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- [3] Computation of Some Ionization Potentials for Second-Row Elements by Ab Initio and Density Functional Theory Methods Chemical PhysicsInternational Journal of Quantum Chemistry, 64 (02):Jursic, B. S.
- [4] The potential energy surface for the oxywater radical cation transformation to hydrogen peroxide radical cation studied by density functional theory and ab initio methods. Are hybrid density functional methods as accurate as coupled-cluster ab initio methods?JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1997, 401 (1-2): : 45 - 54Jursic, BS
- [5] Comparison between in situ total internal reflection vibrational spectroscopy of an adsorbed collector and spectra calculated by ab initio density functional theory methodsJOURNAL OF PHYSICAL CHEMISTRY C, 2007, 111 (26): : 9299 - 9304Fredriksson, AndreasHellstrom, ParOberg, SvenHolmgren, Allan
- [6] Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3-aminobenzotrifluorideSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2007, 67 (01) : 214 - 224Sundaraganesan, N.Illakiamani, S.Meganathan, C.Joshua, B. Dominic
- [7] Computational study of molecular complexes between aluminum cation and nitrogen molecules with high level ab initio and density functional theory methods.ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1998, 215 : U546 - U546Jursic, BS
- [8] Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3,4-dimethylbenzaldehydeSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2007, 68 (03) : 680 - 687Sundaraganesan, N.Ilakiamani, S.Joshua, B. Dominic
- [9] Accuracy of Calculated Chemical Shifts in Carbon 1s Ionization Energies from Single-Reference ab Initio Methods and Density Functional TheoryJOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2011, 7 (12) : 4104 - 4114Holme, AlfBorve, Knut J.Saethre, Leif J.Thomas, T. Darrah