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The metallization and superconductivity of dense hydrogen sulfide
American Institute of Physics | 2014| -
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
American Institute of Physics | 2014| -
Communication: Fitting potential energy surfaces with fundamental invariant neural network
Free accessAmerican Institute of Physics | 2016| -
Consistent structures and interactions by density functional theory with small atomic orbital basis sets
American Institute of Physics | 2015| -
Perspective: Fifty years of density-functional theory in chemical physics
Free accessAmerican Institute of Physics | 2014| -
ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
American Institute of Physics | 2016| -
Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces
American Institute of Physics | 2014| -
Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning
American Institute of Physics | 2014| -
Perspective: Kohn-Sham density functional theory descending a staircase
Free accessAmerican Institute of Physics | 2016| -
Structure and dynamics of TIP3P, TIP4P, and TIP5P water near smooth and atomistic walls of different hydroaffinity
American Institute of Physics | 2014| -
Mutual diffusion of binary liquid mixtures containing methanol, ethanol, acetone, benzene, cyclohexane, toluene, and carbon tetrachloride
American Institute of Physics | 2016| -
A deterministic alternative to the full configuration interaction quantum Monte Carlo method
American Institute of Physics | 2016| -
Daubechies wavelets for linear scaling density functional theory
American Institute of Physics | 2014| -
Molecular simulation of flow-enhanced nucleation in n-eicosane melts under steady shear and uniaxial extension
American Institute of Physics | 2016| -
Optimized parameter selection reveals trends in Markov state models for protein folding
American Institute of Physics | 2016|
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