Gerald Knizia
Affiliations: | Chemistry | Pennsylvania State University, State College, PA, United States |
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"Gerald Knizia"
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| Senjean B, Sen S, Repisky M, et al. (2021) Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors. Journal of Chemical Theory and Computation |
| Lau BTG, Knizia G, Berkelbach TC. (2021) Regional Embedding Enables High-Level Quantum Chemistry for Surface Science. The Journal of Physical Chemistry Letters. 1104-1109 |
| Al-Saadon R, Shiozaki T, Knizia G. (2019) Visualizing Complex-Valued Molecular Orbitals. The Journal of Physical Chemistry. A |
| Győrffy W, Knizia G, Werner HJ. (2017) Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory. The Journal of Chemical Physics. 147: 214101 |
| Sayfutyarova ER, Sun Q, Chan GK, et al. (2017) Automated construction of molecular active spaces from atomic valence orbitals. Journal of Chemical Theory and Computation |
| Sharma S, Knizia G, Guo S, et al. (2017) Combining internally contracted states and matrix product states to perform multireference perturbation theory. Journal of Chemical Theory and Computation |
| Werner HJ, Knizia G, Krause C, et al. (2015) Scalable Electron Correlation Methods I.: PNO-LMP2 with Linear Scaling in the Molecular Size and Near-Inverse-Linear Scaling in the Number of Processors. Journal of Chemical Theory and Computation. 11: 484-507 |
| Klein JE, Miehlich B, Holzwarth MS, et al. (2014) The electronic ground state of [Fe(CO)3 (NO)](-) : a spectroscopic and theoretical study. Angewandte Chemie (International Ed. in English). 53: 1790-4 |
| Knizia G, Chan GK. (2013) Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory. Journal of Chemical Theory and Computation. 9: 1428-32 |
| Knizia G. (2013) Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts. Journal of Chemical Theory and Computation. 9: 4834-43 |