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Items: 1 to 20 of 202

1.

The vibrational proton potential in bulk liquid water and ice.

Burnham CJ, Anick DJ, Mankoo PK, Reiter GF.

J Chem Phys. 2008 Apr 21;128(15):154519. doi: 10.1063/1.2895750.

PMID:
18433247
2.

On the origin of the redshift of the OH stretch in Ice Ih: evidence from the momentum distribution of the protons and the infrared spectral density.

Burnham CJ, Reiter GF, Mayers J, Abdul-Redah T, Reichert H, Dosch H.

Phys Chem Chem Phys. 2006 Sep 14;8(34):3966-77. Epub 2006 Jul 25.

PMID:
17028687
3.

Tunneling and delocalization effects in hydrogen bonded systems: a study in position and momentum space.

Morrone JA, Lin L, Car R.

J Chem Phys. 2009 May 28;130(20):204511. doi: 10.1063/1.3142828.

PMID:
19485461
4.

POLIR: polarizable, flexible, transferable water potential optimized for IR spectroscopy.

Mankoo PK, Keyes T.

J Chem Phys. 2008 Jul 21;129(3):034504. doi: 10.1063/1.2948966.

PMID:
18647028
5.

Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water.

Habershon S, Fanourgakis GS, Manolopoulos DE.

J Chem Phys. 2008 Aug 21;129(7):074501. doi: 10.1063/1.2968555.

PMID:
19044777
6.

An accurate and simple quantum model for liquid water.

Paesani F, Zhang W, Case DA, Cheatham TE 3rd, Voth GA.

J Chem Phys. 2006 Nov 14;125(18):184507.

PMID:
17115765
7.

Surface energy and surface proton order of the ice Ih basal and prism surfaces.

Pan D, Liu LM, Tribello GA, Slater B, Michaelides A, Wang E.

J Phys Condens Matter. 2010 Feb 24;22(7):074209. doi: 10.1088/0953-8984/22/7/074209. Epub 2010 Feb 3.

PMID:
21386387
9.

Dynamical properties of confined water nanoclusters: Simulation study of hydrated zeolite NaA: structural and vibrational properties.

Demontis P, Gulín-González J, Jobic H, Masia M, Sale R, Suffritti GB.

ACS Nano. 2008 Aug;2(8):1603-14. doi: 10.1021/nn800303r.

PMID:
19206362
10.

Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: a sequential molecular dynamics/quantum mechanical approach.

Mata RA, Cabral BJ, Millot C, Coutinho K, Canuto S.

J Chem Phys. 2009 Jan 7;130(1):014505. doi: 10.1063/1.3054184.

PMID:
19140620
12.
13.

Molecular dynamics simulations of atmospheric oxidants at the air-water interface: solvation and accommodation of OH and O3.

Vieceli J, Roeselova M, Potter N, Dang LX, Garrett BC, Tobias DJ.

J Phys Chem B. 2005 Aug 25;109(33):15876-92.

PMID:
16853017
14.

Photochemistry of the water dimer: time-dependent quantum wave-packet description of the dynamics at the S1-S0 conical intersection.

Chmura B, Lan Z, Rode MF, Sobolewski AL.

J Chem Phys. 2009 Oct 7;131(13):134307. doi: 10.1063/1.3226568.

PMID:
19814553
15.

An improved multistate empirical valence bond model for aqueous proton solvation and transport.

Wu Y, Chen H, Wang F, Paesani F, Voth GA.

J Phys Chem B. 2008 Jan 17;112(2):467-82. Epub 2007 Nov 14. Erratum in: J Phys Chem B. 2008 Jun 12;112(23):7146.

PMID:
17999484
16.

The polarizability of point-polarizable water models: density functional theory/molecular mechanics results.

Schropp B, Tavan P.

J Phys Chem B. 2008 May 15;112(19):6233-40. doi: 10.1021/jp0757356. Epub 2008 Jan 17.

PMID:
18198859
19.

Proton momentum distribution in water: an open path integral molecular dynamics study.

Morrone JA, Srinivasan V, Sebastiani D, Car R.

J Chem Phys. 2007 Jun 21;126(23):234504.

PMID:
17600422
20.

Competing quantum effects in the dynamics of a flexible water model.

Habershon S, Markland TE, Manolopoulos DE.

J Chem Phys. 2009 Jul 14;131(2):024501. doi: 10.1063/1.3167790.

PMID:
19603998

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