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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| -
Identification of slow molecular order parameters for Markov model construction
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| -
Continuous surface charge polarizable continuum models of solvation. I. General formalism
National licenceAmerican Institute of Physics | 2010| -
Simplified CCSD(T)-F12 methods: Theory and benchmarks
National licenceAmerican Institute of Physics | 2009| -
A benchmark for non-covalent interactions in solids
National licenceAmerican Institute of Physics | 2012| -
Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range
National licenceAmerican Institute of Physics | 2013| -
Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence
National licenceAmerican Institute of Physics | 2013| -
Using optimally tuned range separated hybrid functionals in ground-state calculations: Consequences and caveats
National licenceAmerican Institute of Physics | 2013| -
Property-optimized Gaussian basis sets for molecular response calculations
National licenceAmerican Institute of Physics | 2010| -
An efficient linear-scaling CCSD(T) method based on local natural orbitals
National licenceAmerican Institute of Physics | 2013| -
Canonical sampling through velocity rescaling
National licenceAmerican Institute of Physics | 2007| -
Hydration structure of salt solutions from ab initio molecular dynamics
National licenceAmerican Institute of Physics | 2013| -
Permutation invariant polynomial neural network approach to fitting potential energy surfaces
National licenceAmerican Institute of Physics | 2013| -
Microscopic theory of singlet exciton fission. II. Application to pentacene dimers and the role of superexchange
National licenceAmerican Institute of Physics | 2013| -
The relationship of dynamical heterogeneity to the Adam-Gibbs and random first-order transition theories of glass formation
National licenceAmerican Institute of Physics | 2013| -
Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals
National licenceAmerican Institute of Physics | 2013|
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