Gerald Knizia

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2021
Publications (10 Years): 14

Top Topics

Silver Nanoparticles

Reduced Graphene Oxide

Electron Transfer

Molecular Dynamics

Top Venues

Journal of chemical theory and computation

Chemistry (Weinheim an der Bergstrasse, Germany)

Angewandte Chemie (International ed. in English)

The journal of physical chemistry letters

This page only lists publications with an associated author ORCID identifier.

Publications

Bruno Senjean, Souloke Sen, Michal Repisky, Gerald Knizia, Lucas Visscher
Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors. Journal of chemical theory and computation 17 (3) (2021)
Bryan T G Lau, Gerald Knizia, Timothy C Berkelbach
Regional Embedding Enables High-Level Quantum Chemistry for Surface Science. The journal of physical chemistry letters 12 (3) (2021)
Mieke Peels, Gerald Knizia
Fast Evaluation of Two-Center Integrals over Gaussian Charge Distributions and Gaussian Orbitals with General Interaction Kernels. Journal of chemical theory and computation 16 (4) (2020)
Rachael Al-Saadon, Toru Shiozaki, Gerald Knizia
Visualizing Complex-Valued Molecular Orbitals. The journal of physical chemistry. A 123 (14) (2019)
Diego Sorbelli, Laura Nunes Dos Santos Comprido, Gerald Knizia, A Stephen K Hashmi, Leonardo Belpassi, Paola Belanzoni, Johannes E M N Klein
Cationic Gold(I) Diarylallenylidene Complexes: Bonding Features and Ligand Effects. Chemphyschem : a European journal of chemical physics and physical chemistry 20 (13) (2019)
Johannes E M N Klein, Gerald Knizia, Henry S Rzepa
Epoxidation of Alkenes by Peracids: From Textbook Mechanisms to a Quantum Mechanically Derived Curly-Arrow Depiction. ChemistryOpen 8 (10) (2019)
Jelte S Steen, Gerald Knizia, Johannes E M N Klein
σ-Noninnocence: Masked Phenyl-Cation Transfer at Formal NiIV. Angewandte Chemie (International ed. in English) 58 (37) (2019)
Alyssa V Bienvenu, Gerald Knizia
Efficient Treatment of Local Meta-generalized Gradient Density Functionals via Auxiliary Density Expansion: The Density Fitting J + X Approximation. Journal of chemical theory and computation 14 (3) (2018)
Johannes E M N Klein, Gerald Knizia
cPCET versus HAT: A Direct Theoretical Method for Distinguishing X-H Bond-Activation Mechanisms. Angewandte Chemie (International ed. in English) 57 (37) (2018)
Johannes E M N Klein, Remco W A Havenith, Gerald Knizia
The Pentagonal-Pyramidal Hexamethylbenzene Dication: Many Shades of Coordination Chemistry at Carbon. Chemistry (Weinheim an der Bergstrasse, Germany) 24 (47) (2018)
Johannes E M N Klein, Gerald Knizia, Laura Nunes Dos Santos Comprido, Johannes Karwounopoulos, A Stephen K Hashmi
C(sp3 )-H Bond Activation by Vinylidene Gold(I) Complexes: A Concerted Asynchronous or Stepwise Process? Chemistry (Weinheim an der Bergstrasse, Germany) 23 (63) (2017)
Wei-Min Ching, Ang Zhou, Johannes E M N Klein, Ruixi Fan, Gerald Knizia, Christopher J Cramer, Yisong Guo, Lawrence Que
Characterization of the Fleeting Hydroxoiron(III) Complex of the Pentadentate TMC-py Ligand. Inorganic chemistry 56 (18) (2017)
Elvira R Sayfutyarova, Qiming Sun, Garnet Kin-Lic Chan, Gerald Knizia
Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals. Journal of chemical theory and computation 13 (9) (2017)
Laura Nunes Dos Santos Comprido, Johannes E M N Klein, Gerald Knizia, Johannes Karwounopoulos, A Stephen K Hashmi
On the Accessible Reaction Channels of Vinyl Gold(I) Species: π- and σ-Pathways. Chemistry (Weinheim an der Bergstrasse, Germany) 23 (45) (2017)