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Recent developments in the general atomic and molecular electronic structure system.
Barca GMJ, Bertoni C, Carrington L, Datta D, De Silva N, Deustua JE, Fedorov DG, Gour JR, Gunina AO, Guidez E, Harville T, Irle S, Ivanic J, Kowalski K, Leang SS, Li H, Li W, Lutz JJ, Magoulas I, Mato J, Mironov V, Nakata H, Pham BQ, Piecuch P, Poole D, Pruitt SR, Rendell AP, Roskop LB, Ruedenberg K, Sattasathuchana T, Schmidt MW, Shen J, Slipchenko L, Sosonkina M, Sundriyal V, Tiwari A, Galvez Vallejo JL, Westheimer B, Włoch M, Xu P, Zahariev F, Gordon MS. Barca GMJ, et al. Among authors: galvez vallejo jl. J Chem Phys. 2020 Apr 21;152(15):154102. doi: 10.1063/5.0005188. J Chem Phys. 2020. PMID: 32321259
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: galvez vallejo jl. 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
Faster Self-Consistent Field (SCF) Calculations on GPU Clusters.
Barca GMJ, Alkan M, Galvez-Vallejo JL, Poole DL, Rendell AP, Gordon MS. Barca GMJ, et al. Among authors: galvez vallejo jl. J Chem Theory Comput. 2021 Dec 14;17(12):7486-7503. doi: 10.1021/acs.jctc.1c00720. Epub 2021 Nov 15. J Chem Theory Comput. 2021. PMID: 34780186
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. J Chem Phys. 2023 Jul 28;159(4):044112. doi: 10.1063/5.0156399. J Chem Phys. 2023. PMID: 37497819
Quantum Chemical Modeling of Propellant Degradation.
Galvez Vallejo JL, Tow GM, Maginn EJ, Pham BQ, Datta D, Gordon MS. Galvez Vallejo JL, et al. J Phys Chem A. 2023 Mar 2;127(8):1874-1882. doi: 10.1021/acs.jpca.2c08722. Epub 2023 Feb 15. J Phys Chem A. 2023. PMID: 36791340