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Results: 1 to 20 of 109

Similar articles for PubMed (Select 21116485)

1.

Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology.

Wong KF, Sonnenberg JL, Paesani F, Yamamoto T, Vaníček J, Zhang W, Schlegel HB, Case DA, Cheatham TE 3rd, Miller WH, Voth GA.

J Chem Theory Comput. 2010 Sep 14;6(9):2566-2580.

2.

Reaction Path Bifurcation in an Electrocyclic Reaction: Ring-Opening of the Cyclopropyl Radical.

Kramer ZC, Carpenter BK, Ezra GS, Wiggins S.

J Phys Chem A. 2015 Jun 25;119(25):6611-30. doi: 10.1021/acs.jpca.5b02834. Epub 2015 Jun 15.

PMID:
26041494
3.

Electric field control of proton-transfer molecular switching: molecular dynamics study on salicylidene aniline.

Jankowska J, Sadlej J, Sobolewski AL.

Phys Chem Chem Phys. 2015 May 27;17(22):14484-8. doi: 10.1039/c5cp00686d.

PMID:
25986469
5.

Review of computer simulations of isotope effects on biochemical reactions: From the Bigeleisen equation to Feynman's path integral.

Wong KY, Xu Y, Xu L.

Biochim Biophys Acta. 2015 Apr 30. pii: S1570-9639(15)00130-2. doi: 10.1016/j.bbapap.2015.04.021. [Epub ahead of print] Review.

PMID:
25936775
6.

Energy pooling upconversion in organic molecular systems.

LaCount MD, Weingarten D, Hu N, Shaheen SE, van de Lagemaat J, Rumbles G, Walba DM, Lusk MT.

J Phys Chem A. 2015 Apr 30;119(17):4009-16. doi: 10.1021/acs.jpca.5b00509. Epub 2015 Apr 1.

PMID:
25793313
7.

"On-the-fly" coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer.

Spura T, Elgabarty H, Kühne TD.

Phys Chem Chem Phys. 2015 May 27;17(22):14355-9. doi: 10.1039/c4cp05192k.

PMID:
25650366
8.

The direct and precursor mediated dissociation rates of H2 on a Ni(111) surface.

Wang W, Zhao Y.

Phys Chem Chem Phys. 2015 Feb 28;17(8):5901-12. doi: 10.1039/c4cp05624h.

PMID:
25630487
9.

Direct path integral estimators for isotope fractionation ratios.

Cheng B, Ceriotti M.

J Chem Phys. 2014 Dec 28;141(24):244112. doi: 10.1063/1.4904293.

PMID:
25554138
10.

Does the "reef structure" at the ozone transition state towards the dissociation exist? New insight from calculations and ultrasensitive spectroscopy experiments.

Tyuterev VG, Kochanov R, Campargue A, Kassi S, Mondelain D, Barbe A, Starikova E, De Backer MR, Szalay PG, Tashkun S.

Phys Rev Lett. 2014 Oct 3;113(14):143002. Epub 2014 Oct 1.

PMID:
25325639
11.

Shallow-tunnelling correction factor for use with Wigner-Eyring transition-state theory.

Zhang Y, Rommel JB, Cvitaš MT, Althorpe SC.

Phys Chem Chem Phys. 2014 Nov 28;16(44):24292-300. doi: 10.1039/c4cp03235g.

PMID:
25298025
13.

Efficient algorithms for semiclassical instanton calculations based on discretized path integrals.

Kawatsu T, Miura S.

J Chem Phys. 2014 Jul 14;141(2):024101. doi: 10.1063/1.4885437.

PMID:
25027993
14.

Improved initial guess for minimum energy path calculations.

Smidstrup S, Pedersen A, Stokbro K, Jónsson H.

J Chem Phys. 2014 Jun 7;140(21):214106. doi: 10.1063/1.4878664.

PMID:
24907989
15.

Dissociation rates of H2 on a Ni(100) surface: the role of the physisorbed state.

Wang W, Zhao Y.

Phys Chem Chem Phys. 2014 Jul 14;16(26):13318-28. doi: 10.1039/c4cp01705f.

PMID:
24869635
16.

Ab initio path-integral calculations of kinetic and equilibrium isotope effects on base-catalyzed RNA transphosphorylation models.

Wong KY, Xu Y, York DM.

J Comput Chem. 2014 Jun 30;35(17):1302-16. doi: 10.1002/jcc.23628. Epub 2014 May 20.

17.

Calculation of kinetic isotope effects for intramolecular hydrogen shift reactions using semiclassical instanton approach.

Kryvohuz M.

J Phys Chem A. 2014 Jan 23;118(3):535-44. doi: 10.1021/jp4099073. Epub 2014 Jan 13.

PMID:
24387202
18.

Kinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulations.

Huang J, Buchowiecki M, Nagy T, Vaníček J, Meuwly M.

Phys Chem Chem Phys. 2014 Jan 7;16(1):204-11. doi: 10.1039/c3cp53698j.

PMID:
24233185
19.

New analytical model for the ozone electronic ground state potential surface and accurate ab initio vibrational predictions at high energy range.

Tyuterev VG, Kochanov RV, Tashkun SA, Holka F, Szalay PG.

J Chem Phys. 2013 Oct 7;139(13):134307. doi: 10.1063/1.4821638.

PMID:
24116568
20.

A reduced dimensionality quantum mechanical study of the H + HCF3 ↔ H2 + CF3 reaction.

Shan X, Clary DC.

Phys Chem Chem Phys. 2013 Nov 14;15(42):18530-8. doi: 10.1039/c3cp52170b.

PMID:
24079013
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