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A reactive molecular dynamics study of chlorinated organic compounds : part II : a ChemTraYzer study of chlorinated dibenzofuran formation and decomposition processes
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An information‐theoretic approach to basis‐set fitting of electron densities and other non‐negative functions
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- Journal Article
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Fanpy : a python library for prototyping multideterminant methods in ab initio quantum chemistry
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EMD data for the paper "Impact of ad-hoc post-processing parameters on the lubricant viscosity calculated with equilibrium molecular dynamics simulations"
(2023) -
- Journal Article
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A reactive molecular dynamics study of chlorinated organic compounds, part I : force field development
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- Journal Article
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Machine learning potentials for metal-organic frameworks using an incremental learning approach
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Impact of ad hoc post-processing parameters on the lubricant viscosity calculated with equilibrium molecular dynamics simulations
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Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics
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Sensitivity analysis for ReaxFF reparametrization using the Hilbert-Schmidt independence criterion
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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
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- open access
Quantum free energy profiles for molecular proton transfers
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DFT-quality adsorption simulations in metal-organic frameworks enabled by machine learning potentials
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- Journal Article
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The significance of fluctuating charges for molecular polarizability and dispersion coefficients
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- Journal Article
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Accurately determining the phase transition temperature of CsPbI3 via random-phase approximation calculations and phase-transferable machine learning potentials
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Constrained iterative Hirshfeld charges : a variational approach
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Nonbonded force field parameters from minimal basis iterative stockholder partitioning of the molecular electron density improve CB7 host-guest affinity predictions
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- Conference Paper
- C3
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Reliable calculation of lubricant properties from equilibrium molecular dynamics simulations
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- Journal Article
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Zeo-1 : a computational data set of zeolite structures
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- open access
Modeling electronic response properties with an explicit-electron machine learning potential
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GloMPO (Globally Managed Parallel Optimization) : a tool for expensive, black-box optimizations, application to ReaxFF reparameterizations