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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| -
WIEN2k: An APW+lo program for calculating the properties of solids
Free accessAmerican Institute of Physics | 2020| -
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
Free accessAmerican Institute of Physics | 2020| -
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
Free accessAmerican Institute of Physics | 2020| -
Perspective: Machine learning potentials for atomistic simulations
Free accessAmerican Institute of Physics | 2016| -
TRAVIS—A free analyzer for trajectories from molecular simulation
Free accessAmerican Institute of Physics | 2020| -
Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]
Free accessAmerican Institute of Physics | 2018| -
Alchemical and structural distribution based representation for universal quantum machine learning
Free accessAmerican Institute of Physics | 2018| -
Perspective: Fifty years of density-functional theory in chemical physics
Free accessAmerican Institute of Physics | 2014| -
Machine learning for interatomic potential models
Free accessAmerican Institute of Physics | 2020| -
FCHL revisited: Faster and more accurate quantum machine learning
Free accessAmerican Institute of Physics | 2020| -
Molecular polaritons for controlling chemistry with quantum optics
Free accessAmerican Institute of Physics | 2020| -
Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
Free accessAmerican Institute of Physics | 2020| -
Orientation and characterization of immobilized antibodies for improved immunoassays (Review)
Free accessAmerican Institute of Physics | 2017| -
The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges
Free accessAmerican Institute of Physics | 2020| -
The microfluidics of the eccrine sweat gland, including biomarker partitioning, transport, and biosensing implications
Free accessAmerican Institute of Physics | 2015|
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