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Amber Jain
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Understanding the surface hopping view of electronic transitions and decoherence
JE Subotnik, A Jain, B Landry, A Petit, W Ouyang, N Bellonzi
Annual review of physical chemistry 67 (1), 387-417, 2016
3962016
An efficient, augmented surface hopping algorithm that includes decoherence for use in large-scale simulations
A Jain, E Alguire, JE Subotnik
Journal of chemical theory and computation 12 (11), 5256-5268, 2016
1342016
Surface hopping, transition state theory, and decoherence. II. Thermal rate constants and detailed balance
A Jain, JE Subotnik
The Journal of Chemical Physics 143 (13), 2015
862015
An assessment of mean-field mixed semiclassical approaches: Equilibrium populations and algorithm stability
N Bellonzi, A Jain, JE Subotnik
The Journal of chemical physics 144 (15), 2016
682016
Vibrational energy relaxation: A benchmark for mixed quantum–classical methods
A Jain, JE Subotnik
The Journal of Physical Chemistry A 122 (1), 16-27, 2018
332018
Surface hopping, transition state theory and decoherence. I. Scattering theory and time-reversibility
A Jain, MF Herman, W Ouyang, JE Subotnik
The Journal of Chemical Physics 143 (13), 2015
262015
Does nonadiabatic transition state theory make sense without decoherence?
A Jain, JE Subotnik
The Journal of Physical Chemistry Letters 6 (23), 4809-4814, 2015
242015
Pedagogical overview of the fewest switches surface hopping method
A Jain, A Sindhu
ACS omega 7 (50), 45810-45824, 2022
212022
Ultrafast electronic relaxation through a conical intersection: Nonadiabatic dynamics disentangled through an oscillator strength-based diabatization framework
GR Medders, EC Alguire, A Jain, JE Subotnik
The Journal of Physical Chemistry A 121 (7), 1425-1434, 2017
202017
Dynamics of barrier crossings for the generalized Anderson–Holstein model: Beyond electronic friction and conventional surface hopping
W Ouyang, W Dou, A Jain, JE Subotnik
Journal of chemical theory and computation 12 (9), 4178-4183, 2016
202016
Simple and efficient theoretical approach to compute 2D optical spectra
A Jain, AS Petit, JM Anna, JE Subotnik
The Journal of Physical Chemistry B 123 (7), 1602-1617, 2019
182019
Tunneling splittings in formic acid dimer: an adiabatic approximation to the Herring formula
A Jain, EL Sibert
The Journal of Chemical Physics 142 (8), 2015
152015
Libra: A modular software library for quantum nonadiabatic dynamics
M Shakiba, B Smith, W Li, M Dutra, A Jain, X Sun, S Garashchuk, ...
Software Impacts 14, 100445, 2022
132022
Benchmarking the surface hopping method to include nuclear quantum effects
A Sindhu, A Jain
Journal of Chemical Theory and Computation 17 (2), 655-665, 2021
132021
Hierarchical equations of motion in the Libra software package
S Temen, A Jain, AV Akimov
International Journal of Quantum Chemistry 120 (22), e26373, 2020
82020
Coherence and efficient energy transfer in molecular wires: Insights from surface hopping simulations
A Sindhu, A Jain
ChemPhysChem 23 (24), e202200392, 2022
72022
Detailed Balance and Independent Electron Surface-Hopping Method: The Importance of Decoherence and Correct Calculation of Diabatic Populations
CS Pradhan, A Jain
Journal of Chemical Theory and Computation 18 (8), 4615-4626, 2022
62022
Quantum localization, dephasing and vibrational energy flow in a trans-formanilide (TFA)–H2O complex
JK Agbo, A Jain, DM Leitner
Chemical Physics 374 (1-3), 111-117, 2010
42010
An efficient decoherence scheme for fewest switches surface hopping method
A Sindhu, A Jain
The Journal of Chemical Physics 158 (15), 2023
32023
Vibrational relaxation of chloroiodomethane in cold argon
A Jain, EL Sibert
The Journal of Chemical Physics 139 (14), 2013
32013
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Articles 1–20