Benjamin Nebgen
Benjamin Nebgen
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Cited by
Cited by
Less is more: Sampling chemical space with active learning
JS Smith, B Nebgen, N Lubbers, O Isayev, AE Roitberg
The Journal of chemical physics 148 (24), 2018
Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning
JS Smith, BT Nebgen, R Zubatyuk, N Lubbers, C Devereux, K Barros, ...
Nature communications 10 (1), 2903, 2019
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
The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules
JS Smith, R Zubatyuk, B Nebgen, N Lubbers, K Barros, AE Roitberg, ...
Scientific data 7 (1), 134, 2020
Discovering a transferable charge assignment model using machine learning
AE Sifain, N Lubbers, BT Nebgen, JS Smith, AY Lokhov, O Isayev, ...
The journal of physical chemistry letters 9 (16), 4495-4501, 2018
Transferable dynamic molecular charge assignment using deep neural networks
B Nebgen, N Lubbers, JS Smith, AE Sifain, A Lokhov, O Isayev, ...
Journal of chemical theory and computation 14 (9), 4687-4698, 2018
Teaching a neural network to attach and detach electrons from molecules
R Zubatyuk, JS Smith, BT Nebgen, S Tretiak, O Isayev
Nature communications 12 (1), 4870, 2021
Dynamics of a myoglobin mutant enzyme: 2D IR vibrational echo experiments and simulations
S Bagchi, BT Nebgen, RF Loring, MD Fayer
Journal of the American Chemical Society 132 (51), 18367-18376, 2010
Automated discovery of a robust interatomic potential for aluminum
JS Smith, B Nebgen, N Mathew, J Chen, N Lubbers, L Burakovsky, ...
Nature communications 12 (1), 1257, 2021
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
Extending machine learning beyond interatomic potentials for predicting molecular properties
N Fedik, R Zubatyuk, M Kulichenko, N Lubbers, JS Smith, B Nebgen, ...
Nature Reviews Chemistry 6 (9), 653-672, 2022
The rise of neural networks for materials and chemical dynamics
M Kulichenko, JS Smith, B Nebgen, YW Li, N Fedik, AI Boldyrev, ...
The Journal of Physical Chemistry Letters 12 (26), 6227-6243, 2021
Photoexcited nonadiabatic dynamics of solvated push–pull π-conjugated oligomers with the NEXMD software
AE Sifain, JA Bjorgaard, TR Nelson, BT Nebgen, AJ White, BJ Gifford, ...
Journal of chemical theory and computation 14 (8), 3955-3966, 2018
Machine learned Hückel theory: Interfacing physics and deep neural networks
T Zubatiuk, B Nebgen, N Lubbers, JS Smith, R Zubatyuk, G Zhou, C Koh, ...
The Journal of Chemical Physics 154 (24), 2021
Uncertainty-driven dynamics for active learning of interatomic potentials
M Kulichenko, K Barros, N Lubbers, YW Li, R Messerly, S Tretiak, ...
Nature Computational Science 3 (3), 230-239, 2023
Graphics processing unit-accelerated semiempirical Born Oppenheimer molecular dynamics using PyTorch
G Zhou, B Nebgen, N Lubbers, W Malone, AMN Niklasson, S Tretiak
Journal of Chemical Theory and Computation 16 (8), 4951-4962, 2020
Intermolecular conical intersections in molecular aggregates
A De Sio, E Sommer, XT Nguyen, L Groß, D Popović, BT Nebgen, ...
Nature Nanotechnology 16 (1), 63-68, 2021
Vibronic coupling in asymmetric bichromophores: Theory and application to diphenylmethane
B Nebgen, FL Emmert, LV Slipchenko
The Journal of Chemical Physics 137 (8), 2012
The mystery of perpendicular fivefold axes and the fourth dimension in intermetallic structures
RF Berger, S Lee, J Johnson, B Nebgen, F Sha, J Xu
Chemistry–A European Journal 14 (13), 3908-3930, 2008
Exploring the frontiers of condensed-phase chemistry with a general reactive machine learning potential
S Zhang, MZ Makoś, RB Jadrich, E Kraka, K Barros, BT Nebgen, S Tretiak, ...
Nature Chemistry 16 (5), 727-734, 2024
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