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Items: 1 to 20 of 82

1.

Temperature dependence on the structure of Zundel cation and its isotopomers.

Suzuki K, Tachikawa M, Shiga M.

J Chem Phys. 2013 May 14;138(18):184307. doi: 10.1063/1.4803655.

PMID:
23676044
2.

Nitranilic acid hexahydrate, a novel benchmark system of the Zundel cation in an intrinsically asymmetric environment: spectroscopic features and hydrogen bond dynamics characterised by experimental and theoretical methods.

Molčanov K, Stare J, Vener MV, Kojić-Prodić B, Mali G, Grdadolnik J, Mohaček-Grošev V.

Phys Chem Chem Phys. 2014 Jan 21;16(3):998-1007. doi: 10.1039/c3cp54026j. Epub 2013 Nov 26.

PMID:
24281720
3.

Communication: A concerted mechanism between proton transfer of Zundel anion and displacement of counter cation.

Koizumi A, Suzuki K, Shiga M, Tachikawa M.

J Chem Phys. 2011 Jan 21;134(3):031101. doi: 10.1063/1.3544212. Erratum in: J Chem Phys. 2011 Apr 28;134(16):169901.

PMID:
21261321
4.

HD isotope effect on the dihydrogen bond of NH+4...BeH2 by ab initio path integral molecular dynamics simulation.

Hayashi A, Shiga M, Tachikawa M.

J Chem Phys. 2006 Nov 28;125(20):204310.

PMID:
17144703
5.

Eigen and Zundel forms of small protonated water clusters: structures and infrared spectra.

Park M, Shin I, Singh NJ, Kim KS.

J Phys Chem A. 2007 Oct 25;111(42):10692-702. Epub 2007 Oct 2.

PMID:
17910422
6.

On the Quantum Nature of the Shared Proton in Hydrogen Bonds

Tuckerman ME, Marx D, Klein ML, Parrinello M.

Science. 1997 Feb 7;275(5301):817-20.

7.

Quantum effects on vibrational and electronic spectra of hydrazine studied by "on-the-fly" ab initio ring polymer molecular dynamics.

Kaczmarek A, Shiga M, Marx D.

J Phys Chem A. 2009 Mar 12;113(10):1985-94. doi: 10.1021/jp8081936.

PMID:
19199678
9.

Car-Parrinello molecular dynamics study of DCl hydrate crystals.

Sillanpää A, Laasonen K.

Chemphyschem. 2005 Sep 5;6(9):1879-83.

PMID:
16080221
11.

Proton transport in triflic acid pentahydrate studied via ab initio path integral molecular dynamics.

Hayes RL, Paddison SJ, Tuckerman ME.

J Phys Chem A. 2011 Jun 16;115(23):6112-24. doi: 10.1021/jp110953a. Epub 2011 Mar 24.

PMID:
21434672
12.

Temperature and isotope effects on water cluster ions with path integral molecular dynamics based on the fourth order Trotter expansion.

Suzuki K, Shiga M, Tachikawa M.

J Chem Phys. 2008 Oct 14;129(14):144310. doi: 10.1063/1.2987445. Erratum in: J Chem Phys. 2009 Jul 21;131(3):039903.

PMID:
19045150
13.

Proton transport in triflic acid hydrates studied via path integral car-parrinello molecular dynamics.

Hayes RL, Paddison SJ, Tuckerman ME.

J Phys Chem B. 2009 Dec 31;113(52):16574-89. doi: 10.1021/jp907853p.

PMID:
19968267
14.

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
16.

Isotope effects in ice Ih: a path-integral simulation.

Herrero CP, Ramírez R.

J Chem Phys. 2011 Mar 7;134(9):094510. doi: 10.1063/1.3559466.

PMID:
21384988
17.

Quantum path integral simulation of isotope effects in the melting temperature of ice Ih.

Ramírez R, Herrero CP.

J Chem Phys. 2010 Oct 14;133(14):144511. doi: 10.1063/1.3503764.

PMID:
20950021
18.

Proton transfer reactions and dynamics in protonated water clusters.

Lao-Ngam C, Asawakun P, Wannarat S, Sagarik K.

Phys Chem Chem Phys. 2011 Mar 14;13(10):4562-75. doi: 10.1039/c0cp02068k. Epub 2011 Jan 31.

PMID:
21283848
19.

Revealing the subtle interplay of thermal and quantum fluctuation effects on contact ion pairing in microsolvated HCl.

Walewski Ł, Forbert H, Marx D.

Chemphyschem. 2013 Mar 18;14(4):817-26. doi: 10.1002/cphc.201200695. Epub 2012 Nov 19.

PMID:
23161850
20.

Temperature dependence of the dielectric permittivity of acetic acid, propionic acid and their methyl esters: a molecular dynamics simulation study.

Riniker S, Horta BA, Thijssen B, Gupta S, van Gunsteren WF, Hünenberger PH.

Chemphyschem. 2012 Apr 10;13(5):1182-90. doi: 10.1002/cphc.201100949. Epub 2012 Mar 1.

PMID:
22383366

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