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Gerald Knizia

Associate Professor of Chemistry


Professional Appointments and Affiliations

Associate Professor of Chemistry


401A Chemistry Building
University Park, PA 16802
(814) 867-6198

Mailing Address

104 Chemistry Building


2010 Dr.rer.nat. in Chemistry, Universität Stuttgart

2006 Dipl.-Phys., Technische Universität Dresden

Selected Publications

Publications and Software

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 PrinciplesAngew. Chem. Int. Ed. 2015, 54, pp 5518–5522

G Knizia, Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical ConceptsJ. Chem. Theory Comput., 2013, 9, pp 4834–4843

G Knizia,  GKL Chan - Density Matrix Embedding: A Strong-Coupling Quantum Embedding TheoryJ. 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 ProcessorsJ. 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 StudyAngew. Chem. Int. Ed. 2014, 53, pp 1790–1794