| Non-adiabatic excited-state molecular dynamics: Theory and applications for modeling photophysics in extended molecular materials TR Nelson, AJ White, JA Bjorgaard, AE Sifain, Y Zhang, B Nebgen, ... Chemical reviews 120 (4), 2215-2287, 2020 | 359 | 2020 |
| Nonadiabatic excited-state molecular dynamics: Modeling photophysics in organic conjugated materials T Nelson, S Fernandez-Alberti, AE Roitberg, S Tretiak Accounts of chemical research 47 (4), 1155-1164, 2014 | 257 | 2014 |
| Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules S Fernandez-Alberti, AE Roitberg, T Nelson, S Tretiak The Journal of chemical physics 137 (1), 2012 | 232 | 2012 |
| Nonadiabatic excited-state molecular dynamics modeling of photoinduced dynamics in conjugated molecules T Nelson, S Fernandez-Alberti, V Chernyak, AE Roitberg, S Tretiak The Journal of Physical Chemistry B 115 (18), 5402-5414, 2011 | 201 | 2011 |
| Self-trapping of excitons, violation of Condon approximation, and efficient fluorescence in conjugated cycloparaphenylenes L Adamska, I Nayyar, H Chen, AK Swan, N Oldani, S Fernandez-Alberti, ... Nano letters 14 (11), 6539-6546, 2014 | 175 | 2014 |
| Nonadiabatic excited-state molecular dynamics: Treatment of electronic decoherence T Nelson, S Fernandez-Alberti, AE Roitberg, S Tretiak The Journal of chemical physics 138 (22), 2013 | 170 | 2013 |
| Factors controlling the reactivity of hydrogen sulfide with hemeproteins R Pietri, A Lewis, RG León, G Casabona, L Kiger, SR Yeh, ... Biochemistry 48 (22), 4881-4894, 2009 | 135 | 2009 |
| Impact of protein conformational diversity on AlphaFold predictions T Saldaño, N Escobedo, J Marchetti, DJ Zea, J Mac Donagh, ... Bioinformatics 38 (10), 2742-2748, 2022 | 127 | 2022 |
| Ab initio quantum direct dynamics simulations of ultrafast photochemistry with Multiconfigurational Ehrenfest approach DV Makhov, C Symonds, S Fernandez-Alberti, DV Shalashilin Chemical Physics 493, 200-218, 2017 | 123 | 2017 |
| Evolutionary conservation of protein vibrational dynamics S Maguid, S Fernandez-Alberti, J Echave Gene 422 (1-2), 7-13, 2008 | 107 | 2008 |
| Nonadiabatic excited-state molecular dynamics: numerical tests of convergence and parameters T Nelson, S Fernandez-Alberti, V Chernyak, AE Roitberg, S Tretiak The Journal of chemical physics 136 (5), 2012 | 104 | 2012 |
| Nonadiabatic molecular dynamics simulations of the energy transfer between building blocks in a phenylene ethynylene dendrimer S Fernandez-Alberti, VD Kleiman, S Tretiak, AE Roitberg The Journal of Physical Chemistry A 113 (26), 7535-7542, 2009 | 98 | 2009 |
| Non-radiative relaxation of photoexcited chlorophylls: theoretical and experimental study WP Bricker, PM Shenai, A Ghosh, Z Liu, MGM Enriquez, PH Lambrev, ... Scientific reports 5 (1), 13625, 2015 | 87 | 2015 |
| Coherent exciton-vibrational dynamics and energy transfer in conjugated organics TR Nelson, D Ondarse-Alvarez, N Oldani, B Rodriguez-Hernandez, ... Nature communications 9 (1), 2316, 2018 | 86 | 2018 |
| Evolutionary conservation of protein backbone flexibility S Maguid, S Fernández-Alberti, G Parisi, J Echave Journal of molecular evolution 63, 448-457, 2006 | 85 | 2006 |
| Exploring the common dynamics of homologous proteins. Application to the globin family S Maguid, S Fernandez-Alberti, L Ferrelli, J Echave Biophysical journal 89 (1), 3-13, 2005 | 85 | 2005 |
| Unidirectional Energy Transfer in Conjugated Molecules: The Crucial Role of High-Frequency C C Bonds S Fernandez-Alberti, VD Kleiman, S Tretiak, AE Roitberg The Journal of Physical Chemistry Letters 1 (18), 2699-2704, 2010 | 81 | 2010 |
| NEXMD software package for nonadiabatic excited state molecular dynamics simulations W Malone, B Nebgen, A White, Y Zhang, H Song, JA Bjorgaard, AE Sifain, ... Journal of Chemical Theory and Computation 16 (9), 5771-5783, 2020 | 80 | 2020 |
| Shishiodoshi unidirectional energy transfer mechanism in phenylene ethynylene dendrimers S Fernandez-Alberti, AE Roitberg, VD Kleiman, T Nelson, S Tretiak The Journal of chemical physics 137 (22), 2012 | 73 | 2012 |
| Electronic delocalization, vibrational dynamics, and energy transfer in organic chromophores T Nelson, S Fernandez-Alberti, AE Roitberg, S Tretiak The journal of physical chemistry letters 8 (13), 3020-3031, 2017 | 72 | 2017 |
Sergei TretiakLos Alamos National LaboratoryVerified email at lanl.gov