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Page 1
Advances in methods and algorithms in a modern quantum chemistry program package.
Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA Jr, Lochan RC, Wang T, Beran GJ, Besley NA, Herbert JM, Lin CY, Van Voorhis T, Chien SH, Sodt A, Steele RP, Rassolov VA, Maslen PE, Korambath PP, Adamson RD, Austin B, Baker J, Byrd EF, Dachsel H, Doerksen RJ, Dreuw A, Dunietz BD, Dutoi AD, Furlani TR, Gwaltney SR, Heyden A, Hirata S, Hsu CP, Kedziora G, Khalliulin RZ, Klunzinger P, Lee AM, Lee MS, Liang W, Lotan I, Nair N, Peters B, Proynov EI, Pieniazek PA, Rhee YM, Ritchie J, Rosta E, Sherrill CD, Simmonett AC, Subotnik JE, Woodcock HL 3rd, Zhang W, Bell AT, Chakraborty AK, Chipman DM, Keil FJ, Warshel A, Hehre WJ, Schaefer HF 3rd, Kong J, Krylov AI, Gill PM, Head-Gordon M. Shao Y, et al. Among authors: kedziora g. Phys Chem Chem Phys. 2006 Jul 21;8(27):3172-91. doi: 10.1039/b517914a. Epub 2006 Jun 12. Phys Chem Chem Phys. 2006. PMID: 16902710 Review.
Accurate prediction by AlphaFold2 for ligand binding in a reductive dehalogenase and implications for PFAS (per- and polyfluoroalkyl substance) biodegradation.
Guo HB, Varaljay VA, Kedziora G, Taylor K, Farajollahi S, Lombardo N, Harper E, Hung C, Gross M, Perminov A, Dennis P, Kelley-Loughnane N, Berry R. Guo HB, et al. Among authors: kedziora g. Sci Rep. 2023 Mar 11;13(1):4082. doi: 10.1038/s41598-023-30310-x. Sci Rep. 2023. PMID: 36906658 Free PMC article.
The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry.
Lischka H, Shepard R, Müller T, Szalay PG, Pitzer RM, Aquino AJA, Araújo do Nascimento MM, Barbatti M, Belcher LT, Blaudeau JP, Borges I Jr, Brozell SR, Carter EA, Das A, Gidofalvi G, González L, Hase WL, Kedziora G, Kertesz M, Kossoski F, Machado FBC, Matsika S, do Monte SA, Nachtigallová D, Nieman R, Oppel M, Parish CA, Plasser F, Spada RFK, Stahlberg EA, Ventura E, Yarkony DR, Zhang Z. Lischka H, et al. Among authors: kedziora g. J Chem Phys. 2020 Apr 7;152(13):134110. doi: 10.1063/1.5144267. J Chem Phys. 2020. PMID: 32268762
Bond breaking in epoxy systems: A combined QM/MM approach.
Barr SA, Kedziora GS, Ecker AM, Moller JC, Berry RJ, Breitzman TD. Barr SA, et al. Among authors: kedziora gs. J Chem Phys. 2016 Jun 28;144(24):244904. doi: 10.1063/1.4954507. J Chem Phys. 2016. PMID: 27369541
17 results