 [Internet].  2022;24 (4) :2357 - 2362.

Dietler J, Gelfert R, Kaiser J, Borin V, Renzl C, Pilsl S, Ranzani AT, García de Fuentes A, Gleichmann T, Diensthuber RP, et al. Signal transduction in light-oxygen-voltage receptors lacking the active-site glutamine. Nature Communications [Internet].  2022;13 (1).

Hou Y-N, Höppner A, Rao AG, Lahav Y, Kumar Das P, Ding W-L, Jiang X-X, Hu J-L, Schapiro I, Noy D, et al. Control of a far-red/near-infrared spectral switch in an artificial fluorescent biliprotein derived from allophycocyanin. Protein Science [Internet].  2022;31 (9).

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 - A European Journal [Internet].  2022;28 (28).

Mous S, Gotthard G, Ehrenberg D, Sen S, Weinert T, Johnson PJM, James D, Nass K, Furrer A, Kekilli D, et al. Dynamics and mechanism of a light-driven chloride pump. Science [Internet].  2022;375 (6583) :845 - 851.

Sen S, Kar RK, Borin VA, Schapiro I. Insight into the isomerization mechanism of retinal proteins from hybrid quantum mechanics/molecular mechanics simulations. Wiley Interdisciplinary Reviews: Computational Molecular Science [Internet].  2022;12 (1).

Filiba O, Borin VA, Schapiro I. The involvement of triplet states in the isomerization of retinaloids. Physical Chemistry Chemical Physics [Internet].  2022;114 (1).

Rao AG, Schapiro I. Photoisomerization of phytochrome chromophore models: an XMS-CASPT2 study. Physical Chemistry Chemical Physics [Internet].  2022;24 (48) :29393 - 29405.

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 [Internet].  2022;13 (1).

Rozenberg A, Kaczmarczyk I, Matzov D, Vierock J, Nagata T, Sugiura M, Katayama K, Kawasaki Y, Konno M, Nagasaka Y, et al. Rhodopsin-bestrophin fusion proteins from unicellular algae form gigantic pentameric ion channels. Nature Structural and Molecular Biology [Internet].  2022;29 (6) :592 - 603.

Maestre-Reyna M, Yang C-H, Nango E, Huang W-C, Ngurah Putu EPG, Wu W-J, Wang P-H, Franz-Badur S, Saft M, Emmerich H-J, et al. Serial crystallography captures dynamic control of sequential electron and proton transfer events in a flavoenzyme. Nature Chemistry [Internet].  2022;14 (6) :677 - 685.

Yang Y, Stensitzki T, Sauthof L, Schmidt A, Piwowarski P, Velazquez Escobar F, Michael N, Nguyen AD, Szczepek M, Brünig FN, et al. Ultrafast proton-coupled isomerization in the phototransformation of phytochrome. Nature Chemistry [Internet].  2022;14 (7) :823 - 830.

Armon AM, Bedi A, Borin V, Schapiro I, Gidron O. Bending versus Twisting Acenes ? A Computational Study. European Journal of Organic Chemistry [Internet].  2021;2021 (39) :5424 - 5429.

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 [Internet].  2021;16 (16) :2307 - 2313.

Rao AG, Wiebeler C, Sen S, Cerutti DS, Schapiro I. Histidine protonation controls structural heterogeneity in the cyanobacteriochrome AnPixJg2. Physical Chemistry Chemical Physics [Internet].  2021;23 (12) :7359 - 7367.

Lahav Y, Noy D, Schapiro I. Spectral tuning of chlorophylls in proteins - electrostaticsvs.ring deformation. Physical Chemistry Chemical Physics [Internet].  2021;23 (11) :6544 - 6551.

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 [Internet].  2021;17 (10) :6302 - 6313.

Bada Juarez JF, Judge PJ, Adam S, Axford D, Vinals J, Birch J, Kwan TOC, Hoi KK, Yen H-Y, Vial A, et al. Structures of the archaerhodopsin-3 transporter reveal that disordering of internal water networks underpins receptor sensitization. Nature Communications [Internet].  2021;12 (1).

Asido M, Kar RK, Kriebel CN, Braun M, Glaubitz C, Schapiro I, Wachtveitl J. Transient Near-UV Absorption of the Light-Driven Sodium Pump Krokinobacter eikastus Rhodopsin 2: A Spectroscopic Marker for Retinal Configuration. Journal of Physical Chemistry Letters [Internet].  2021;12 (27) :6284 - 6291.

Sokolovski SG, Zherebtsov EA, Kar RK, Golonka D, Stabel R, Chichkov NB, Gorodetsky A, Schapiro I, Möglich A, Rafailov EU. Two-photon conversion of a bacterial phytochrome. Biophysical Journal [Internet].  2021;120 (5) :964 - 974.

