共 50 条
- [41] Quantitative Comparison of Experimental and Computed IR-Spectra Extracted from Ab Initio Molecular DynamicsJOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021, 17 (02) : 985 - 995von der Esch, BeatrizPeters, Laurens D. M.Sauerland, LenaOchsenfeld, Christian
- [42] Molecular structure and vibrational IR spectra of cytosine and its thio and seleno analogues by density functional theory and conventional ab initio calculationsJOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (03): : 941 - 953Kwiatkowski, JSLeszczynski, J
- [43] Ab initio and density functional studies of the structure, vibrational spectra and force field of trimethylsilaneSpectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy, 1999, 55A (7-8): : 1485 - 1504McKean, D.C.
- [44] Ab Initio Studies on the Structure and Vibrational Spectra of Alkali-Metal Sulfites and SelenitesRUSSIAN JOURNAL OF COORDINATION CHEMISTRY, 1998, 24 (07) : 457 - 466Solomonik, V. G.Marenich, A. V.Sliznev, V. V.
- [46] Molecular structure and vibrational spectra of phenolphthalein and its dianionSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2001, 57 (02) : 265 - 271Kunimoto, KKSugiura, HKato, TSenda, HKuwae, AHanai, K
- [47] Geometric and electronic structure of amorphous aluminophosphates. Ab initio and experimental studiesJOURNAL OF PHYSICAL CHEMISTRY B, 1997, 101 (46): : 9510 - 9516Marquez, AMOviedo, JSanz, JFBenitez, JJOdriozola, JA
- [48] Ab initio HF, density functional and experimental studies on the IR spectra and structure of 1,2-benzisothiazol-3-(2H)-thione-1,1-dioxide (thiosacchanin) and its nitranionSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2000, 56 (10) : 1949 - 1956Binev, YIPetkov, CTPejov, L
- [50] Ab initio MO studies on electronic states of DCNQI moleculesJOURNAL OF PHYSICAL CHEMISTRY B, 1999, 103 (01): : 266 - 270Imamura, YTen-no, STanimura, Y
