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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| -
Perspective: Fundamental aspects of time-dependent density functional theory
Free accessAmerican Institute of Physics | 2016| -
The metallization and superconductivity of dense hydrogen sulfide
American Institute of Physics | 2014| -
Consistent structures and interactions by density functional theory with small atomic orbital basis sets
American Institute of Physics | 2015| -
Perspective: Machine learning potentials for atomistic simulations
Free accessAmerican Institute of Physics | 2016| -
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
American Institute of Physics | 2014| -
Observation and characterization of the smallest borospherene, B28− and B28
American Institute of Physics | 2016| -
Communication: Fitting potential energy surfaces with fundamental invariant neural network
Free accessAmerican Institute of Physics | 2016| -
Perspective: Kohn-Sham density functional theory descending a staircase
Free accessAmerican Institute of Physics | 2016| -
Long-range correlation energy calculated from coupled atomic response functions
American Institute of Physics | 2014| -
Perspective: Ultracold molecules and the dawn of cold controlled chemistry
Free accessAmerican Institute of Physics | 2016| -
A deterministic alternative to the full configuration interaction quantum Monte Carlo method
American Institute of Physics | 2016| -
The structure of water at a Pt(111) electrode and the potential of zero charge studied from first principles
American Institute of Physics | 2016| -
Introducing improved structural properties and salt dependence into a coarse-grained model of DNA
American Institute of Physics | 2015|
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