| Nonadiabatic transition state theory: Application to intersystem crossings in the active sites of metal‐sulfur proteins AO Lykhin, DS Kaliakin, GE dePolo, AA Kuzubov, SA Varganov International Journal of Quantum Chemistry 116 (10), 750-761, 2016 | 87 | 2016 |
| 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 | 57 | 2023 |
| 3D printed potential and free energy surfaces for teaching fundamental concepts in physical chemistry DS Kaliakin, RR Zaari, SA Varganov Journal of Chemical Education 92 (12), 2106-2112, 2015 | 53 | 2015 |
| Effect of H2 Binding on the Nonadiabatic Transition Probability between Singlet and Triplet States of the [NiFe]-Hydrogenase Active Site DS Kaliakin, RR Zaari, SA Varganov The Journal of Physical Chemistry A 119 (6), 1066-1073, 2015 | 28 | 2015 |
| Towards the engineering of a photon-only two-stroke rotary molecular motor M Filatov, M Paolino, R Pierron, A Cappelli, G Giorgi, J Léonard, ... nature communications 13 (1), 6433, 2022 | 22 | 2022 |
| Solution structure of a europium–nicotianamine complex supports that phytosiderophores bind lanthanides DS Kaliakin, JA Sobrinho, JHSK Monteiro, A de Bettencourt-Dias, ... Physical Chemistry Chemical Physics 23 (7), 4287-4299, 2021 | 15 | 2021 |
| Locating minimum energy crossings of different spin states using the fragment molecular orbital method DS Kaliakin, DG Fedorov, Y Alexeev, SA Varganov Journal of chemical theory and computation 15 (11), 6074-6084, 2019 | 15 | 2019 |
| FMOxFMO: Elucidating Excitonic Interactions in the Fenna-Matthews-Olson Complex with the Fragment Molecular Orbital Method DS Kaliakin, H Nakata, Y Kim, Q Chen, DG Fedorov, L Slipchenko Journal of Chemical Theory and Computation 16 (2), 1175−1187, 2020 | 13 | 2020 |
| On the fluorescence enhancement of arch neuronal optogenetic reporters L Barneschi, E Marsili, L Pedraza-González, D Padula, L De Vico, ... Nature Communications 13 (1), 6432, 2022 | 12 | 2022 |
| Spin-Forbidden Transitions between Electronic States in the Active Site of Rubredoxin GE dePolo, DS Kaliakin, SA Varganov The Journal of Physical Chemistry A 120 (43), 8691-8698, 2016 | 12 | 2016 |
| Benchmarking of Density Functionals for Z-Azoarene Half-Lives via Automated Transition State Search DM Adrion, DS Kaliakin, P Neal, SA Lopez The Journal of Physical Chemistry A 125 (29), 6474-6485, 2021 | 8 | 2021 |
| The solution structures and relative stability constants of lanthanide–EDTA complexes predicted from computation RD O’Brien, TJ Summers, DS Kaliakin, DC Cantu Physical Chemistry Chemical Physics 24 (17), 10263-10271, 2022 | 7 | 2022 |
| Spin Controlled Surface Chemistry: Alkyl Desorption from Si(100)-2x1 by Nonadiabatic Hydrogen Elimination AJ Pohlman, DS Kaliakin, SA Varganov, SM Casey ChemRxiv, 2020 | 3 | 2020 |
| Assessment of the Electron Correlation Treatment on the Quantum-Classical Dynamics of Retinal Protonated Schiff Base Models: XMS-CASPT2, RMS-CASPT2, and REKS Methods L Barneschi, D Kaliakin, M Huix-Rotllant, N Ferré, M Filatov, M Olivucci Journal of Chemical Theory and Computation 19 (22), 8189-8200, 2023 | 2 | 2023 |
| Comparative Study of Uracil Excited-State Photophysics in Water and Acetonitrile via RMS-CASPT2-Driven Quantum-Classical Trajectories MS Bezabih, DS Kaliakin, A Blanco-González, L Barneschi, AN Tarnovsky, ... The Journal of Physical Chemistry B 127 (50), 10871-10879, 2023 | | 2023 |