Han Y, Wang Z, Wei Z, Schapiro I, Li J. Binding affinity and mechanisms of SARS-CoV-2 variants. Computational and Structural Biotechnology Journal [Internet].  2021;19 :4184 - 4191.

Church JR, Rao AG, Barnoy A, Wiebeler C, Schapiro I. Computational Studies of Photochemistry in Phytochrome Proteins.; 2021 pp. 197 - 226.

Mroginski M-A, Adam S, Amoyal GS, Barnoy A, Bondar A-N, Borin VA, Church JR, Domratcheva T, Ensing B, Fanelli F, et al. Frontiers in Multiscale Modeling of Photoreceptor Proteins. Photochemistry and Photobiology [Internet].  2021;97 (2) :243 - 269.

Sen S, Kar RK, Borin VA, Schapiro I. Insight into the isomerization mechanism of retinal proteins from hybrid quantum mechanics/molecular mechanics simulations. Wiley Interdisciplinary Reviews: Computational Molecular Science [Internet].  2021.

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 [Internet].  2020;119 (3) :705 - 716.

Broser M, Spreen A, Konold PE, Peter E, Adam S, Borin V, Schapiro I, Seifert R, Kennis JTM, Bernal Sierra YA, et al. NeoR, a near-infrared absorbing rhodopsin. Nature Communications [Internet].  2020;11 (1).

Kolodny Y, Fererra S, Borin V, Yochelis S, Dibenedetto CN, Mor M, Dehnel J, Remmenik S, Fanizza E, Striccoli M, et al. Tuning Quantum Dots Coupling Using Organic Linkers with Different Vibrational Modes. Journal of Physical Chemistry C [Internet].  2020;124 (29) :16159 - 16165.

Slavov C, Fischer T, Barnoy A, Shin H, Rao AG, Wiebeler C, Zeng X, Sun Y, Xu Q, Gutt A, et al. The interplay between chromophore and protein determines the extended excited state dynamics in a single-domain phytochrome. Proceedings of the National Academy of Sciences [Internet].  2020 :201921706.

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 [Internet].  2020;11 (21) :5511 - 5525.

Aquilante F, Autschbach J, Baiardi A, Battaglia S, Borin VA, Chibotaru LF, Conti I, De Vico L, Delcey M, Fdez. Galván I, et al. Modern quantum chemistry with [Open]Molcas. The Journal of Chemical Physics [Internet].  2020;152 (21) :214117.

Skopintsev P, Ehrenberg D, Weinert T, James D, Kar RK, Johnson PJM, Ozerov D, Furrer A, Martiel I, Dworkowski F, et al. Femtosecond-to-millisecond structural changes in a light-driven sodium pump.  [Internet].  2020.

Battocchio G, González R, Rao AG, Schapiro I, Mroginski MA. Dynamic Properties of the Photosensory Domain of Deinococcus radiodurans Bacteriophytochrome. The Journal of Physical Chemistry BThe Journal of Physical Chemistry B [Internet].  2020;124 (9) :1740 - 1750.

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.  [Internet].  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.  2020;25 (4).

Kraskov A, Nguyen AD, Goerling J, Buhrke D, Velazquez Escobar F, Fernandez Lopez M, Michael N, Sauthof L, Schmidt A, Piwowarski P, et al. Intramolecular Proton Transfer Controls Protein Structural Changes in Phytochrome. BiochemistryBiochemistry [Internet].  2020;59 (9) :1023-1037.

Xu X, Port A, Wiebeler C, Zhao K-H, Schapiro I, Gärtner W. Structural elements regulating the photochromicity in a cyanobacteriochrome. Proceedings of the National Academy of Sciences [Internet].  2020;117 (5) :2432-2440.

Ding Y, Kiryutin AS, Yurkovskaya AV, Sosnovsky DV, Sagdeev RZ, Bannister S, Kottke T, Kar RK, Schapiro I, Ivanov KL, et al. Nuclear spin-hyperpolarization generated in a flavoprotein under illumination: experimental field-dependence and theoretical level crossing analysis. Scientific Reports.  2019;9 (1) :18436.

Schapiro I, Gueye M, Paolino M, Fusi S, Marchand G, Haacke S, Martin ME, Huntress M, Vysotskiy VP, Veryazov V, et al. Synthesis, spectroscopy and QM/MM simulations of a biomimetic ultrafast light-driven molecular motor. Photochem. Photobiol. Sci. [Internet].  2019;18 :2259-2269.

