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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
National licenceAmerican Institute of Physics | 2010| -
An efficient and near linear scaling pair natural orbital based local coupled cluster method
National licenceAmerican Institute of Physics | 2013| -
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
Free accessAmerican Institute of Physics | 2012| -
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
American Institute of Physics | 2017| -
Natural triple excitations in local coupled cluster calculations with pair natural orbitals
American Institute of Physics | 2013| -
Canonical sampling through velocity rescaling
National licenceAmerican Institute of Physics | 2007| -
Perspective: Computing (ro-)vibrational spectra of molecules with more than four atoms
Free accessAmerican Institute of Physics | 2017| -
Excited states using semistochastic heat-bath configuration interaction
American Institute of Physics | 2017| -
CRF-PEPICO: Double velocity map imaging photoelectron photoion coincidence spectroscopy for reaction kinetics studies
American Institute of Physics | 2017| -
Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels
American Institute of Physics | 2017| -
A potential model for sodium chloride solutions based on the TIP4P/2005 water model
American Institute of Physics | 2017| -
Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities
American Institute of Physics | 2017| -
Effects of stereochemistry and copolymerization on the LCST of PNIPAm
American Institute of Physics | 2017| -
Perspective: Coarse-grained models for biomolecular systems
Free accessAmerican Institute of Physics | 2013| -
Perspective: Theory and simulation of hybrid halide perovskites
Free accessAmerican Institute of Physics | 2017| -
Water flow in carbon nanotubes: The effect of tube flexibility and thermostat
American Institute of Physics | 2017|