Valiev M - Search Results

1

NWChem: Recent and Ongoing Developments.

Mejia-Rodriguez D, Aprà E, Autschbach J, Bauman NP, Bylaska EJ, Govind N, Hammond JR, Kowalski K, Kunitsa A, Panyala A, Peng B, Rehr JJ, Song H, Tretiak S, Valiev M, Vila FD. Mejia-Rodriguez D, et al. Among authors: valiev m. J Chem Theory Comput. 2023 Oct 24;19(20):7077-7096. doi: 10.1021/acs.jctc.3c00421. Epub 2023 Jul 17. J Chem Theory Comput. 2023. PMID: 37458314

2

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

3

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

4

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

5

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

We report benchmark calculations obtained with our new coupled-cluster singles and doubles (CCSD) code for calculating the first- and second-order molecular properties. This code can be easily incorporated into combined [Valiev, M.; Kowalski, K. J. Chem. Phys. 2006, …

We report benchmark calculations obtained with our new coupled-cluster singles and doubles (CCSD) code for calculating the first- and second …

6

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

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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