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0000-0001-9288-5608
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- Journal Article
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Variational Hirshfeld partitioning : general framework and the additive variational Hirshfeld partitioning method
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- Journal Article
- A1
- open access
The tale of HORTON : lessons learned in a decade of scientific software development
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- Journal Article
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- open access
Simple molecular model for hydrated silicate ionic liquids, a realistic zeolite precursor
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- Journal Article
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- open access
Managing expectations and imbalanced training data in reactive force field development : an application to water adsorption on alumina
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- Journal Article
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- open access
The significance of fluctuating charges for molecular polarizability and dispersion coefficients
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- Journal Article
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- open access
DFT-quality adsorption simulations in metal-organic frameworks enabled by machine learning potentials
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- Journal Article
- A1
- open access
Sensitivity analysis for ReaxFF reparametrization using the Hilbert-Schmidt independence criterion
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- Journal Article
- A1
- open access
An information‐theoretic approach to basis‐set fitting of electron densities and other non‐negative functions
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The influence of heuristic and ad-hoc choices on the determination of lubricant viscosities from equilibrium molecular dynamics simulations
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- Journal Article
- A1
- open access
A reactive molecular dynamics study of chlorinated organic compounds : part II : a ChemTraYzer study of chlorinated dibenzofuran formation and decomposition processes