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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| -
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| -
An efficient and near linear scaling pair natural orbital based local coupled cluster method
National licenceAmerican Institute of Physics | 2013| -
Natural triple excitations in local coupled cluster calculations with pair natural orbitals
American Institute of Physics | 2013| -
Theory of polyelectrolyte complexation—Complex coacervates are self-coacervates
American Institute of Physics | 2017| -
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
Free accessAmerican Institute of Physics | 2012| -
Identification of slow molecular order parameters for Markov model construction
National licenceAmerican Institute of Physics | 2013| -
Nudged elastic band calculations accelerated with Gaussian process regression
American Institute of Physics | 2017| -
Vibronic exciton theory of singlet fission. I. Linear absorption and the anatomy of the correlated triplet pair state
American Institute of Physics | 2017| -
An efficient linear-scaling CCSD(T) method based on local natural orbitals
National licenceAmerican Institute of Physics | 2013| -
Accurate statistical associating fluid theory for chain molecules formed from Mie segments
Free accessAmerican Institute of Physics | 2013| -
Variational Koopman models: Slow collective variables and molecular kinetics from short off-equilibrium simulations
American Institute of Physics | 2017| -
Identification of simple reaction coordinates from complex dynamics
American Institute of Physics | 2017| -
CRF-PEPICO: Double velocity map imaging photoelectron photoion coincidence spectroscopy for reaction kinetics studies
American Institute of Physics | 2017| -
Canonical sampling through velocity rescaling
National licenceAmerican Institute of Physics | 2007| -
Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels
American Institute of Physics | 2017| -
Computational methodology for solubility prediction: Application to the sparingly soluble solutes
Free accessAmerican Institute of Physics | 2017| -
Excited states using semistochastic heat-bath configuration interaction
American Institute of Physics | 2017| -
Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems
American Institute of Physics | 2013|
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