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1883 related items for PubMed ID: 19548725
1. Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water-dimer III: Mixed Jacobi-valence parametrization and benchmark results for the zero point energy, vibrationally excited states, and infrared spectrum. Vendrell O, Brill M, Gatti F, Lauvergnat D, Meyer HD. J Chem Phys; 2009 Jun 21; 130(23):234305. PubMed ID: 19548725 [Abstract] [Full Text] [Related]
2. Full dimensional (15 dimensional) quantum-dynamical simulation of the protonated water-dimer IV: isotope effects in the infrared spectra of D(D2O)2(+), H(D2O)2(+), and D(H2O)2(+) isotopologues. Vendrell O, Gatti F, Meyer HD. J Chem Phys; 2009 Jul 21; 131(3):034308. PubMed ID: 19624198 [Abstract] [Full Text] [Related]
3. Full-dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. I. Hamiltonian setup and analysis of the ground vibrational state. Vendrell O, Gatti F, Lauvergnat D, Meyer HD. J Chem Phys; 2007 Nov 14; 127(18):184302. PubMed ID: 18020634 [Abstract] [Full Text] [Related]
4. 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 07; 135(5):054303. PubMed ID: 21823696 [Abstract] [Full Text] [Related]
5. Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. II. Infrared spectrum and vibrational dynamics. Vendrell O, Gatti F, Meyer HD. J Chem Phys; 2007 Nov 14; 127(18):184303. PubMed ID: 18020635 [Abstract] [Full Text] [Related]
6. Full dimensional quantum calculations of vibrational energies of N-methyl acetamide. Kaledin AL, Bowman JM. J Phys Chem A; 2007 Jun 28; 111(25):5593-8. PubMed ID: 17547383 [Abstract] [Full Text] [Related]
7. 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 05; 119():42-51. PubMed ID: 23831046 [Abstract] [Full Text] [Related]
8. Pseudo-Jahn-Teller origin of the low barrier hydrogen bond in N(2)H(7) (+). García-Fernández P, García-Canales L, García-Lastra JM, Junquera J, Moreno M, Aramburu JA. J Chem Phys; 2008 Sep 28; 129(12):124313. PubMed ID: 19045029 [Abstract] [Full Text] [Related]
9. Investigating the relationship between infrared spectra of shared protons in different chemical environments: a comparison of protonated diglyme and protonated water dimer. Lammers S, Meuwly M. J Phys Chem A; 2007 Mar 08; 111(9):1638-47. PubMed ID: 17295453 [Abstract] [Full Text] [Related]
10. Structure, stability, thermodynamic properties, and infrared spectra of the protonated water octamer H(+)(H2O)8. Karthikeyan S, Park M, Shin I, Kim KS. J Phys Chem A; 2008 Oct 16; 112(41):10120-4. PubMed ID: 18788720 [Abstract] [Full Text] [Related]
11. 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. PubMed ID: 19045191 [Abstract] [Full Text] [Related]
12. Proton dynamics in the strong chelate hydrogen bond of crystalline picolinic acid N-oxide. A new computational approach and infrared, raman and INS study. Stare J, Panek J, Eckert J, Grdadolnik J, Mavri J, Hadzi D. J Phys Chem A; 2008 Feb 21; 112(7):1576-86. PubMed ID: 18225869 [Abstract] [Full Text] [Related]
13. Photochemistry of the water dimer: time-dependent quantum wave-packet description of the dynamics at the S1-S0 conical intersection. Chmura B, Lan Z, Rode MF, Sobolewski AL. J Chem Phys; 2009 Oct 07; 131(13):134307. PubMed ID: 19814553 [Abstract] [Full Text] [Related]
14. Insights into the ultraviolet spectrum of liquid water from model calculations. Cabral do Couto P, Chipman DM. J Chem Phys; 2010 Jun 28; 132(24):244307. PubMed ID: 20590193 [Abstract] [Full Text] [Related]
15. 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. PubMed ID: 17228955 [Abstract] [Full Text] [Related]
16. Structure and spectral features of H+(H2O)7: Eigen versus Zundel forms. Shin I, Park M, Min SK, Lee EC, Suh SB, Kim KS. J Chem Phys; 2006 Dec 21; 125(23):234305. PubMed ID: 17190556 [Abstract] [Full Text] [Related]
17. Cumulative isomerization probability studied by various transition state wave packet methods including the MCTDH algorithm. Benchmark: HCN-->CNH isomerization. Lasorne B, Gatti F, Baloitcha E, Meyer HD, Desouter-Lecomte M. J Chem Phys; 2004 Jul 08; 121(2):644-54. PubMed ID: 15260590 [Abstract] [Full Text] [Related]
18. 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 07; 137(21):214308. PubMed ID: 23231232 [Abstract] [Full Text] [Related]
19. 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 07; 137(13):134302. PubMed ID: 23039594 [Abstract] [Full Text] [Related]
20. New results for the OH (nu = 0,j = 0) + CO (nu = 0,j = 0) --> H + CO2 reaction: Five- and full-dimensional quantum dynamical study on several potential energy surfaces. Valero R, McCormack DA, Kroes GJ. J Chem Phys; 2004 Mar 01; 120(9):4263-72. PubMed ID: 15268595 [Abstract] [Full Text] [Related] Page: [Next] [New Search]