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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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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"
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A reactive molecular dynamics study of chlorinated organic compounds, part I : force field development
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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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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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The significance of fluctuating charges for molecular polarizability and dispersion coefficients
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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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Zeo-1 : a computational data set of zeolite structures
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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
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- Conference Paper
- C3
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Reliable calculation of thermophysical lubricant properties from equilibrium molecular dynamics simulations
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A new framework for frequency-dependent polarizable force fields
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IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files
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Super-ions of sodium cations with hydrated hydroxide anions : inorganic structure-directing agents in zeolite synthesis
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- Conference Paper
- C3
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Molecular Dynamics simulations for constitutive modelling of TEHL
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Charting the complete thermodynamic landscape of gas adsorption for a responsive metal–organic framework
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Structure-aided optimization of non-nucleoside M. tuberculosis thymidylate kinase inhibitors
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Improving the silicon interactions of GFN-xTB
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ParAMS : Parameter optimization for Atomistic and Molecular Simulations
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Cation-pi Interactions accelerate the living cationic ring-opening polymerization of unsaturated 2-alkyl-2-oxazolines
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Modeling gas adsorption in flexible metal-organic frameworks via hybrid Monte Carlo/molecular dynamics schemes
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ReaxFF parameter optimization with Monte-Carlo and evolutionary algorithms : guidelines and insights
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Variational information-theoretic atoms-in-molecules
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Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks
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Information-theoretic approaches to atoms-in-molecules : Hirshfeld family of partitioning schemes
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Multiscale partial charge estimation on graphene for neutral, doped and charged flakes
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Ab initio evaluation of Henry coefficients using importance sampling
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- Conference Paper
- C3
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Characterisation of magnesium ascorbyl phosphate, a raw material in cell therapy
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- Conference Paper
- C3
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Non-covalent force field expressed in terms of spherical density functions
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Hydration free energies in the FreeSolv database calculated with polarized iterative Hirshfeld charges
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The Monomer Electron Density Force Field (MEDFF) : a physically inspired model for noncovalent interactions
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Exploring the substrate selectivity of human sEH and M. tuberculosis EHB using QM/MM
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Methane adsorption in Zr-based MOFs : comparison and critical evaluation of force fields
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Is the error on first-principles volume predictions absolute or relative?
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When is the Fukui function not normalized? : the danger of inconsistent energy interpolation models in density functional theory
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Thermodynamic insight in the high-pressure behavior of UiO-66: effect of linker defects and linker expansion
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The ReaxFF reactive force-field : development, applications and future directions
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The local response of global descriptors
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Minimal basis iterative stockholder : atoms in molecules for force-field development
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An explicit approach to conceptual density functional theory descriptors of arbitrary order