共 26 条
- [1] Calculation of vibrational spectra of linear tetrapyrroles.: 1.: Global sets of scaling factors for force fields derived by ab initio and density functional theoryJOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (02): : 289 - 303Magdó, INémeth, KMark, FHildebrandt, PSchaffner, K
- [2] Ab initio calculation of vibrational circular dichroism spectra using density functional theory.ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1996, 211 : 64 - COMPCheeseman, JRFrisch, MJDevlin, FJStephens, PJ
- [3] TRANSFERABLE SCALING FACTORS FOR DENSITY-FUNCTIONAL DERIVED VIBRATIONAL FORCE-FIELDSJOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (10): : 3093 - 3100RAUHUT, GPULAY, P
- [4] AB-INITIO FORCE-FIELDS AND VIBRATIONAL ANALYSIS OF THE SPECTRA OF OXAZOLE AND THIAZOLE USING DENSITY-FUNCTIONAL THEORYJOURNAL OF CHEMICAL RESEARCH, 1995, (09) : 354 - 355ELAZHARY, AAGHONEIM, AAELSHAKRE, ME
- [5] AB-INITIO CALCULATION OF VIBRATIONAL ABSORPTION AND CIRCULAR-DICHROISM SPECTRA USING DENSITY-FUNCTIONAL FORCE-FIELDSJOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (45): : 11623 - 11627STEPHENS, PJDEVLIN, FJCHABALOWSKI, CFFRISCH, MJ
- [7] Investigating the Calculation of Anharmonic Vibrational Frequencies Using Force Fields Derived from Density Functional TheoryJOURNAL OF PHYSICAL CHEMISTRY A, 2012, 116 (17): : 4417 - 4425Hanson-Heine, Magnus W. D.George, Michael W.Besley, Nicholas A.
- [8] AB-INITIO CALCULATION OF VIBRATIONAL ABSORPTION AND CIRCULAR-DICHROISM SPECTRA USING DENSITY-FUNCTIONAL THEORYABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 209 : 160 - PHYSDEVLIN, FJASHVAR, CAFINLEY, JSTEPHENS, PJFRISCH, MJ
- [9] Density functional theory study of vibrational spectra .1. Performance of several density functional methods in predicting vibrational frequenciesVIBRATIONAL SPECTROSCOPY, 1996, 12 (01) : 53 - 63Zhou, XFWheeless, CJMLiu, RF
- [10] Density functional theory study of vibrational spectra. 1. performance of several density functional methods in predicting vibrational frequenciesVib Spectrosc, 1 (53-63):East Tennessee State Univ, Johnson City, United States
