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Scalable molecular dynamics on CPU and GPU architectures with NAMD
American Institute of Physics | 2020| -
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
Free accessAmerican 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| -
WIEN2k: An APW+lo program for calculating the properties of solids
Free accessAmerican Institute of Physics | 2020| -
SchNet – A deep learning architecture for molecules and materials
American Institute of Physics | 2018| -
Recent developments in the general atomic and molecular electronic structure system
American Institute of Physics | 2020| -
Perspective: Machine learning potentials for atomistic simulations
Free accessAmerican Institute of Physics | 2016| -
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
Free accessAmerican Institute of Physics | 2020| -
A generally applicable atomic-charge dependent London dispersion correction
American Institute of Physics | 2019| -
Perspective: Ga2O3 for ultra-high power rectifiers and MOSFETS
Free accessAmerican Institute of Physics | 2018| -
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
Free accessAmerican Institute of Physics | 2013| -
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
Free accessAmerican Institute of Physics | 2020| -
Perspective: Magnetic skyrmions—Overview of recent progress in an active research field
Free accessAmerican Institute of Physics | 2018| -
TRAVIS—A free analyzer for trajectories from molecular simulation
Free accessAmerican Institute of Physics | 2020| -
Unusual defect physics in CH3NH3PbI3 perovskite solar cell absorber
American Institute of Physics | 2014| -
PSI4 1.4: Open-source software for high-throughput quantum chemistry
American Institute of Physics | 2020|