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Results: 1 to 20 of 101

1.

The water hexamer: cage, prism, or both. Full dimensional quantum simulations say both.

Wang Y, Babin V, Bowman JM, Paesani F.

J Am Chem Soc. 2012 Jul 11;134(27):11116-9. doi: 10.1021/ja304528m. Epub 2012 Jun 28.

PMID:
22731508
[PubMed]
2.

Structures of cage, prism, and book isomers of water hexamer from broadband rotational spectroscopy.

Pérez C, Muckle MT, Zaleski DP, Seifert NA, Temelso B, Shields GC, Kisiel Z, Pate BH.

Science. 2012 May 18;336(6083):897-901. doi: 10.1126/science.1220574.

PMID:
22605772
[PubMed]
Free Article
3.

The water hexamer: three-body interactions, structures, energetics, and OH-stretch spectroscopy at finite temperature.

Tainter CJ, Skinner JL.

J Chem Phys. 2012 Sep 14;137(10):104304. doi: 10.1063/1.4746157.

PMID:
22979856
[PubMed - indexed for MEDLINE]
4.

Cage versus prism: electronic energies of the water hexamer.

Foley JJ 4th, Mazziotti DA.

J Phys Chem A. 2013 Aug 1;117(30):6712-6. doi: 10.1021/jp405739d. Epub 2013 Jul 10.

PMID:
23841757
[PubMed]
5.

Self-consistent phonons revisited. II. A general and efficient method for computing free energies and vibrational spectra of molecules and clusters.

Brown SE, Georgescu I, Mandelshtam VA.

J Chem Phys. 2013 Jan 28;138(4):044317. doi: 10.1063/1.4788977.

PMID:
23387594
[PubMed]
6.

Low-lying isomers and finite temperature behavior of (H2O)6 -.

Sommerfeld T, Gardner SD, DeFusco A, Jordan KD.

J Chem Phys. 2006 Nov 7;125(17):174301.

PMID:
17100433
[PubMed]
7.

Ab initio determination of the ionization potentials of water clusters (H2O)n (n = 2-6).

Segarra-Martí J, Merchán M, Roca-Sanjuán D.

J Chem Phys. 2012 Jun 28;136(24):244306. doi: 10.1063/1.4730301.

PMID:
22755573
[PubMed]
8.

Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).

Hafner J.

J Phys Condens Matter. 2008 Feb 13;20(6):060301. doi: 10.1088/0953-8984/20/06/060301. Epub 2008 Jan 24.

PMID:
21693862
[PubMed]
9.

Local-Monomer Calculations of the Intramolecular IR Spectra of the Cage and Prism Isomers of HOD(D2O)5 and HOD and D2O Ice Ih.

Liu H, Wang Y, Bowman JM.

J Phys Chem B. 2014 Dec 11;118(49):14124-31. doi: 10.1021/jp5061182. Epub 2014 Jul 18.

PMID:
25010120
[PubMed - in process]
10.

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions.

Santra B, Michaelides A, Fuchs M, Tkatchenko A, Filippi C, Scheffler M.

J Chem Phys. 2008 Nov 21;129(19):194111. doi: 10.1063/1.3012573.

PMID:
19026049
[PubMed]
11.

An efficient route to thermal rate constants in reduced dimensional quantum scattering simulations: applications to the abstraction of hydrogen from alkanes.

von Horsten HF, Banks ST, Clary DC.

J Chem Phys. 2011 Sep 7;135(9):094311. doi: 10.1063/1.3625960.

PMID:
21913767
[PubMed]
12.

Application of the independent molecule model to the calculation of free energy and rigid-body motions of water hexamers.

Yoshioki S.

J Mol Graph Model. 2003 Jun;21(6):487-98.

PMID:
12676236
[PubMed - indexed for MEDLINE]
13.

Full-dimensional, ab initio potential energy and dipole moment surfaces for water.

Wang Y, Shepler BC, Braams BJ, Bowman JM.

J Chem Phys. 2009 Aug 7;131(5):054511. doi: 10.1063/1.3196178.

PMID:
19673578
[PubMed - indexed for MEDLINE]
14.

Is HO3 minimum cis or trans? An analytic full-dimensional ab initio isomerization path.

Varandas AJ.

Phys Chem Chem Phys. 2011 May 28;13(20):9796-811. doi: 10.1039/c1cp20221a. Epub 2011 Apr 12.

PMID:
21487618
[PubMed - indexed for MEDLINE]
15.

Structures, rugged energetic landscapes, and nanothermodynamics of Al(n) (2 <or= n <or= 65) particles.

Li ZH, Jasper AW, Truhlar DG.

J Am Chem Soc. 2007 Dec 5;129(48):14899-910. Epub 2007 Nov 10.

PMID:
17994736
[PubMed]
16.

Mono- and dibridged isomers of Si2H3 and Si2H4: the true ground state global minima. Theory and experiment in concert.

Sari L, McCarthy MC, Schaefer HF 3rd, Thaddeus P.

J Am Chem Soc. 2003 Sep 17;125(37):11409-17.

PMID:
16220964
[PubMed]
17.

Ab initio calculation of bowl, cage, and ring isomers of C20 and C20-.

An W, Gao Y, Bulusu S, Zeng XC.

J Chem Phys. 2005 May 22;122(20):204109.

PMID:
15945715
[PubMed]
18.

Dynamical properties of hydrogen sulphide motion in its clathrate hydrate from ab initio and classical isobaric-isothermal molecular dynamics.

English NJ, Tse JS.

J Phys Chem A. 2011 Jun 16;115(23):6226-32. doi: 10.1021/jp111485w. Epub 2011 Mar 10.

PMID:
21391544
[PubMed - indexed for MEDLINE]
19.

One and two hydrogen molecules in the large cage of the structure II clathrate hydrate: quantum translation-rotation dynamics close to the cage wall.

Sebastianelli F, Xu M, Kanan DK, Bacić Z.

J Phys Chem A. 2007 Jul 19;111(28):6115-21. Epub 2007 Jun 21.

PMID:
17583332
[PubMed]
20.

Structure and IR spectrum of phenylalanyl-glycyl-glycine tripetide in the gas-phase: IR/UV experiments, ab initio quantum chemical calculations, and molecular dynamic simulations.

Reha D, Valdés H, Vondrásek J, Hobza P, Abu-Riziq A, Crews B, de Vries MS.

Chemistry. 2005 Nov 18;11(23):6803-17.

PMID:
16092140
[PubMed - indexed for MEDLINE]
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