articleTop 1% cited
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
Computer Physics Communications · 2010 · Vol. 181(9) · pp. 1477–1489
Marat Valiev✉(John Wiley & Sons (United States))Eric J. Bylaska(Pacific Northwest National Laboratory)Niranjan Govind(Pacific Northwest National Laboratory)Karol Kowalski(John Wiley & Sons (United States))Tjerk P. Straatsma(Pacific Northwest National Laboratory)Hubertus J. J. van Dam(Pacific Northwest National Laboratory)Dianxue Wang(Environmental Molecular Sciences Laboratory)Jarek Nieplocha(John Wiley & Sons (United States))Edoardo Aprà(Oak Ridge National Laboratory)Theresa L. Windus(Iowa State University)Wibe A. de Jong(Environmental Molecular Sciences Laboratory)
Advanced Chemical Physics StudiesSpectroscopy and Quantum Chemical StudiesCatalysis and Oxidation ReactionsComputer scienceFortranScalabilityComputational sciencePython (programming language)WorkstationByteIdentifierSource codeParallel computing
Citations
5,712
FWCI
130.37
field-weighted impact
References
143
Percentile
100%
vs. same field & year
Citations per year
Cited by
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and<i>GW</i>with numeric atom-centered orbital basis functions
New Journal of Physics · 2012 · 711 citations
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Molecular Physics · 2014 · 3,103 citations
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
Bioinformatics · 2013 · 7,468 citations
Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand–protein interactions
Bioorganic & Medicinal Chemistry · 2016 · 288 citations
The atomic simulation environment—a Python library for working with atoms
Journal of Physics Condensed Matter · 2017 · 4,399 citations
OpenMolcas: From Source Code to Insight
Journal of Chemical Theory and Computation · 2019 · 1,102 citations
Observation of an all-boron fullerene
Nature Chemistry · 2014 · 887 citations
References
Improved <scp>SCF</scp> convergence acceleration
Journal of Computational Chemistry · 1982 · 1,292 citations
Projector augmented-wave method
Physical review. B, Condensed matter · 1994 · 88,353 citations
Time-dependent density functional theory within the Tamm–Dancoff approximation
Chemical Physics Letters · 1999 · 2,246 citations
From ultrasoft pseudopotentials to the projector augmented-wave method
Physical review. B, Condensed matter · 1999 · 81,446 citations
Generalized Gradient Approximation Made Simple
Physical Review Letters · 1996 · 205,888 citations
Pseudopotentials that work: From H to Pu
Physical review. B, Condensed matter · 1982 · 3,352 citations
Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators
Physical review. A, General physics · 1986 · 2,468 citations
Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
Physical review. B, Condensed matter · 1993 · 17,093 citations
Citation Network
How this paper connects to the literature. Drag to explore, click any node to open that paper.