Gerald Knizia

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1 Active

CAREER: Quantum Embedding of Wave-Function Methods as Path to High-Accuracy Thermochemistry in Heterogeneous Catalysis
Knizia, G. (PI)
National Science Foundation
9/25/17 → 2/28/25
Project: Research project
Feasibility of a Novel Density Functional Method Outside the Kohn-Sham Framework for Modeling Global Potential Energy Surfaces of Molecular Chemical Reactions
Knizia, G. (PI)
Basic Energy Sciences
9/1/20 → 8/31/22
Project: Research project

40 Article
1 Chapter

Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors
Senjean, B., Sen, S., Repisky, M., Knizia, G. & Visscher, L., Mar 9 2021, In: Journal of Chemical Theory and Computation. 17, 3, p. 1337-1354 18 p.
Research output: Contribution to journal › Article › peer-review

Open Access
23 Scopus citations
Regional Embedding Enables High-Level Quantum Chemistry for Surface Science
Lau, B. T. G., Knizia, G. & Berkelbach, T. C., Jan 28 2021, In: Journal of Physical Chemistry Letters. 12, 3, p. 1104-1109 6 p.
Research output: Contribution to journal › Article › peer-review

Open Access
40 Scopus citations
Fast Evaluation of Two-Center Integrals over Gaussian Charge Distributions and Gaussian Orbitals with General Interaction Kernels
Peels, M. & Knizia, G., Apr 14 2020, In: Journal of Chemical Theory and Computation. 16, 4, p. 2570-2583 14 p.
Research output: Contribution to journal › Article › peer-review
12 Scopus citations
Molecular integrals from Fast Fourier Transforms (FFT) instead of recurrences: The McMurchie-Davidson case
Peels, M. & Knizia, G., Jun 21 2020, In: Journal of Chemical Physics. 152, 23, 231103.
Research output: Contribution to journal › Article › peer-review

Open Access
2 Scopus citations
Cationic Gold(I) Diarylallenylidene Complexes: Bonding Features and Ligand Effects
Sorbelli, D., Nunes dos Santos Comprido, L., Knizia, G., Hashmi, A. S. K., Belpassi, L., Belanzoni, P. & Klein, J. E. M. N., Jul 2 2019, In: ChemPhysChem. 20, 13, p. 1671-1679 9 p.
Research output: Contribution to journal › Article › peer-review

Open Access
21 Scopus citations

Gerald Knizia

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Collaborations and top research areas from the last five years

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CAREER: Quantum Embedding of Wave-Function Methods as Path to High-Accuracy Thermochemistry in Heterogeneous Catalysis

Feasibility of a Novel Density Functional Method Outside the Kohn-Sham Framework for Modeling Global Potential Energy Surfaces of Molecular Chemical Reactions

Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors

Regional Embedding Enables High-Level Quantum Chemistry for Surface Science

Fast Evaluation of Two-Center Integrals over Gaussian Charge Distributions and Gaussian Orbitals with General Interaction Kernels

Molecular integrals from Fast Fourier Transforms (FFT) instead of recurrences: The McMurchie-Davidson case

Cationic Gold(I) Diarylallenylidene Complexes: Bonding Features and Ligand Effects

Gerald Knizia

Fingerprint

Collaborations and top research areas from the last five years

Projects

CAREER: Quantum Embedding of Wave-Function Methods as Path to High-Accuracy Thermochemistry in Heterogeneous Catalysis

Feasibility of a Novel Density Functional Method Outside the Kohn-Sham Framework for Modeling Global Potential Energy Surfaces of Molecular Chemical Reactions

Research output

Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors

Regional Embedding Enables High-Level Quantum Chemistry for Surface Science

Fast Evaluation of Two-Center Integrals over Gaussian Charge Distributions and Gaussian Orbitals with General Interaction Kernels

Molecular integrals from Fast Fourier Transforms (FFT) instead of recurrences: The McMurchie-Davidson case

Cationic Gold(I) Diarylallenylidene Complexes: Bonding Features and Ligand Effects