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2004 2
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Page 1
Some Recent Advances in Density-Based Reactivity Theory.
He X, Li M, Rong C, Zhao D, Liu W, Ayers PW, Liu S. He X, et al. Among authors: ayers pw. J Phys Chem A. 2024 Feb 22;128(7):1183-1196. doi: 10.1021/acs.jpca.3c07997. Epub 2024 Feb 8. J Phys Chem A. 2024. PMID: 38329898 Review.
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.
Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov AV, Ayers PW, Baerends EJ, Barone V, Calaminici P, Cancès E, Carter EA, Chattaraj PK, Chermette H, Ciofini I, Crawford TD, De Proft F, Dobson JF, Draxl C, Frauenheim T, Fromager E, Fuentealba P, Gagliardi L, Galli G, Gao J, Geerlings P, Gidopoulos N, Gill PMW, Gori-Giorgi P, Görling A, Gould T, Grimme S, Gritsenko O, Jensen HJA, Johnson ER, Jones RO, Kaupp M, Köster AM, Kronik L, Krylov AI, Kvaal S, Laestadius A, Levy M, Lewin M, Liu S, Loos PF, Maitra NT, Neese F, Perdew JP, Pernal K, Pernot P, Piecuch P, Rebolini E, Reining L, Romaniello P, Ruzsinszky A, Salahub DR, Scheffler M, Schwerdtfeger P, Staroverov VN, Sun J, Tellgren E, Tozer DJ, Trickey SB, Ullrich CA, Vela A, Vignale G, Wesolowski TA, Xu X, Yang W. Teale AM, et al. Among authors: ayers pw. Phys Chem Chem Phys. 2022 Dec 7;24(47):28700-28781. doi: 10.1039/d2cp02827a. Phys Chem Chem Phys. 2022. PMID: 36269074 Free PMC article. Review.
Nine questions on energy decomposition analysis.
Andrés J, Ayers PW, Boto RA, Carbó-Dorca R, Chermette H, Cioslowski J, Contreras-García J, Cooper DL, Frenking G, Gatti C, Heidar-Zadeh F, Joubert L, Martín Pendás Á, Matito E, Mayer I, Misquitta AJ, Mo Y, Pilmé J, Popelier PLA, Rahm M, Ramos-Cordoba E, Salvador P, Schwarz WHE, Shahbazian S, Silvi B, Solà M, Szalewicz K, Tognetti V, Weinhold F, Zins ÉL. Andrés J, et al. Among authors: ayers pw. J Comput Chem. 2019 Oct 5;40(26):2248-2283. doi: 10.1002/jcc.26003. Epub 2019 Jun 28. J Comput Chem. 2019. PMID: 31251411
Constrained iterative Hirshfeld charges: A variational approach.
Pujal L, van Zyl M, Vöhringer-Martinez E, Verstraelen T, Bultinck P, Ayers PW, Heidar-Zadeh F. Pujal L, et al. Among authors: ayers pw. J Chem Phys. 2022 May 21;156(19):194109. doi: 10.1063/5.0089466. J Chem Phys. 2022. PMID: 35597660
Richardson-Gaudin mean-field for strong correlation in quantum chemistry.
Johnson PA, Fecteau CÉ, Berthiaume F, Cloutier S, Carrier L, Gratton M, Bultinck P, De Baerdemacker S, Van Neck D, Limacher P, Ayers PW. Johnson PA, et al. Among authors: ayers pw. J Chem Phys. 2020 Sep 14;153(10):104110. doi: 10.1063/5.0022189. J Chem Phys. 2020. PMID: 32933287
196 results