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Interpolating many-body wave functions for accelerated molecular dynamics on near-exact electronic surfaces
George Booth, Yannic Rath
Under Review
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Articleposted 2023-12-14 21:27:28
A Machine Learning Protocol to Directly Translate Molecular Infrared or Raman Spectra into Molecular Formula
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Posted
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Articleupdated 2023-11-17 18:00:56
Full Breit Hamiltonian in the Multiwavelets Framework
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Posted
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Articleposted 2023-11-13 07:32:03
Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials
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Published
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Articleposted 2023-09-14 18:43:29
IPLOT-VKA: an Integral-method Powell-pLOT-enhanced Visual Kinetic Analysis for the determination of orders of reaction
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Posted
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Articleposted 2023-08-16 03:25:24
Nuclear quantum effects made accessible: local-density fitting in multicomponent methods
Ricardo Mata, Lukas Hasecke
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Articleposted 2023-05-11 08:15:14
Spin-Dependent Graph Neural Network Potential for Magnetic Materials
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Posted
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Articleposted 2020-07-29 17:39:30
Quantifying and understanding errors in molecular geometries
Stefan Vuckovic, Kieron Burke
Published
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