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Items: 1 to 20 of 155

1.

Full-dimensional MCTDH/MGPF study of the ground and lowest lying vibrational states of the bihydroxide H3O2(-) complex.

Peláez D, Sadri K, Meyer HD.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Feb 5;119:42-51. doi: 10.1016/j.saa.2013.05.008. Epub 2013 May 21.

PMID:
23831046
3.

The multigrid POTFIT (MGPF) method: grid representations of potentials for quantum dynamics of large systems.

Peláez D, Meyer HD.

J Chem Phys. 2013 Jan 7;138(1):014108. doi: 10.1063/1.4773021.

PMID:
23298029
4.
5.
6.

Isotope effects of ground and lowest lying vibrational states of H(3-x)D(x)O2(-) complexes.

Ansari N, Meyer HD.

J Chem Phys. 2016 Feb 7;144(5):054308. doi: 10.1063/1.4940965.

PMID:
26851922
7.

Vibrational dynamics of the H5(+) and its isotopologues from multiconfiguration time-dependent Hartree calculations.

Valdés Á, Prosmiti R, Delgado-Barrio G.

J Chem Phys. 2012 Dec 7;137(21):214308. doi: 10.1063/1.4769081.

PMID:
23231232
8.

Full-dimensional quantum calculations of the vibrational states of H5(+).

Song H, Lee SY, Yang M, Lu Y.

J Chem Phys. 2013 Mar 28;138(12):124309. doi: 10.1063/1.4797464.

PMID:
23556725
9.

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
11.

MCTDH study on vibrational states of the CO/Cu(100) system.

Meng Q, Meyer HD.

J Chem Phys. 2013 Oct 28;139(16):164709. doi: 10.1063/1.4826258.

PMID:
24182066
12.
13.

A multilayer MCTDH study on the full dimensional vibronic dynamics of naphthalene and anthracene cations.

Meng Q, Meyer HD.

J Chem Phys. 2013 Jan 7;138(1):014313. doi: 10.1063/1.4772779.

PMID:
23298047
14.
15.

A full-dimensional coupled-surface study of the photodissociation dynamics of ammonia using the multiconfiguration time-dependent Hartree method.

Giri K, Chapman E, Sanz CS, Worth G.

J Chem Phys. 2011 Jul 28;135(4):044311. doi: 10.1063/1.3614038.

PMID:
21806123
16.

Theoretical investigation of intramolecular vibrational energy redistribution in highly excited HFCO.

Pasin G, Gatti F, Iung C, Meyer HD.

J Chem Phys. 2006 May 21;124(19):194304.

PMID:
16729811
17.

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
18.

First-principles simulations of vibrational states and spectra for H5(+) and D5(+) clusters using multiconfiguration time-dependent Hartree approach.

Valdés Á, Prosmiti R.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Feb 5;119:26-33. doi: 10.1016/j.saa.2013.05.026. Epub 2013 May 29.

PMID:
23763866
19.

Photodissociation of CH3I: a full-dimensional (9D) quantum dynamics study.

Evenhuis CR, Manthe U.

J Phys Chem A. 2011 Jun 16;115(23):5992-6001. doi: 10.1021/jp1103998. Epub 2011 Feb 10.

PMID:
21309540
20.

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

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