Wiebeler C, Schapiro I. QM/MM Benchmarking of Cyanobacteriochrome Slr1393g3 Absorption Spectra. Molecules [Internet].  2019;24 (9).

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 Edition [Internet].  2019;58 (7) :1934-1938.

Fdez. Galván I, Vacher M, Alavi A, Angeli C, Aquilante F, Autschbach J, Bao JJ, Bokarev SI, Bogdanov NA, Carlson RK, et al. OpenMolcas: From Source Code to Insight. Journal of Chemical Theory and ComputationJournal of Chemical Theory and Computation [Internet].  2019;15 (11) :5925 - 5964.

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 [Internet].  2019;9 (22).

Kar RK, Borin VA, Ding Y, Matysik J, Schapiro I. Spectroscopic Properties of Lumiflavin: A Quantum Chemical Study. Photochemistry and Photobiology [Internet].  2019;95 (2) :662-674.

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 [Internet].  2018;98 (4) :043428.

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 [Internet].  2018;20 (43) :27501 - 27509.

Sen S, Schapiro I. A comprehensive benchmark of the XMS-CASPT2 method for the photochemistry of a retinal chromophore model. Molecular Physics [Internet].  2018;116 (19 - 20) :2571 - 2582.

Nogly P, Weinert T, James D, Carbajo S, Ozerov D, Furrer A, Gashi D, Borin V, Skopintsev P, Jaeger K, et al. Retinal isomerization in bacteriorhodopsin captured by a femtosecond x-ray laser. Science [Internet].  2018.

Zill JC, He Z, Tank M, Ferlez BH, Canniffe DP, Lahav Y, Bellstedt P, Alia A, Schapiro I, Golbeck JH, et al. 15N photo-CIDNP MAS NMR analysis of reaction centers of Chloracidobacterium thermophilum. Photosynthesis Research [Internet].  2018;137 (2) :295-305.

Schnedermann C, Yang X, Liebel M, Spillane KM, Lugtenburg J, Fernández I, Valentini A, Schapiro I, Olivucci M, Kukura P, et al. Evidence for a vibrational phase-dependent isotope effect on the photochemistry of vision. Nature Chemistry [Internet].  2018;10 (4) :449 - 455.

Sutar R L, 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 [Internet].  2018;9 (5) :2041 - 6520.

Borin V, Wiebeler C, Schapiro I. A QM/MM study of the initial excited state dynamics of green-absorbing Proteorhodopsin. Faraday Discussions [Internet].  2018;207 :137 - 152.

Schapiro I, Weingart O. Introduction ? Festschrift in Honor of Prof. Volker Bu?. Photochemistry and Photobiology [Internet].  2017;93 (6) :1335 - 1335.

Gozem S, Luk HL, Schapiro I, Olivucci M. Theory and Simulation of the Ultrafast Double-Bond Isomerization of Biological Chromophores. Chemical Reviews [Internet].  2017;117 (22) :13502 ? 13565.

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 [Internet].  2017 :8139 - 8146.

Braslavsky SE, Matysik J, Schapiro I. Introduction, Festschrift in honor of Wolfgang Gärtner. Photochem Photobiol [Internet].  2017;93 (3) :640 - 641.

Wiebeler C, Borin V, Sanchez de Araújo AV, Schapiro I, Borin AC. Excitation Energies of Canonical Nucleobases Computed by Multiconfigurational Perturbation Theories. Photochem Photobiol [Internet].  2017;93 (3) :888 - 902.

Estrada LA, Frances-Monerris A, Schapiro I, Olivucci M, Roca-Sanjuan D. Mechanism of excited state deactivation of indan-1-ylidene and fluoren-9-ylidene malononitriles. Phys. Chem. Chem. Phys. [Internet].  2016;18 :32786-32795.

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. Journal of Physical Chemistry Letters [Internet].  2016;7 (13) :2563 - 2567.

Schapiro I. The Origin of Bond Selectivity and Excited-State Reactivity in Retinal Analogues. Journal of Physical Chemistry A [Internet].  2016;120 (19) :3353 - 3365.

Aquilante F, Autschbach J, Carlson RK, Chibotaru LF, Delcey MG, De Vico L, Fdez. Galván I, Ferré N, Frutos LM, Gagliardi L, et al. Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. Journal of Computational Chemistry [Internet].  2016;37 (5) :506 - 541.

Ockenfels A, Schapiro I, Gartner W. Rhodopsins carrying modified chromophores - the 'making of', structural modelling and their light-induced reactivity. Photochemical & Photobiological Sciences [Internet].  2016;15 (2) :297 - 308.

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 [Internet].  2015;6 (4) :599 - 604.

