Kent DR 4th - Search Results

1

An optimized initialization algorithm to ensure accuracy in quantum Monte Carlo calculations.

Fisher DR, Kent DR 4th, Feldmann MT, Goddard WA 3rd. Fisher DR, et al. Among authors: kent dr 4th. J Comput Chem. 2008 Nov 15;29(14):2335-43. doi: 10.1002/jcc.20965. J Comput Chem. 2008. PMID: 18473326

2

Manager-worker-based model for the parallelization of quantum Monte Carlo on heterogeneous and homogeneous networks.

Feldmann MT, Cummings JC, Kent DR 4th, Muller RP, Goddard WA 3rd. Feldmann MT, et al. Among authors: kent dr 4th. J Comput Chem. 2008 Jan 15;29(1):8-16. doi: 10.1002/jcc.20836. J Comput Chem. 2008. PMID: 17918283

3

Efficient algorithm for "on-the-fly" error analysis of local or distributed serially correlated data.

Kent DR 4th, Muller RP, Anderson AG, Goddard WA 3rd, Feldmann MT. Kent DR 4th, et al. J Comput Chem. 2007 Nov 15;28(14):2309-16. doi: 10.1002/jcc.20746. J Comput Chem. 2007. PMID: 17476669

4

Intramolecular hydrogen bonding in disubstituted ethanes: general considerations and methodology in quantum mechanical calculations of the conformational equilibria of succinamate monoanion.

Rudner MS, Kent DR 4th, Goddard WA 3rd, Roberts JD. Rudner MS, et al. Among authors: kent dr 4th. J Phys Chem A. 2005 Oct 13;109(40):9083-8. doi: 10.1021/jp052953v. J Phys Chem A. 2005. PMID: 16332015

5

Intramolecular hydrogen bonding in disubstituted ethanes. A comparison of NH...O- and OH...O- Hydrogen bonding through conformational analysis of 4-amino-4-oxobutanoate (succinamate) and monohydrogen 1,4-butanoate (monohydrogen succinate) anions.

Rudner MS, Jeremic S, Petterson KA, Kent DR 4th, Brown KA, Drake MD, Goddard WA 3rd, Roberts JD. Rudner MS, et al. Among authors: kent dr 4th. J Phys Chem A. 2005 Oct 13;109(40):9076-82. doi: 10.1021/jp052925c. J Phys Chem A. 2005. PMID: 16332014

6

Quantum-mechanical calculations of the stabilities of fluxional isomers of C4H(7)(+) in solution.

Casanova J, Kent DR 4th, Goddard WA 3rd, Roberts JD. Casanova J, et al. Among authors: kent dr 4th. Proc Natl Acad Sci U S A. 2003 Jan 7;100(1):15-9. doi: 10.1073/pnas.0136820100. Epub 2002 Dec 30. Proc Natl Acad Sci U S A. 2003. PMID: 12509513 Free PMC article.

7

An NMR and quantum mechanical investigation of solvent effects on conformational equilibria of butanedinitrile.

Kent DR 4th, Dey N, Davidson F, Gregoire F, Petterson KA, Goddard WA 3rd, Roberts JD. Kent DR 4th, et al. J Am Chem Soc. 2002 Aug 7;124(31):9318-22. doi: 10.1021/ja020535n. J Am Chem Soc. 2002. PMID: 12149040 Free article.

8

An NMR and quantum-mechanical investigation of tetrahydrofuran solvent effects on the conformational equilibria of 1,4-butanedioic acid and its salts.

Kent DR 4th, Petterson KA, Gregoire F, Snyder-Frey E, Hanely LJ, Muller RP, Goddard WA 3rd, Roberts JD. Kent DR 4th, et al. J Am Chem Soc. 2002 Apr 24;124(16):4481-6. doi: 10.1021/ja012016a. J Am Chem Soc. 2002. PMID: 11960478

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