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Alexey V Akimov
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The PYXAID program for non-adiabatic molecular dynamics in condensed matter systems
AV Akimov, OV Prezhdo
Journal of chemical theory and computation 9 (11), 4959-4972, 2013
6952013
Theoretical insights into photoinduced charge transfer and catalysis at oxide interfaces
AV Akimov, AJ Neukirch, OV Prezhdo
Chemical reviews 113 (6), 4496-4565, 2013
5342013
Advanced capabilities of the PYXAID program: integration schemes, decoherence effects, multiexcitonic states, and field-matter interaction
AV Akimov, OV Prezhdo
Journal of chemical theory and computation 10 (2), 789-804, 2014
5282014
Recent progress in surface hopping: 2011–2015
L Wang, A Akimov, OV Prezhdo
The journal of physical chemistry letters 7 (11), 2100-2112, 2016
3892016
Large-Scale Computations in Chemistry: A Bird's Eye View of a Vibrant Field
A Akimov, O Prezhdo
Chem. Rev., 2015
2422015
Persistent electronic coherence despite rapid loss of electron–nuclear correlation
AV Akimov, OV Prezhdo
The Journal of Physical Chemistry Letters 4 (22), 3857-3864, 2013
2042013
Evidence of Production in Collisions at and Limits on Anomalous Quartic Gauge Couplings with the ATLAS Detector
G Aad, B Abbott, J Abdallah, S Abdel Khalek, O Abdinov, R Aben, B Abi, ...
Physical review letters 115 (3), 031802, 2015
1832015
Nonadiabatic Dynamics of Charge Transfer and Singlet Fission at the Pentacene/C60 Interface
AV Akimov, OV Prezhdo
Journal of the American Chemical Society 136 (4), 1599-1608, 2014
1672014
Spin–orbit interactions greatly accelerate nonradiative dynamics in lead halide perovskites
W Li, L Zhou, OV Prezhdo, AV Akimov
ACS Energy Letters 3 (9), 2159-2166, 2018
1332018
Nonadiabatic dynamics of positive charge during photocatalytic water splitting on GaN (10-10) surface: charge localization governs splitting efficiency
AV Akimov, JT Muckerman, OV Prezhdo
Journal of the American Chemical Society 135 (23), 8682-8691, 2013
1272013
What Makes the Photocatalytic CO2 Reduction on N-Doped Ta2O5 Efficient: Insights from Nonadiabatic Molecular Dynamics
AV Akimov, R Asahi, R Jinnouchi, OV Prezhdo
Journal of the American Chemical Society 137 (35), 11517-11525, 2015
1242015
Nonadiabatic molecular dynamics for thousand atom systems: a tight-binding approach toward PYXAID
S Pal, DJ Trivedi, AV Akimov, B Aradi, T Frauenheim, OV Prezhdo
Journal of chemical theory and computation 12 (4), 1436-1448, 2016
1232016
Cation effect on hot carrier cooling in halide perovskite materials
ME Madjet, GR Berdiyorov, F El-Mellouhi, FH Alharbi, AV Akimov, S Kais
The journal of physical chemistry letters 8 (18), 4439-4445, 2017
1212017
Nonradiative electron–hole recombination rate is greatly reduced by defects in monolayer black phosphorus: ab initio time domain study
R Long, W Fang, AV Akimov
The journal of physical chemistry letters 7 (4), 653-659, 2016
1142016
Coherence penalty functional: A simple method for adding decoherence in Ehrenfest dynamics
AV Akimov, R Long, OV Prezhdo
The Journal of chemical physics 140 (19), 2014
1062014
Molecular dynamics of surface-moving thermally driven nanocars
AV Akimov, AV Nemukhin, AA Moskovsky, AB Kolomeisky, JM Tour
Journal of chemical theory and computation 4 (4), 652-656, 2008
952008
A simple phase correction makes a big difference in nonadiabatic molecular dynamics
AV Akimov
The journal of physical chemistry letters 9 (20), 6096-6102, 2018
902018
Accurate computation of nonadiabatic coupling with projector augmented-wave pseudopotentials
W Chu, Q Zheng, AV Akimov, J Zhao, WA Saidi, OV Prezhdo
The Journal of Physical Chemistry Letters 11 (23), 10073-10080, 2020
892020
Libra: an open‐source “methodology discovery” library for quantum and classical dynamics simulations
AV Akimov
Journal of computational chemistry 37 (17), 1626-1649, 2016
892016
Enhancing the carrier thermalization time in organometallic perovskites by halide mixing
MEA Madjet, AV Akimov, F El-Mellouhi, GR Berdiyorov, S Ashhab, ...
Physical Chemistry Chemical Physics 18 (7), 5219-5231, 2016
712016
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