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108.3K
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Natural SciencesChemistryComputational ChemistryPhysicsAb Initio MethodsTheoretical ChemistryQuantum ChemistryElectronic Structure TheoryMolecular Orbital TheoryDensity Functional Theory
Publications per year
2011–2026
922
922
Software update: the ORCA program system, version 4.0
Frank Neese · 2017 · 5.8K citations
Natural Sciences, Chemistry, Physics +15
Software update: The <scp>ORCA</scp> program system—Version 5.0
Frank Neese · 2022 · 4.6K citations · Full text
Natural Sciences, Chemistry, Physics +16
Molpro: a general‐purpose quantum chemistry program package
Hans‐Joachim Werner, Peter J. Knowles, Gerald Knizia et al. · 2011 · 3.8K citations
Natural Sciences, Chemistry, Physics +13
<scp>cp2k:</scp> atomistic simulations of condensed matter systems
Jürg Hutter, Marcella Iannuzzi, Florian Schiffmann et al. · 2013 · 2.9K citations
Natural Sciences, Chemistry, Physics +17
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