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Results: 1 to 20 of 128

1.

Vibrational dynamics of the CH4·F- complex.

Wodraszka R, Palma J, Manthe U.

J Phys Chem A. 2012 Nov 26;116(46):11249-59. doi: 10.1021/jp3052642. Epub 2012 Jul 23.

PMID:
22731911
[PubMed - indexed for MEDLINE]
2.
3.

Iterative diagonalization in the multiconfigurational time-dependent Hartree approach: ro-vibrational eigenstates.

Wodraszka R, Manthe U.

J Phys Chem A. 2013 Aug 15;117(32):7246-55. doi: 10.1021/jp401129t. Epub 2013 Apr 26.

PMID:
23565665
[PubMed]
4.
5.

Reduced-dimensional quantum computations for the rotational-vibrational dynamics of F(-)-CH4 and F(-)-CH2D2.

Fábri C, Császár AG, Czakó G.

J Phys Chem A. 2013 Aug 15;117(32):6975-83. doi: 10.1021/jp312160n. Epub 2013 Mar 5.

PMID:
23402210
[PubMed]
6.

Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde.

Hammer T, Coutinho-Neto MD, Viel A, Manthe U.

J Chem Phys. 2009 Dec 14;131(22):224109. doi: 10.1063/1.3272610.

PMID:
20001026
[PubMed - indexed for MEDLINE]
7.
8.

Quantum dynamics study of the Cl + CH4 → HCl + CH3 reaction: reactive resonance, vibrational excitation reactivity, and rate constants.

Meng F, Yan W, Wang D.

Phys Chem Chem Phys. 2012 Oct 21;14(39):13656-62.

PMID:
22964797
[PubMed - indexed for MEDLINE]
9.

A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4(-).

Palma J, Manthe U.

J Chem Phys. 2012 Jul 28;137(4):044306. doi: 10.1063/1.4737382.

PMID:
22852617
[PubMed]
10.

Full-dimensional multi configuration time dependent Hartree calculations of the ground and vibrationally excited states of He2,3Br2 clusters.

Valdés A, Prosmiti R, Villarreal P, Delgado-Barrio G.

J Chem Phys. 2011 Aug 7;135(5):054303. doi: 10.1063/1.3618727.

PMID:
21823696
[PubMed]
11.

Dynamics of the O(3P) + CHD3(vCH = 0,1) reactions on an accurate ab initio potential energy surface.

Czakó G, Bowman JM.

Proc Natl Acad Sci U S A. 2012 May 22;109(21):7997-8001. doi: 10.1073/pnas.1202307109. Epub 2012 May 7.

PMID:
22566657
[PubMed - indexed for MEDLINE]
Free PMC Article
12.
13.
14.

An improved treatment of spectator mode vibrations in reduced dimensional quantum dynamics: application to the hydrogen abstraction reactions mu + CH4, H + CH4, D + CH4, and CH3 + CH4.

Banks ST, Tautermann CS, Remmert SM, Clary DC.

J Chem Phys. 2009 Jul 28;131(4):044111. doi: 10.1063/1.3177380.

PMID:
19655841
[PubMed - indexed for MEDLINE]
15.
16.

A multi-configurational time-dependent Hartree approach to the eigenstates of multi-well systems.

Wodraszka R, Manthe U.

J Chem Phys. 2012 Mar 28;136(12):124119. doi: 10.1063/1.3698308.

PMID:
22462847
[PubMed]
17.

Full dimensional quantum-mechanical simulations for the vibronic dynamics of difluorobenzene radical cation isomers using the multilayer multiconfiguration time-dependent Hartree method.

Meng Q, Faraji S, Vendrell O, Meyer HD.

J Chem Phys. 2012 Oct 7;137(13):134302. doi: 10.1063/1.4755372.

PMID:
23039594
[PubMed - indexed for MEDLINE]
18.

Coupled potential energy surface for the F(2P)+CH4→HF+CH3 entrance channel and quantum dynamics of the CH4·F- photodetachment.

Westermann T, Eisfeld W, Manthe U.

J Chem Phys. 2013 Jul 7;139(1):014309. doi: 10.1063/1.4812251.

PMID:
23822305
[PubMed]
19.

Reactant vibrational excitations are more effective than translational energy in promoting an early-barrier reaction F + H2O → HF + OH.

Li J, Jiang B, Guo H.

J Am Chem Soc. 2013 Jan 23;135(3):982-5. doi: 10.1021/ja311159j. Epub 2013 Jan 14.

PMID:
23301908
[PubMed - indexed for MEDLINE]
20.

The state averaged multiconfigurational time-dependent Hartree approach: vibrational state and reaction rate calculations.

Manthe U.

J Chem Phys. 2008 Feb 14;128(6):064108. doi: 10.1063/1.2829404.

PMID:
18282029
[PubMed]

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