Bio
Frank Neese is a German theoretical chemist at the Max Planck Institute for Coal Research. He is the author of more than 440 scientific articles in journals of Chemistry,…
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The last 5 uploaded publications
<scp>All‐electron</scp> scalar relativistic basis sets for the elements Rb–Xe
Julian D. Rolfes, Frank Neese, Dimitrios A. Pantazis (2020). <scp>All‐electron</scp> scalar relativistic basis sets for the elements Rb–Xe. Journal of Computational Chemistry, 41(20), pp. 1842-1849, DOI: 10.1002/jcc.26355.
Article243 days agoSoftware update: the ORCA program system, version 4.0
Frank Neese (2017). Software update: the ORCA program system, version 4.0. Wiley Interdisciplinary Reviews Computational Molecular Science, 8(1), DOI: 10.1002/wcms.1327.
Article246 days agoPrediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling
Frank Neese (2008). Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling. Coordination Chemistry Reviews, 253(5-6), pp. 526-563, DOI: 10.1016/j.ccr.2008.05.014.
Article246 days agoThe ORCA quantum chemistry program package
Frank Neese, Frank Wennmohs, Ute Becker, Christoph Riplinger (2020). The ORCA quantum chemistry program package. The Journal of Chemical Physics, 152(22), DOI: 10.1063/5.0004608.
Article243 days agoSoftware update: The <scp>ORCA</scp> program system—Version 5.0
Frank Neese (2022). Software update: The <scp>ORCA</scp> program system—Version 5.0. Wiley Interdisciplinary Reviews Computational Molecular Science, 12(5), DOI: 10.1002/wcms.1606.
Article243 days ago