Gerald Knizia
Professional Appointments and Affiliations
Associate Professor of Chemistry
Office
401A Chemistry Building
University Park, PA 16802
Email: knizia@psu.edu
(814) 867-6198
Mailing Address
104 Chemistry Building
Education
2010 Dr.rer.nat. in Chemistry, Universität Stuttgart
2006 Dipl.-Phys., Technische Universität Dresden
Selected Publications
Publications and Software
A full publication list is maintained at Google Scholar. Additional context on prior publications and various software applications developed over the years are provided on the group homepage.
Selected publications
G Knizia, JEMN Klein - Electron Flow in Reaction Mechanisms—Revealed from First Principles; Angew. Chem. Int. Ed. 2015, 54, pp 5518–5522
G Knizia, Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts; J. Chem. Theory Comput., 2013, 9, pp 4834–4843
G Knizia, GKL Chan - Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory; J. Chem. Theory Comput., 2013, 9, pp 1428–1432
HJ Werner, G Knizia, C Krause, M Schwilk, M Dornbach - Scalable Electron Correlation Methods I.: PNO-LMP2 with Linear Scaling in the Molecular Size and Near-Inverse-Linear Scaling in the Number of Processors; J. Chem. Theory Comput., 2015, 11, pp 484–507
LN dos Santos Comprido, JEMN Klein, G Knizia, J Kästner, ASK Hashmi - The Stabilizing Effects in Gold Carbene Complexes;
Angew. Chem. Int. Ed. 2015; 54, 10336–10340
JEMN Klein, B Miehlich, MS Holzwarth, M Bauer, M Milek, MM Khusniyarov, G Knizia, HJ Werner, B Plietker - The Electronic Ground State of [Fe(CO)3(NO)]−: A Spectroscopic and Theoretical Study; Angew. Chem. Int. Ed. 2014, 53, pp 1790–1794