Valiev M - Search Results

1

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. J Chem Phys. 2007 Aug 7;127(5):051102. doi: 10.1063/1.2768343. J Chem Phys. 2007. PMID: 17688327

2

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: valiev m. J Phys Chem B. 2006 Aug 10;110(31):15582-8. doi: 10.1021/jp057068r. J Phys Chem B. 2006. PMID: 16884282

3

Asymptotic extrapolation scheme for large-scale calculations with hybrid coupled cluster and molecular dynamics simulations.

Kowalski K, Valiev M. Kowalski K, et al. Among authors: valiev m. J Phys Chem A. 2006 Dec 7;110(48):13106-11. doi: 10.1021/jp064266p. J Phys Chem A. 2006. PMID: 17134172

4

Hybrid coupled cluster and molecular dynamics approach: application to the excitation spectrum of cytosine in the native DNA environment.

Valiev M, Kowalski K. Valiev M, et al. J Chem Phys. 2006 Dec 7;125(21):211101. doi: 10.1063/1.2403847. J Chem Phys. 2006. PMID: 17166008

5

Structure and dynamics of the hydration shells of the Al3+ ion.

Bylaska EJ, Valiev M, Rustad JR, Weare JH. Bylaska EJ, et al. Among authors: valiev m. J Chem Phys. 2007 Mar 14;126(10):104505. doi: 10.1063/1.2566868. J Chem Phys. 2007. PMID: 17362073

6

Calculations of molecular properties in hybrid coupled-cluster and molecular mechanics approach.

Hammond JR, Valiev M, deJong WA, Kowalski K. Hammond JR, et al. Among authors: valiev m. J Phys Chem A. 2007 Jun 28;111(25):5492-8. doi: 10.1021/jp070553x. Epub 2007 Jun 5. J Phys Chem A. 2007. PMID: 17547377

This code can be easily incorporated into combined [Valiev, M.; Kowalski, K. J. Chem. Phys. 2006, 125, 211101] classical molecular mechanics (MM) and ab initio coupled-cluster (CC) calculations using NWChem, enabling us to study molecular properties in a realistic e …

This code can be easily incorporated into combined [Valiev, M.; Kowalski, K. J. Chem. Phys. 2006, 125, 211101] classical molec …

7

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: valiev 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

8

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. 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

9

Application of high-level iterative coupled-cluster methods to the cytosine molecule.

Kowalski K, Valiev M. Kowalski K, et al. Among authors: valiev m. J Phys Chem A. 2008 Jun 19;112(24):5538-41. doi: 10.1021/jp801494q. Epub 2008 May 28. J Phys Chem A. 2008. PMID: 18505240

10

On the electronically excited states of uracil.

Epifanovsky E, Kowalski K, Fan PD, Valiev M, Matsika S, Krylov AI. Epifanovsky E, et al. Among authors: valiev m. J Phys Chem A. 2008 Oct 9;112(40):9983-92. doi: 10.1021/jp803758q. J Phys Chem A. 2008. PMID: 18771247

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