Schapiro I, Roca-Sanjuán D, Lindh R, Olivucci M. A surface hopping algorithm for nonadiabatic minimum energy path calculations. Journal of Computational Chemistry [Internet].  2015;36 (5) :312 - 320.

Tuna D, Lefrancois D, Wola?ski L, 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 [Internet].  2015;11 (12) :5758 - 5781.

Romero E. Quantum coherence in photosynthesis for efficient solar-energy conversion.  [Internet].  2014;10.

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 [Internet].  2014;53 (37) :9870 - 9875.

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. Journal of Physical Chemistry B [Internet].  2014;118 (42) :12243 - 12250.

Schapiro I, Neese F. SORCI for photochemical and thermal reaction paths: A benchmark study. Computational and Theoretical Chemistry [Internet].  2014;1040-1041 :84 - 98.

Schapiro I, Ruhman S. Ultrafast photochemistry of Anabaena Sensory Rhodopsin: Experiment and theory. Biochimica et Biophysica Acta - Bioenergetics [Internet].  2014;1837 (5) :589 - 597.

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 [Internet].  2013;9 (9) :3917 - 3932.

Schapiro I, Sivalingam K, Neese F. Assessment of n-electron valence state perturbation theory for vertical excitation energies. Journal of Chemical Theory and Computation [Internet].  2013;9 (8) :3567 - 3580.

Schweinfurth D, Krzystek J, Schapiro I, Demeshko S, Klein J, Telser J, Ozarowski A, Su C-Y, Meyer F, Atanasov M, et al. Electronic structures of octahedral Ni(II) complexes with "click" derived triazole ligands: A combined structural, magnetometric, spectroscopic, and theoretical study. Inorganic Chemistry [Internet].  2013;52 (12) :6880 - 6892.

Huntress MM, Gozem S, Malley KR, Jailaubekov AE, Vasileiou C, Vengris M, Geiger JH, Borhan B, Schapiro I, Larsen DS, et al. Toward an understanding of the retinal chromophore in rhodopsin mimics. Journal of Physical Chemistry B [Internet].  2013;117 (35) :10053 - 10070.

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 [Internet].  2013;117 (44) :11271 - 11275.

Schapiro I, El-Khoury P, Olivucci M. Ab Initio Investigation of Photochemical Reaction Mechanisms: From Isolated Molecules to Complex Environments. In: Handbook of Computational Chemistry. Amsterdam: Springer Netherlands ; 2012. pp. 1359-1404.

El-Khoury PZ, Schaprio I, Huntress M, Melaccio F, Gozem S, Frutos LM, Olivucci M. Computational Photochemistry and Photobiology. In: CRC Handbook of Organic Photochemistry and Photobiology. Vol. 1. 3rd ed. Boca Raton: CRC Press ; 2012. pp. 1029-1056.

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 [Internet].  2012;8 (11) :4069 - 4080.

Gozem S, Schapiro I, Ferré N, Olivucci M. The molecular mechanism of thermal noise in rod photoreceptors. Science [Internet].  2012;337 (6099) :1225 - 1228.

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 - A European Journal [Internet].  2012;18 (48) :15296 - 15304.

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 [Internet].  2011;133 (10) :3354 - 3364.

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 [Internet].  2011;115 (21) :7136 - 7143.

Schapiro I, Melaccio F, Laricheva EN, Olivucci M. Using the computer to understand the chemistry of conical intersections. Photochemical and Photobiological Sciences [Internet].  2011;10 (6) :867 - 886.

Lim JS, Kim SK. Experimental probing of conical intersection dynamics in the photodissociation of thioanisole.  [Internet].  2010;2.

Schapiro I, Ryazantsev MN, Ding WJ, Huntress MM, Melaccio F, Andruniow T, Olivucci M. Computational photobiology and beyond. Australian Journal of Chemistry [Internet].  2010;63 (3) :413 - 429.

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 [Internet].  2010;496 (1-3) :68 - 73.

Schapiro I, Weingart O, Buss V. Bicycle-pedal isomerization in a rhodopsin chromophore model. Journal of the American Chemical Society [Internet].  2009;131 (1) :16 - 17.

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 [Internet].  2009;113 (40) :10767 - 10771.

Weingart O, Schapiro I, Buss V. Photochemistry of visual pigment chromophore models by ab initio molecular dynamics. Journal of Physical Chemistry B [Internet].  2007;111 (14) :3782 - 3788.

Weingart O, Schapiro I, Buss V. Bond torsion affects the product distribution in the photoreaction of retinal model chromophores. Journal of Molecular Modeling [Internet].  2006;12 (5) :713 - 721.