These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
367 related articles for article (PubMed ID: 21080684)
21. Ab initio potential energy and dipole moment surfaces of the F(-)(H2O) complex. Kamarchik E; Toffoli D; Christiansen O; Bowman JM Spectrochim Acta A Mol Biomol Spectrosc; 2014 Feb; 119():59-62. PubMed ID: 23756053 [TBL] [Abstract][Full Text] [Related]
22. Quantum-chemical calculations of a long proton wire. Application of a harmonic model to analysis of the structure of an ionic defect in a water chain with an excess proton. Isaev AN J Phys Chem A; 2010 Feb; 114(5):2201-12. PubMed ID: 20085360 [TBL] [Abstract][Full Text] [Related]
23. On-the-fly ab intito calculations of anharmonic vibrational frequencies: local-monomer theory and application to HCl clusters. Mancini JS; Bowman JM J Chem Phys; 2013 Oct; 139(16):164115. PubMed ID: 24182012 [TBL] [Abstract][Full Text] [Related]
24. O-H stretch modes of dodecahedral water clusters: a statistical ab initio study. Anick DJ J Phys Chem A; 2006 Apr; 110(15):5135-43. PubMed ID: 16610836 [TBL] [Abstract][Full Text] [Related]
25. Structures, energetics, and vibrational spectra of H2O2...(H2O)n, n = 1-6 clusters: Ab initio quantum chemical investigations. Kulkarni AD; Pathak RK; Bartolotti LJ J Phys Chem A; 2005 May; 109(20):4583-90. PubMed ID: 16833795 [TBL] [Abstract][Full Text] [Related]
26. 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; 129(12):124313. PubMed ID: 19045029 [TBL] [Abstract][Full Text] [Related]
27. Structures of molecules in ground and excited vibrational states from quasiclassical direct ab initio molecular dynamics. Yamada T; Aida M J Phys Chem A; 2010 Jun; 114(21):6273-83. PubMed ID: 20455585 [TBL] [Abstract][Full Text] [Related]
28. Vibrational spectroscopy of the G...C base pair: experiment, harmonic and anharmonic calculations, and the nature of the anharmonic couplings. Brauer B; Gerber RB; Kabelác M; Hobza P; Bakker JM; Abo Riziq AG; de Vries MS J Phys Chem A; 2005 Aug; 109(31):6974-84. PubMed ID: 16834057 [TBL] [Abstract][Full Text] [Related]
29. Microsolvation of methyl hydrogen peroxide: ab initio quantum chemical approach. Kulkarni AD; Rai D; Bartolotti LJ; Pathak RK J Chem Phys; 2009 Aug; 131(5):054310. PubMed ID: 19673565 [TBL] [Abstract][Full Text] [Related]
30. Accurate ab initio and "hybrid" potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer. Shank A; Wang Y; Kaledin A; Braams BJ; Bowman JM J Chem Phys; 2009 Apr; 130(14):144314. PubMed ID: 19368452 [TBL] [Abstract][Full Text] [Related]
31. Spectroscopically determined force field for water dimer: physically enhanced treatment of hydrogen bonding in molecular mechanics energy functions. Mannfors B; Palmo K; Krimm S J Phys Chem A; 2008 Dec; 112(49):12667-78. PubMed ID: 19012387 [TBL] [Abstract][Full Text] [Related]
32. 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; 131(3):034308. PubMed ID: 19624198 [TBL] [Abstract][Full Text] [Related]
33. Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects. Sumner I; Iyengar SS J Phys Chem A; 2007 Oct; 111(41):10313-24. PubMed ID: 17894476 [TBL] [Abstract][Full Text] [Related]
34. Sodium chloride in supercritical water as a function of density: potentials of mean force and an equation for the dissociation constant from 723 to 1073 K and from 0 to 0.9 g/cm(3). Liu W; Wood RH; Doren DJ J Phys Chem B; 2008 Jun; 112(24):7289-97. PubMed ID: 18491938 [TBL] [Abstract][Full Text] [Related]
35. Full-dimensional ab initio potential energy surface and vibrational configuration interaction calculations for vinyl. Sharma AR; Braams BJ; Carter S; Shepler BC; Bowman JM J Chem Phys; 2009 May; 130(17):174301. PubMed ID: 19425770 [TBL] [Abstract][Full Text] [Related]
36. FTIR and Ab initio investigations of the MTBE-water complex. Li Z; Singh S J Phys Chem A; 2008 Sep; 112(37):8593-9. PubMed ID: 18714958 [TBL] [Abstract][Full Text] [Related]
37. The ab initio assigning of the vibrational probing modes of tryptophan: linear shifting of approximate anharmonic frequencies vs. multiplicative scaling of harmonic frequencies. Kabelác M; Hobza P; Spirko V Phys Chem Chem Phys; 2009 May; 11(20):3921-6. PubMed ID: 19440620 [TBL] [Abstract][Full Text] [Related]
38. Structure and IR spectra of microhydrated Cl2 with an excess electron: experiment versus theory. Pathak AK; Mukherjee T; Maity DK J Phys Chem A; 2011 Apr; 115(15):3559-64. PubMed ID: 21443212 [TBL] [Abstract][Full Text] [Related]
39. 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; 8(40):4678-84. PubMed ID: 17047766 [TBL] [Abstract][Full Text] [Related]
40. The calculated infrared spectrum of Cl- H2O using a full dimensional ab initio potential surface and dipole moment surface. Rheinecker JL; Bowman JM J Chem Phys; 2006 Apr; 124(13):131102. PubMed ID: 16613440 [TBL] [Abstract][Full Text] [Related] [Previous] [Next] [New Search]