Dupuis M - Search Results

1

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: dupuis m. J Chem Phys. 2020 May 14;152(18):184102. doi: 10.1063/5.0004997. J Chem Phys. 2020. PMID: 32414274

2

Characterization of electronic structure and properties of a Bis(histidine) heme model complex.

Smith DM, Dupuis M, Vorpagel ER, Straatsma TP. Smith DM, et al. Among authors: dupuis m. J Am Chem Soc. 2003 Mar 5;125(9):2711-7. doi: 10.1021/ja0280473. J Am Chem Soc. 2003. PMID: 12603159

3

Charge transport in metal oxides: a theoretical study of hematite alpha-Fe2O3.

Iordanova N, Dupuis M, Rosso KM. Iordanova N, et al. Among authors: dupuis m. J Chem Phys. 2005 Apr 8;122(14):144305. doi: 10.1063/1.1869492. J Chem Phys. 2005. PMID: 15847520

4

Reactions associated with ionization in water: a direct ab initio dynamics study of ionization in (H2O)17.

Furuhama A, Dupuis M, Hirao K. Furuhama A, et al. Among authors: dupuis m. J Chem Phys. 2006 Apr 28;124(16):164310. doi: 10.1063/1.2194904. J Chem Phys. 2006. PMID: 16674138

5

Ab initio electronic structure study of one-electron reduction of polychlorinated ethylenes.

Bylaska EJ, Dupuis M, Tratnyek PG. Bylaska EJ, et al. Among authors: dupuis m. J Phys Chem A. 2005 Jul 7;109(26):5905-16. doi: 10.1021/jp0407526. J Phys Chem A. 2005. PMID: 16833925

6

Electronic coupling between heme electron-transfer centers and its decay with distance depends strongly on relative orientation.

Smith DM, Rosso KM, Dupuis M, Valiev M, Straatsma TP. Smith DM, et al. Among authors: dupuis m. J Phys Chem B. 2006 Aug 10;110(31):15582-8. doi: 10.1021/jp057068r. J Phys Chem B. 2006. PMID: 16884282

7

Hybrid approach for free energy calculations with high-level methods: application to the SN2 reaction of CHCl3 and OH- in water.

Valiev M, Garrett BC, Tsai MK, Kowalski K, Kathmann SM, Schenter GK, Dupuis M. Valiev M, et al. Among authors: dupuis m. J Chem Phys. 2007 Aug 7;127(5):051102. doi: 10.1063/1.2768343. J Chem Phys. 2007. PMID: 17688327

8

Signature OH absorption spectrum from cluster models of solvation: a solvent-to-solute charge transfer state.

Tsai MK, Kowalski K, Valiev M, Dupuis M. Tsai MK, et al. Among authors: dupuis m. J Phys Chem A. 2007 Oct 25;111(42):10478-82. doi: 10.1021/jp074617f. Epub 2007 Oct 3. J Phys Chem A. 2007. PMID: 17914775

9

Combined quantum mechanical and molecular mechanics studies of the electron-transfer reactions involving carbon tetrachloride in solution.

Valiev M, Bylaska EJ, Dupuis M, Tratnyek PG. Valiev M, et al. Among authors: dupuis m. J Phys Chem A. 2008 Mar 27;112(12):2713-20. doi: 10.1021/jp7104709. Epub 2008 Feb 26. J Phys Chem A. 2008. PMID: 18298106

10

One-electron-transfer reactions of polychlorinated ethylenes: concerted and stepwise cleavages.

Bylaska EJ, Dupuis M, Tratnyek PG. Bylaska EJ, et al. Among authors: dupuis m. J Phys Chem A. 2008 Apr 24;112(16):3712-21. doi: 10.1021/jp711021d. Epub 2008 Mar 27. J Phys Chem A. 2008. PMID: 18366197

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