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Recent developments in the general atomic and molecular electronic structure system.
J Chem Phys. 2020 Apr 21;152(15):154102. doi: 10.1063/5.0005188.
J Chem Phys. 2020.
PMID: 32321259
Scalable ab initio fragmentation methods based on a truncated expansion of the non-orthogonal molecular orbital model.
Westheimer BM, Gordon MS.
Westheimer BM, et al.
J Chem Phys. 2021 Oct 21;155(15):154101. doi: 10.1063/5.0064864.
J Chem Phys. 2021.
PMID: 34686043
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General, Rigorous Approach for the Treatment of Interfragment Covalent Bonds.
Westheimer BM, Gordon MS.
Westheimer BM, et al.
J Phys Chem A. 2022 Oct 6;126(39):6995-7006. doi: 10.1021/acs.jpca.2c04015. Epub 2022 Sep 27.
J Phys Chem A. 2022.
PMID: 36166638
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Novel Computer Architectures and Quantum Chemistry.
Gordon MS, Barca G, Leang SS, Poole D, Rendell AP, Galvez Vallejo JL, Westheimer B.
Gordon MS, et al. Among authors: westheimer b.
J Phys Chem A. 2020 Jun 11;124(23):4557-4582. doi: 10.1021/acs.jpca.0c02249. Epub 2020 May 21.
J Phys Chem A. 2020.
PMID: 32379450
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The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures.
Zahariev F, Xu P, Westheimer BM, Webb S, Galvez Vallejo J, Tiwari A, Sundriyal V, Sosonkina M, Shen J, Schoendorff G, Schlinsog M, Sattasathuchana T, Ruedenberg K, Roskop LB, Rendell AP, Poole D, Piecuch P, Pham BQ, Mironov V, Mato J, Leonard S, Leang SS, Ivanic J, Hayes J, Harville T, Gururangan K, Guidez E, Gerasimov IS, Friedl C, Ferreras KN, Elliott G, Datta D, Cruz DDA, Carrington L, Bertoni C, Barca GMJ, Alkan M, Gordon MS.
Zahariev F, et al. Among authors: westheimer bm.
J Chem Theory Comput. 2023 Oct 24;19(20):7031-7055. doi: 10.1021/acs.jctc.3c00379. Epub 2023 Oct 4.
J Chem Theory Comput. 2023.
PMID: 37793073
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Toward an extreme-scale electronic structure system.
Galvez Vallejo JL, Snowdon C, Stocks R, Kazemian F, Yan Yu FC, Seidl C, Seeger Z, Alkan M, Poole D, Westheimer BM, Basha M, De La Pierre M, Rendell A, Izgorodina EI, Gordon MS, Barca GMJ.
Galvez Vallejo JL, et al. Among authors: westheimer bm.
J Chem Phys. 2023 Jul 28;159(4):044112. doi: 10.1063/5.0156399.
J Chem Phys. 2023.
PMID: 37497819
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