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,…
Researcher Links
Publications by Type
Loading publications…
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.
Article173 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.
Article176 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.
Article176 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.
Article173 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.
Article173 days ago