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Results: 1 to 20 of 373

1.

On the efficient path integral evaluation of thermal rate constants within the quantum instanton approximation.

Yamamoto T, Miller WH.

J Chem Phys. 2004 Feb 15;120(7):3086-99.

PMID:
15268461
[PubMed]
3.

Quantum reaction rate from higher derivatives of the thermal flux-flux autocorrelation function at time zero.

Ceotto M, Yang S, Miller WH.

J Chem Phys. 2005 Jan 22;122(4):44109.

PMID:
15740237
[PubMed]
4.

Test of the quantum instanton approximation for thermal rate constants for some collinear reactions.

Ceotto M, Miller WH.

J Chem Phys. 2004 Apr 8;120(14):6356-62.

PMID:
15267524
[PubMed]
5.
6.
7.

Path-integral virial estimator for reaction-rate calculation based on the quantum instanton approximation.

Yang S, Yamamoto T, Miller WH.

J Chem Phys. 2006 Feb 28;124(8):084102.

PMID:
16512703
[PubMed]
8.

Direct evaluation of the temperature dependence of the rate constant based on the quantum instanton approximation.

Buchowiecki M, Vanícek J.

J Chem Phys. 2010 May 21;132(19):194106. doi: 10.1063/1.3425617.

PMID:
20499950
[PubMed - indexed for MEDLINE]
9.

Quantum-instanton evaluation of the kinetic isotope effects.

Vanícek J, Miller WH, Castillo JF, Aoiz FJ.

J Chem Phys. 2005 Aug 1;123(5):054108.

PMID:
16108632
[PubMed]
10.

Path integral evaluation of the quantum instanton rate constant for proton transfer in a polar solvent.

Yamamoto T, Miller WH.

J Chem Phys. 2005 Jan 22;122(4):44106.

PMID:
15740234
[PubMed]
11.
12.

Stationary phase evaluations of quantum rate constants.

Yang S, Cao J.

J Chem Phys. 2005 Mar 1;122(9):094108.

PMID:
15836113
[PubMed]
14.
15.

Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.

Hu H, Lu Z, Parks JM, Burger SK, Yang W.

J Chem Phys. 2008 Jan 21;128(3):034105. doi: 10.1063/1.2816557.

PMID:
18205486
[PubMed - indexed for MEDLINE]
16.

Path integral evaluation of H diffusion on Ni(100) surface based on the quantum instanton approximation.

Wang W, Zhao Y.

J Chem Phys. 2009 Mar 21;130(11):114708. doi: 10.1063/1.3097132.

PMID:
19317556
[PubMed]
17.

Hybrid quantum/classical path integral approach for simulation of hydrogen transfer reactions in enzymes.

Wang Q, Hammes-Schiffer S.

J Chem Phys. 2006 Nov 14;125(18):184102.

PMID:
17115733
[PubMed - indexed for MEDLINE]
18.

Path integral evaluation of equilibrium isotope effects.

Zimmermann T, Vanícek J.

J Chem Phys. 2009 Jul 14;131(2):024111. doi: 10.1063/1.3167353.

PMID:
19603974
[PubMed]
19.
20.

Semiclassical calculation of nonadiabatic thermal rate constants: application to condensed phase reactions.

Zhao Y, Li X, Zheng Z, Liang W.

J Chem Phys. 2006 Mar 21;124(11):114508.

PMID:
16555902
[PubMed]

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