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Items: 1 to 20 of 147

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Insight into global reaction mechanism of [C2, H4, O] system from ab initio calculations by the scaled hypersphere search method.

Yang X, Maeda S, Ohno K.

J Phys Chem A. 2007 Jun 14;111(23):5099-110. Epub 2007 May 17.

PMID:
17506536
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Ab initio search for global minimum structures of the novel B3H(y) (y = 4-7) neutral and anionic clusters.

Olson JK, Boldyrev AI.

Inorg Chem. 2009 Nov 2;48(21):10060-7. doi: 10.1021/ic900905h.

PMID:
19803489
10.

Structure, stability, and infrared spectroscopy of (H2O)nNH4(+) clusters: a theoretical study at zero and finite temperature.

Douady J, Calvo F, Spiegelman F.

J Chem Phys. 2008 Oct 21;129(15):154305. doi: 10.1063/1.2987304.

PMID:
19045191
11.

Potential energy surface and second virial coefficient of methane-water from ab initio calculations.

Akin-Ojo O, Szalewicz K.

J Chem Phys. 2005 Oct 1;123(13):134311.

PMID:
16223292
12.

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
13.

Ab initio calculations on low-energy conformers of alpha-cyclodextrin.

Anconi CP, Nascimento CS Jr, Fedoce-Lopes J, Dos Santos HF, De Almeida WB.

J Phys Chem A. 2007 Dec 6;111(48):12127-35. Epub 2007 Nov 13.

PMID:
17997539
14.

Comparison of ab initio and DFT electronic structure methods for peptides containing an aromatic ring: effect of dispersion and BSSE.

Shields AE, van Mourik T.

J Phys Chem A. 2007 Dec 20;111(50):13272-7. Epub 2007 Nov 17.

PMID:
18020320
15.

Application of the SCC-DFTB method to H+(H2O)6, H+(H2O)21, and H+(H2O)22.

Choi TH, Jordan KD.

J Phys Chem B. 2010 May 27;114(20):6932-6. doi: 10.1021/jp912289e.

PMID:
20433189
16.

Accurate ab initio and "hybrid" potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer.

Shank A, Wang Y, Kaledin A, Braams BJ, Bowman JM.

J Chem Phys. 2009 Apr 14;130(14):144314. doi: 10.1063/1.3112403.

PMID:
19368452
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Ab initio study on the oxidation of NCN by OH: prediction of the individual and total rate constants.

Zhu RS, Nguyen HM, Lin MC.

J Phys Chem A. 2009 Jan 8;113(1):298-304. doi: 10.1021/jp805821x.

PMID:
19061343
19.

Vibrational spectroscopy of (SO4(2-)).(H2O)n clusters, n=1-5: harmonic and anharmonic calculations and experiment.

Miller Y, Chaban GM, Zhou J, Asmis KR, Neumark DM, Gerber RB.

J Chem Phys. 2007 Sep 7;127(9):094305.

PMID:
17824737
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