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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: kong j. 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.
Improved self-consistent and resolution-of-identity approximated Becke'05 density functional model of nondynamic electron correlation.
Proynov E, Liu F, Shao Y, Kong J. Proynov E, et al. Among authors: kong j. J Chem Phys. 2012 Jan 21;136(3):034102. doi: 10.1063/1.3676726. J Chem Phys. 2012. PMID: 22280739 Free PMC article.
In a recent letter [E. Proynov, Y. Shao, and J. Kong, Chem. Phys. Lett. 493, 381 (2010)], Becke's B05 model of nondynamic electron correlation in density functional theory was implemented self-consistently with computational efficiency (the "SCF-RI-B05" scheme). ...
In a recent letter [E. Proynov, Y. Shao, and J. Kong, Chem. Phys. Lett. 493, 381 (2010)], Becke's B05 model of nondynamic elec …
Ewald mesh method for quantum mechanical calculations.
Chang CM, Shao Y, Kong J. Chang CM, et al. Among authors: kong j. J Chem Phys. 2012 Mar 21;136(11):114112. doi: 10.1063/1.3694829. J Chem Phys. 2012. PMID: 22443753 Free PMC article.
An Improved meta-GGA Correlation Functional of the Lap Family.
Proynov E, Kong J. Proynov E, et al. Among authors: kong j. J Chem Theory Comput. 2012 Apr 10;8(4):1514. doi: 10.1021/ct2009076. Epub 2012 Mar 21. J Chem Theory Comput. 2012. PMID: 26596761 No abstract available.
4,992 results