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Items: 1 to 20 of 153

1.

Semiclassical hybrid approach to condensed phase molecular dynamics: application to the I2Kr17 cluster.

Buchholz M, Goletz CM, Grossmann F, Schmidt B, Heyda J, Jungwirth P.

J Phys Chem A. 2012 Nov 26;116(46):11199-210. doi: 10.1021/jp305084f. Epub 2012 Aug 15.

PMID:
22823338
2.

Decoherence and dissipation in a molecular system coupled to an environment: an application of semiclassical hybrid dynamics.

Goletz CM, Grossmann F.

J Chem Phys. 2009 Jun 28;130(24):244107. doi: 10.1063/1.3157162.

PMID:
19566142
4.

A semiclassical hybrid approach to many particle quantum dynamics.

Grossmann F.

J Chem Phys. 2006 Jul 7;125(1):014111.

PMID:
16863291
5.

Simulation of vibrational dephasing of I(2) in solid Kr using the semiclassical Liouville method.

Riga JM, Fredj E, Martens CC.

J Chem Phys. 2006 Feb 14;124(6):64506.

PMID:
16483219
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Variational mixed quantum/semiclassical simulation of dihalogen guest and rare-gas solid host dynamics.

Cheng X, Cina JA.

J Chem Phys. 2014 Jul 21;141(3):034113. doi: 10.1063/1.4887457.

PMID:
25053307
12.

A quantum-classical approach to the molecular dynamics of butatriene cation with a realistic model Hamiltonian.

Sardar S, Paul AK, Mondal P, Sarkar B, Adhikari S.

Phys Chem Chem Phys. 2008 Nov 14;10(42):6388-98. doi: 10.1039/b805990j. Epub 2008 Sep 11.

PMID:
18972027
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Vibrational energy relaxation of a hydrogen-bonded complex dissolved in a polar liquid via the mixed quantum-classical Liouville method.

Hanna G, Geva E.

J Phys Chem B. 2008 Apr 3;112(13):4048-58. doi: 10.1021/jp076155b. Epub 2008 Mar 11.

PMID:
18331018
16.

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
17.

New insights into the semiclassical Wigner treatment of photodissociation dynamics.

Arbelo-González W, Bonnet L, García-Vela A.

Phys Chem Chem Phys. 2013 Jul 7;15(25):9994-10011. doi: 10.1039/c3cp50524c. Epub 2013 May 28.

PMID:
23712618
18.

Vibrational spectra of water solutions of azoles from QM/MM calculations: effects of solvation.

Tanzi L, Ramondo F, Guidoni L.

J Phys Chem A. 2012 Oct 18;116(41):10160-71. doi: 10.1021/jp3045059. Epub 2012 Oct 3.

PMID:
23004913
19.

Tracking energy transfer from excited to accepting modes: application to water bend vibrational relaxation.

Rey R, Hynes JT.

Phys Chem Chem Phys. 2012 May 14;14(18):6332-42. doi: 10.1039/c2cp23555b. Epub 2012 Mar 8.

PMID:
22402668
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