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CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
Free accessAmerican Institute of Physics | 2020| -
Scalable molecular dynamics on CPU and GPU architectures with NAMD
American Institute of Physics | 2020| -
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 generally applicable atomic-charge dependent London dispersion correction
American Institute of Physics | 2019| -
SchNet – A deep learning architecture for molecules and materials
American Institute of Physics | 2018| -
WIEN2k: An APW+lo program for calculating the properties of solids
Free accessAmerican Institute of Physics | 2020| -
Implicit self-consistent electrolyte model in plane-wave density-functional theory
American Institute of Physics | 2019| -
Recent developments in the general atomic and molecular electronic structure system
American Institute of Physics | 2020| -
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
Free accessAmerican Institute of Physics | 2020| -
Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics
American Institute of Physics | 2018| -
B97-3c: A revised low-cost variant of the B97-D density functional method
American Institute of Physics | 2018| -
Machine learning for interatomic potential models
Free accessAmerican Institute of Physics | 2020| -
Perspective: Fifty years of density-functional theory in chemical physics
Free accessAmerican Institute of Physics | 2014| -
FCHL revisited: Faster and more accurate quantum machine learning
Free accessAmerican Institute of Physics | 2020|
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