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Results: 1 to 20 of 193

1.

Simple and accurate method to evaluate tunneling splitting in polyatomic molecules.

Mil'nikov GV, Yagi K, Taketsugu T, Nakamura H, Hirao K.

J Chem Phys. 2004 Mar 15;120(11):5036-45.

PMID:
15267369
[PubMed]
2.

Tunneling splitting of energy levels and rotational constants in the vinyl radical C2H3.

Mil'nikov GV, Ishida T, Nakamura H.

J Phys Chem A. 2006 Apr 27;110(16):5430-5.

PMID:
16623471
[PubMed]
3.

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface.

Wang Y, Braams BJ, Bowman JM, Carter S, Tew DP.

J Chem Phys. 2008 Jun 14;128(22):224314. doi: 10.1063/1.2937732.

PMID:
18554020
[PubMed]
4.

The ground state tunneling splitting and the zero point energy of malonaldehyde: a quantum Monte Carlo determination.

Viel A, Coutinho-Neto MD, Manthe U.

J Chem Phys. 2007 Jan 14;126(2):024308.

PMID:
17228955
[PubMed - indexed for MEDLINE]
5.

Combining the nuclear-electronic orbital approach with vibronic coupling theory: calculation of the tunneling splitting for malonaldehyde.

Hazra A, Skone JH, Hammes-Schiffer S.

J Chem Phys. 2009 Feb 7;130(5):054108. doi: 10.1063/1.3068526.

PMID:
19206959
[PubMed]
6.

Tunneling splitting and decay of metastable states in polyatomic molecules: invariant instanton theory.

Mil'nikov G, Nakamura H.

Phys Chem Chem Phys. 2008 Mar 14;10(10):1374-93. doi: 10.1039/b712988b. Epub 2008 Jan 25. Review.

PMID:
18309393
[PubMed - indexed for MEDLINE]
7.

A quantum chemistry study of the Cl atom reaction with formaldehyde.

Gruber-Stadler M, Mühlhäuser M, Sellevåg SR, Nielsen CJ.

J Phys Chem A. 2008 Jan 10;112(1):9-22. Epub 2007 Dec 11.

PMID:
18069803
[PubMed - indexed for MEDLINE]
8.

The hydrogen abstraction reaction H + CH4. I. New analytical potential energy surface based on fitting to ab initio calculations.

Corchado JC, Bravo JL, Espinosa-Garcia J.

J Chem Phys. 2009 May 14;130(18):184314. doi: 10.1063/1.3132223.

PMID:
19449928
[PubMed]
9.

Ab initio and direct quasiclassical-trajectory study of the Cl + CH4-->HCl + CH3 reaction.

Troya D, Weiss PJ.

J Chem Phys. 2006 Feb 21;124(7):74313.

PMID:
16497042
[PubMed]
10.

Ab initio potential energy and dipole moment surfaces of (H2O)2.

Huang X, Braams BJ, Bowman JM.

J Phys Chem A. 2006 Jan 19;110(2):445-51.

PMID:
16405316
[PubMed]
11.

Ab initio and analytic intermolecular potentials for Ar-CH(3)OH.

Tasić U, Alexeev Y, Vayner G, Crawford TD, Windus TL, Hase WL.

Phys Chem Chem Phys. 2006 Oct 28;8(40):4678-84. Epub 2006 Sep 20.

PMID:
17047766
[PubMed - indexed for MEDLINE]
12.

Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12 model.

Valeev EF, Daniel Crawford T.

J Chem Phys. 2008 Jun 28;128(24):244113. doi: 10.1063/1.2939577.

PMID:
18601323
[PubMed]
13.

Variational formulation of perturbative explicitly-correlated coupled-cluster methods.

Torheyden M, Valeev EF.

Phys Chem Chem Phys. 2008 Jun 21;10(23):3410-20. doi: 10.1039/b803620a. Epub 2008 May 20.

PMID:
18535724
[PubMed - indexed for MEDLINE]
14.

Ab initio and density functional theory reinvestigation of gas-phase sulfuric acid monohydrate and ammonium hydrogen sulfate.

Kurtén T, Sundberg MR, Vehkamäki H, Noppel M, Blomqvist J, Kulmala M.

J Phys Chem A. 2006 Jun 8;110(22):7178-88.

PMID:
16737269
[PubMed]
15.

Accurate ab initio structure, dissociation energy, and vibrational spectroscopy of the F(-)-CH4 anion complex.

Czakó G, Braams BJ, Bowman JM.

J Phys Chem A. 2008 Aug 14;112(32):7466-72. doi: 10.1021/jp803318a. Epub 2008 Jul 24.

PMID:
18651724
[PubMed]
16.
17.

The OH radical-H2O molecular interaction potential.

Du S, Francisco JS, Schenter GK, Iordanov TD, Garrett BC, Dupuis M, Li J.

J Chem Phys. 2006 Jun 14;124(22):224318.

PMID:
16784285
[PubMed]
18.

Correlated ab initio study of the ground electronic state of the O2-HF complex.

Fawzy WM.

J Chem Phys. 2006 Apr 28;124(16):164303.

PMID:
16674131
[PubMed]
19.

Extrapolation of electron correlation energies to finite and complete basis set targets.

Bakowies D.

J Chem Phys. 2007 Aug 28;127(8):084105.

PMID:
17764227
[PubMed]
20.

Potential-energy surface for the electronic ground state of NH3 up to 20,000 cm-1 above equilibrium.

Yurchenko SN, Zheng J, Lin H, Jensen P, Thiel W.

J Chem Phys. 2005 Oct 1;123(13):134308.

PMID:
16223289
[PubMed]

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