| 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 19 (20), 6933-6991, 2023 | 138 | 2023 |
| Disequilibrating azobenzenes by visible-light sensitization under confinement J Gemen, JR Church, TP Ruoko, N Durandin, MJ Białek, M Weißenfels, ... Science 381 (6664), 1357-1363, 2023 | 73 | 2023 |
| Rhodopsin-bestrophin fusion proteins from unicellular algae form gigantic pentameric ion channels A Rozenberg, I Kaczmarczyk, D Matzov, J Vierock, T Nagata, M Sugiura, ... Nature structural & molecular biology 29 (6), 592-603, 2022 | 37 | 2022 |
| Frontiers in multiscale modeling of photoreceptor proteins M Mroginski, S Adam, GS Amoyal, A Barnoy, A Bondar, VA Borin, ... Photochemistry and photobiology 97 (2), 243-269, 2021 | 34 | 2021 |
| Gas-phase reaction kinetics of pyruvic acid with OH radicals: The role of tunneling, complex formation, and conformational structure JR Church, V Vaida, RT Skodje The Journal of Physical Chemistry A 124 (5), 790-800, 2020 | 20 | 2020 |
| Charge transfer and polarization for chloride ions bound in ClC transport proteins: Natural bond orbital and energy decomposition analyses J Church, S Pezeshki, C Davis, H Lin The Journal of Physical Chemistry B 117 (50), 16029-16043, 2013 | 14 | 2013 |
| The impact of retinal configuration on the protein–chromophore interactions in bistable jumping spider rhodopsin-1 JR Church, JMH Olsen, I Schapiro Molecules 27 (1), 71, 2021 | 13 | 2021 |
| Light-oxygen-voltage (LOV)-sensing domains: activation mechanism and optogenetic stimulation A Flores-Ibarra, RNA Maia, B Olasz, JR Church, G Gotthard, I Schapiro, ... Journal of molecular biology 436 (5), 168356, 2024 | 12 | 2024 |
| Deciphering the spectral tuning mechanism in proteorhodopsin: The dominant role of electrostatics instead of chromophore geometry JR Church, GS Amoyal, VA Borin, S Adam, JMH Olsen, I Schapiro Chemistry–A European Journal 28 (28), e202200139, 2022 | 9 | 2022 |
| Double Hydrogen-Atom Exchange Reactions of HX (X = F, Cl, Br, I) with HO2 JR Church, RT Skodje The Journal of Physical Chemistry A 122 (24), 5251-5260, 2018 | 8 | 2018 |
| Kinetic Study of Gas-Phase Reactions of Pyruvic Acid with HO2 JR Church, V Vaida, RT Skodje The Journal of Physical Chemistry A 125 (11), 2232-2242, 2021 | 7 | 2021 |
| Filatov (Gulak) A Alavi, F Aleotti, F Aquilante, J Autschbach, D Avagliano, A Baiardi, ... M, 0 | 7 | |
| Computational studies of photochemistry in phytochrome proteins JR Church, AG Rao, A Barnoy, C Wiebeler, I Schapiro QM/MM Studies of Light-responsive Biological Systems, 197-226, 2021 | 5 | 2021 |
| Filatov (Gulak) G Li Manni, I Fdez Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ... M, 0 | 5 | |
| Embedding nonrigid solutes in an averaged environment: a case study on rhodopsins N Ricardi, CE González-Espinoza, S Adam, JR Church, I Schapiro, ... Journal of Chemical Theory and Computation 19 (15), 5289-5302, 2023 | 4 | 2023 |
| Reaction Kinetics of HBr with HO2: A New Channel for Isotope Scrambling Reactions JR Church, RT Skodje The Journal of Physical Chemistry A 120 (43), 8503-8511, 2016 | 3 | 2016 |
| Accelerating Molecular Dynamics through Informed Resetting JR Church, O Blumer, TD Keidar, L Ploutno, S Reuveni, B Hirshberg Journal of Chemical Theory and Computation, 2025 | 1 | 2025 |
| RhoMax: Computational Prediction of Rhodopsin Absorption Maxima Using Geometric Deep Learning M Sela, JR Church, I Schapiro, D Schneidman-Duhovny Journal of Chemical Information and Modeling, 2024 | 1 | 2024 |
| Direct observation of coherent azobenzene photochemistry J Standfuss, T Weinert, M Wranik, J Church, HP Seidel, C Slavov, ... | 1 | 2023 |
| Induction effects on the absorption maxima of photoreceptor proteins JR Church, JMH Olsen, I Schapiro Biophysics and Physicobiology, e201007, 2023 | 1 | 2023 |
Igor SchapiroProfessor in Theoretical Biophysics, Technical University DortmundBestätigte E-Mail-Adresse bei tu-dortmund.de