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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: hirata s. 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.
Equations of explicitly-correlated coupled-cluster methods.
Shiozaki T, Kamiya M, Hirata S, Valeev EF. Shiozaki T, et al. Among authors: hirata s. Phys Chem Chem Phys. 2008 Jun 21;10(23):3358-70. doi: 10.1039/b803704n. Epub 2008 May 20. Phys Chem Chem Phys. 2008. PMID: 18535718
Quantum chemistry of macromolecules and solids.
Hirata S. Hirata S. Phys Chem Chem Phys. 2009 Oct 14;11(38):8397-412. doi: 10.1039/b905812p. Epub 2009 Jul 27. Phys Chem Chem Phys. 2009. PMID: 19774268 Review.
NWChem: Past, present, and future.
Aprà E, Bylaska EJ, de Jong WA, Govind N, Kowalski K, Straatsma TP, Valiev M, van Dam HJJ, Alexeev Y, Anchell J, Anisimov V, Aquino FW, Atta-Fynn R, Autschbach J, Bauman NP, Becca JC, Bernholdt DE, Bhaskaran-Nair K, Bogatko S, Borowski P, Boschen J, Brabec J, Bruner A, Cauët E, Chen Y, Chuev GN, Cramer CJ, Daily J, Deegan MJO, Dunning TH Jr, Dupuis M, Dyall KG, Fann GI, Fischer SA, Fonari A, Früchtl H, Gagliardi L, Garza J, Gawande N, Ghosh S, Glaesemann K, Götz AW, Hammond J, Helms V, Hermes ED, Hirao K, Hirata S, Jacquelin M, Jensen L, Johnson BG, Jónsson H, Kendall RA, Klemm M, Kobayashi R, Konkov V, Krishnamoorthy S, Krishnan M, Lin Z, Lins RD, Littlefield RJ, Logsdail AJ, Lopata K, Ma W, Marenich AV, Martin Del Campo J, Mejia-Rodriguez D, Moore JE, Mullin JM, Nakajima T, Nascimento DR, Nichols JA, Nichols PJ, Nieplocha J, Otero-de-la-Roza A, Palmer B, Panyala A, Pirojsirikul T, Peng B, Peverati R, Pittner J, Pollack L, Richard RM, Sadayappan P, Schatz GC, Shelton WA, Silverstein DW, Smith DMA, Soares TA, Song D, Swart M, Taylor HL, Thomas GS, Tipparaju V, Truhlar DG, Tsemekhman K, Van Voorhis T, Vázquez-Mayagoitia Á, Verma P, Villa O, Vishnu A, Vogiatzis KD, Wang D, We… See abstract for full author list ➔ Aprà E, et al. Among authors: hirata s. J Chem Phys. 2020 May 14;152(18):184102. doi: 10.1063/5.0004997. J Chem Phys. 2020. PMID: 32414274
The exchange-correlation potential in ab initio density functional theory.
Bartlett RJ, Grabowski I, Hirata S, Ivanov S. Bartlett RJ, et al. Among authors: hirata s. J Chem Phys. 2005 Jan 15;122(3):34104. doi: 10.1063/1.1809605. J Chem Phys. 2005. PMID: 15740189
We show the relationship between the coupled-cluster approach and density functional theory, and connections and comparisons with our previous second-order correlation potential [OEP-MBPT(2) (OEP-optimized effective potential)] [I. Grabowski, S. Hirata, S. Iv …
We show the relationship between the coupled-cluster approach and density functional theory, and connections and comparisons with our previo …
1,117 results