313 related articles for article (PubMed ID: 18774789)
21. Trans-1-chloro-2-fluoroethylene: microwave spectra and anharmonic force field.
Cazzoli G; Puzzarini C; Gambi A
J Chem Phys; 2004 Apr; 120(14):6495-501. PubMed ID: 15267539
[TBL] [Abstract][Full Text] [Related]
22. Relative importance of first and second derivatives of nuclear magnetic resonance chemical shifts and spin-spin coupling constants for vibrational averaging.
Dracínský M; Kaminský J; Bour P
J Chem Phys; 2009 Mar; 130(9):094106. PubMed ID: 19275395
[TBL] [Abstract][Full Text] [Related]
23. Anharmonic vibrational spectroscopy calculations for proton-bound amino acid dimers.
Adesokan AA; Gerber RB
J Phys Chem A; 2009 Mar; 113(10):1905-12. PubMed ID: 19061325
[TBL] [Abstract][Full Text] [Related]
24. Semispectroscopic and quantitative structure-property relationship estimates of the equilibrium and vibrationally averaged structure and dipole moment of 1-buten-3-yne.
Tasi G; Szöri M; Csaszar AG
J Phys Chem A; 2005 Jun; 109(21):4824-8. PubMed ID: 16833826
[TBL] [Abstract][Full Text] [Related]
25. Investigating the calculation of anharmonic vibrational frequencies using force fields derived from density functional theory.
Hanson-Heine MW; George MW; Besley NA
J Phys Chem A; 2012 May; 116(17):4417-25. PubMed ID: 22483009
[TBL] [Abstract][Full Text] [Related]
26. Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies.
Biczysko M; Panek P; Scalmani G; Bloino J; Barone V
J Chem Theory Comput; 2010 Jul; 6(7):2115-25. PubMed ID: 26615939
[TBL] [Abstract][Full Text] [Related]
27. Calculations of vibrational energy levels by using a hybrid ab initio and DFT quartic force field: application to acetonitrile.
Begue D; Carbonniere P; Pouchan C
J Phys Chem A; 2005 May; 109(20):4611-6. PubMed ID: 16833799
[TBL] [Abstract][Full Text] [Related]
28. Transferability of anharmonic force fields in simulations of molecular vibrations.
Parchanský V; Bour P
J Chem Phys; 2010 Jul; 133(4):044117. PubMed ID: 20687643
[TBL] [Abstract][Full Text] [Related]
29. Rotational spectra of rare isotopic species of bromofluoromethane: determination of the equilibrium structure from ab initio calculations and microwave spectroscopy.
Puzzarini C; Cazzoli G; Baldacci A; Baldan A; Michauk C; Gauss J
J Chem Phys; 2007 Oct; 127(16):164302. PubMed ID: 17979333
[TBL] [Abstract][Full Text] [Related]
30. Vibrational spectroscopy of (SO4(2-)).(H2O)n clusters, n=1-5: harmonic and anharmonic calculations and experiment.
Miller Y; Chaban GM; Zhou J; Asmis KR; Neumark DM; Gerber RB
J Chem Phys; 2007 Sep; 127(9):094305. PubMed ID: 17824737
[TBL] [Abstract][Full Text] [Related]
31. Vibrational spectroscopy of 1,1-difluorocyclopropane-d0, -d2, and -d4: the equilibrium structure of difluorocyclopropane.
Craig NC; Feller D; Groner P; Hsin HY; McKean DC; Nemchick DJ
J Phys Chem A; 2007 Apr; 111(13):2498-506. PubMed ID: 17388345
[TBL] [Abstract][Full Text] [Related]
32. Molecular structure, conformation, and potential to internal rotation of 2,6- and 3,5-difluoronitrobenzene studied by gas-phase electron diffraction and quantum chemical calculations.
Dorofeeva OV; Ferenets AV; Karasev NM; Vilkov LV; Oberhammer H
J Phys Chem A; 2008 Jun; 112(22):5002-9. PubMed ID: 18461918
[TBL] [Abstract][Full Text] [Related]
33. Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory.
Rauhut G; Knizia G; Werner HJ
J Chem Phys; 2009 Feb; 130(5):054105. PubMed ID: 19206956
[TBL] [Abstract][Full Text] [Related]
34. Vibrational contributions to indirect spin-spin coupling constants calculated via variational anharmonic approaches.
Hansen MB; Kongsted J; Toffoli D; Christiansen O
J Phys Chem A; 2008 Sep; 112(36):8436-45. PubMed ID: 18707069
[TBL] [Abstract][Full Text] [Related]
35. Harmonic Force Fields from Scaled SCF Calculations: Program ASYM40.
Hedberg L; Mills IM
J Mol Spectrosc; 2000 Sep; 203(1):82-95. PubMed ID: 10930335
[TBL] [Abstract][Full Text] [Related]
36. CH stretching vibrational overtone spectra of 1,3,5,7-cyclooctatetraene and 1,1,1-trichloroethane.
Petryk MW; Henry BR
J Phys Chem A; 2005 Aug; 109(32):7113-20. PubMed ID: 16834074
[TBL] [Abstract][Full Text] [Related]
37. Anharmonic effects in ammonium nitrate and hydroxylammonium nitrate clusters.
Kumarasiri M; Swalina C; Hammes-Schiffer S
J Phys Chem B; 2007 May; 111(18):4653-8. PubMed ID: 17474693
[TBL] [Abstract][Full Text] [Related]
38. Intramolecular vibrational force fields for linear carbon chains through an adaptative linear scaling scheme.
Tommasini M; Fazzi D; Milani A; Del Zoppo M; Castiglioni C; Zerbi G
J Phys Chem A; 2007 Nov; 111(45):11645-51. PubMed ID: 17941620
[TBL] [Abstract][Full Text] [Related]
39. Rotational spectra of 1-chloro-2-fluoroethylene. II. Equilibrium structures of the cis and trans isomer.
Puzzarini C; Cazzoli G; Gambi A; Gauss J
J Chem Phys; 2006 Aug; 125(5):054307. PubMed ID: 16942213
[TBL] [Abstract][Full Text] [Related]
40. Empirical determination of the harmonic force constants in benzene. 4. The Fermi resonances.
Rashev S; Moule DC; Djambova ST
J Phys Chem A; 2006 Dec; 110(51):13769-74. PubMed ID: 17181333
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]
