Dupuis M - Search Results

1

Comment on "New insights in the electrocatalytic proton reduction and hydrogen oxidation by bioinspired catalysts: a DFT investigation".

Dupuis M, Chen S, Raugei S, DuBois DL, Bullock RM. Dupuis M, et al. J Phys Chem A. 2011 May 12;115(18):4861-5. doi: 10.1021/jp111479z. Epub 2011 Apr 19. J Phys Chem A. 2011. PMID: 21504191

2

Structure and energetics of clustered damage sites.

Miller JH, Aceves-Gaona A, Ernst MB, Haranczyk M, Gutowski M, Vorpagel ER, Dupuis M. Miller JH, et al. Among authors: dupuis m. Radiat Res. 2005 Oct;164(4 Pt 2):582-5. doi: 10.1667/rr3381.1. Radiat Res. 2005. PMID: 16187792

3

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

4

Ab initio molecular dynamics simulations of an excited state of X(-)(H(2)O)(3) (X = Cl, I) complex.

Kołaski M, Lee HM, Pak C, Dupuis M, Kim KS. Kołaski M, et al. Among authors: dupuis m. J Phys Chem A. 2005 Oct 27;109(42):9419-23. doi: 10.1021/jp0512816. J Phys Chem A. 2005. PMID: 16866390

5

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

6

Atomistic simulations of hydrated nafion and temperature effects on hydronium ion mobility.

Venkatnathan A, Devanathan R, Dupuis M. Venkatnathan A, et al. Among authors: dupuis m. J Phys Chem B. 2007 Jun 28;111(25):7234-44. doi: 10.1021/jp0700276. Epub 2007 May 23. J Phys Chem B. 2007. PMID: 17518488

7

Atomistic simulation of nafion membrane: I. Effect of hydration on membrane nanostructure.

Devanathan R, Venkatnathan A, Dupuis M. Devanathan R, et al. Among authors: dupuis m. J Phys Chem B. 2007 Jul 19;111(28):8069-79. doi: 10.1021/jp0726992. Epub 2007 Jun 20. J Phys Chem B. 2007. PMID: 17580862

8

Ab initio ONIOM-molecular dynamics (MD) study on the deamination reaction by cytidine deaminase.

Matsubara T, Dupuis M, Aida M. Matsubara T, et al. Among authors: dupuis m. J Phys Chem B. 2007 Aug 23;111(33):9965-74. doi: 10.1021/jp072732k. Epub 2007 Jul 28. J Phys Chem B. 2007. PMID: 17661509

9

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

10

Atomistic simulation of nafion membrane. 2. Dynamics of water molecules and hydronium ions.

Devanathan R, Venkatnathan A, Dupuis M. Devanathan R, et al. Among authors: dupuis m. J Phys Chem B. 2007 Nov 15;111(45):13006-13. doi: 10.1021/jp0761057. Epub 2007 Oct 20. J Phys Chem B. 2007. PMID: 17949078

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