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Gerald Knizia - Publications

Affiliations: 
Chemistry Pennsylvania State University, State College, PA, United States 
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20 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Senjean B, Sen S, Repisky M, Knizia G, Visscher L. Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors. Journal of Chemical Theory and Computation. PMID 33555866 DOI: 10.1021/acs.jctc.0c00964  0.312
2021 Lau BTG, Knizia G, Berkelbach TC. Regional Embedding Enables High-Level Quantum Chemistry for Surface Science. The Journal of Physical Chemistry Letters. 1104-1109. PMID 33475362 DOI: 10.1021/acs.jpclett.0c03274  0.584
2019 Al-Saadon R, Shiozaki T, Knizia G. Visualizing Complex-Valued Molecular Orbitals. The Journal of Physical Chemistry. A. PMID 30900892 DOI: 10.1021/Acs.Jpca.9B01134  0.46
2017 Győrffy W, Knizia G, Werner HJ. Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory. The Journal of Chemical Physics. 147: 214101. PMID 29221401 DOI: 10.1063/1.5003065  0.59
2017 Sayfutyarova ER, Sun Q, Chan GK, Knizia G. Automated construction of molecular active spaces from atomic valence orbitals. Journal of Chemical Theory and Computation. PMID 28731706 DOI: 10.1021/Acs.Jctc.7B00128  0.557
2017 Sharma S, Knizia G, Guo S, Alavi A. Combining internally contracted states and matrix product states to perform multireference perturbation theory. Journal of Chemical Theory and Computation. PMID 28060507 DOI: 10.1021/Acs.Jctc.6B00898  0.561
2015 Werner HJ, Knizia G, Krause C, Schwilk M, Dornbach M. 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. PMID 26580908 DOI: 10.1021/Ct500725E  0.57
2014 Klein JE, Miehlich B, Holzwarth MS, Bauer M, Milek M, Khusniyarov MM, Knizia G, Werner HJ, Plietker B. The electronic ground state of [Fe(CO)3 (NO)](-) : a spectroscopic and theoretical study. Angewandte Chemie (International Ed. in English). 53: 1790-4. PMID 24482198 DOI: 10.1002/anie.201309767  0.389
2013 Knizia G, Chan GK. Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory. Journal of Chemical Theory and Computation. 9: 1428-32. PMID 26587604 DOI: 10.1021/ct301044e  0.536
2013 Knizia G. Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts. Journal of Chemical Theory and Computation. 9: 4834-43. PMID 26583402 DOI: 10.1021/ct400687b  0.307
2013 Gy?rffy W, Shiozaki T, Knizia G, Werner HJ. Analytical energy gradients for second-order multireference perturbation theory using density fitting. The Journal of Chemical Physics. 138: 104104. PMID 23514462 DOI: 10.1063/1.4793737  0.621
2012 Knizia G, Chan GK. Density matrix embedding: a simple alternative to dynamical mean-field theory. Physical Review Letters. 109: 186404. PMID 23215304 DOI: 10.1103/PhysRevLett.109.186404  0.549
2011 Knizia G, Li W, Simon S, Werner HJ. Determining the Numerical Stability of Quantum Chemistry Algorithms. Journal of Chemical Theory and Computation. 7: 2387-2398. PMID 26606614 DOI: 10.1021/Ct200239P  0.492
2011 Shamasundar KR, Knizia G, Werner HJ. A new internally contracted multi-reference configuration interaction method. The Journal of Chemical Physics. 135: 054101. PMID 21823684 DOI: 10.1063/1.3609809  0.536
2011 Shiozaki T, Knizia G, Werner HJ. Explicitly correlated multireference configuration interaction: MRCI-F12. The Journal of Chemical Physics. 134: 034113. PMID 21261336 DOI: 10.1063/1.3528720  0.622
2009 Hill JG, Peterson KA, Knizia G, Werner HJ. Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets. The Journal of Chemical Physics. 131: 194105. PMID 19929044 DOI: 10.1063/1.3265857  0.544
2009 Rauhut G, Knizia G, Werner HJ. Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory. The Journal of Chemical Physics. 130: 054105. PMID 19206956 DOI: 10.1063/1.3070236  0.449
2009 Knizia G, Adler TB, Werner HJ. Simplified CCSD(T)-F12 methods: theory and benchmarks. The Journal of Chemical Physics. 130: 054104. PMID 19206955 DOI: 10.1063/1.3054300  0.546
2008 Knizia G, Werner HJ. Explicitly correlated RMP2 for high-spin open-shell reference states. The Journal of Chemical Physics. 128: 154103. PMID 18433186 DOI: 10.1063/1.2889388  0.586
2007 Adler TB, Knizia G, Werner HJ. A simple and efficient CCSD(T)-F12 approximation. The Journal of Chemical Physics. 127: 221106. PMID 18081383 DOI: 10.1063/1.2817618  0.533
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