Catalogo Articoli (Spogli Riviste)

HELP
ATTENZIONE: attualmente gli articoli Current Contents (fonte ISI) a partire dall'anno 2002 sono consultabili sulla Risorsa On-Line

Le informazioni sugli articoli di fonte ISI sono coperte da copyright

La ricerca find articoli where soggetti phrase all words 'DFT method' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 30 riferimenti
Selezionare un intervallo

Per ulteriori informazioni selezionare i riferimenti di interesse.

    1. Witko, M; Tokarz, R; Haber, J; Hermann, K
      Electronic structure of vanadyl pyrophosphate: cluster model studies

      JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
    2. Wu, HS; Zhang, CJ; Xu, XH; Zhang, FQ; Zhang, Q
      Structures and stability of (HAINH)(n) (n=1-15)

      CHINESE SCIENCE BULLETIN
    3. Xiao, HM; Li, JS; Dong, HS
      A quantum-chemical study of PBX: intermolecular interactions of TATB with CH2F2 and with linear fluorine-containing polymers

      JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
    4. Moon, S; Kwon, Y
      Theoretical studies of the equilibria between two enolic forms of asymmetric beta-diketones

      MAGNETIC RESONANCE IN CHEMISTRY
    5. Zheng, KC; Wang, JP; Shen, Y; Kuang, DB; Yun, FC
      Studies on the di-substitution effects on the main ligand of [Ru(bpy)(2),(phen)](2+) with DFT method

      ACTA CHIMICA SINICA
    6. Wu, HS; Xu, XH; Zhang, CJ; Zhang, FQ
      The bonding behavior of polycyclic compounds XmAlnNnHm (X = Cl, H)

      ACTA CHIMICA SINICA
    7. Ma, XH; Guo, Y; Xue, Y; Xie, DQ; Yan, GS
      Therotical studies of the vibrational spectra of methyl-N-(1-naphthyl)-urethane

      ACTA CHIMICA SINICA
    8. Zheng, KC; Kuang, DB; Mao, SG; Shen, Y
      Study on a series of CT complexes of amine(or NH3)-CHCl3 with DFT method

      ACTA CHIMICA SINICA
    9. Kawakami, T; Kitagawa, Y; Matsuoka, F; Yamashita, Y; Yamaguchi, K
      Theoretical studies of strong direct magnetic interactions of 5-methyl-1,2,4-triazole nitronylnitroxide

      POLYHEDRON
    10. Xue, Y; Xie, DQ; Yan, GS
      Theoretical studies on vibrational spectra of ClC(O)NCS

      CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
    11. Wang, H; Zhai, GH; Yang, HF; Wen, ZY; Shi, QZ; Ran, XQ; Luo, RY; Yang, YQ
      Studies on thermodynamics and kinetics about pyrolysis mechanism of carbonmatrix precursor CH3ArCH2NH2

      CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
    12. Yoshimura, T
      Synthesis and reactions of organic thiazynes

      REVIEWS ON HETEROATOM CHEMISTRY
    13. Wu, HS; Xu, XH; Zhang, CJ; Jin, ZH
      Studies on the structure, infrared spectrum and chemical thermodynamics of(HAlNH)(n) (n=1 similar to 6) clusters

      ACTA CHIMICA SINICA
    14. Xiao, HY; Xue, Y; Xu, XJ; Xie, DQ; Yan, GS
      Theoretical studies on vibrational spectra of FC(O)NCS

      ACTA CHIMICA SINICA
    15. Chen, YM; Li, YX; Huang, YH; Liu, RZ
      Theoretical studies on structures and stability of C-36 dimers

      ACTA CHIMICA SINICA
    16. Xue, Y; Guo, Y; Xu, XJ; Xie, DQ; Yan, GS
      Density functional theory study on vibrational spectrum of indole

      ACTA CHIMICA SINICA
    17. Zheng, XE; Wang, ZZ; Tang, AC
      Electronic structures and stabilities of hypervalent lithium-sodium combined oxides OLinNa2 (n=1-4) and OLi2Na species

      CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
    18. Sun, RA; Liu, YD; Wang, CS
      Density functional study on the structures of the SiOM (M = Li, Be, B, Na,Mg, Al) complexes

      CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
    19. Ye, YJ; Shen, LL
      DFT approach to calculate electronic transfer through a segment of DNA double helix

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    20. Chung, G; Kwon, Y
      Molecular structures of gauche and trans conformers for oxalyl chloride: ab initio and DFT calculations

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    21. Kwon, Y
      Theoretical studies on o-aminofuranaldehyde and o-aminofuranthioaldehyde in reaction field: C-C rotational barriers and intramolecular hydrogen bonding

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    22. Xu, XJ; Xue, Y; Xie, DQ; Yan, GS
      Computational studies of the structure and vibrational spectra of hexachlorodisilane

      ACTA CHIMICA SINICA
    23. Xu, XJ; Xue, Y; Xie, DQ; Yan, GS
      Studies on vibrational spectra and normal coordinate analysis of hexabrominedisilane

      CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
    24. Kwon, O; Kwon, Y
      Theoretical molecular structures for trifluoromethyl hypohalites, CF3OX (X= F, Cl, Br): ab initio and DFT calculations

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    25. Xue, Y; Xu, XJ; Xie, DQ; Yan, GS
      Computational studies of the structure and vibrational spectra of hexafluorodisilane

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    26. SALTER EA; WIERZBICKI A
      INVESTIGATIONS OF TRANS-RH(PY3)(2)(CO)X (X = NCO, NCS Y, = H, ME, PH)COMPLEXES USING DENSITY-FUNCTIONAL THEORY

      Journal of molecular structure. Theochem
    27. PRAKASH GKS; WANG QJ; RASUL G; OLAH GA
      PREPARATION, SI-29 AND C-13 NMR AND DFT IGLO STUDIES OF SILYLCARBOXONIUM IONS/

      Journal of organometallic chemistry
    28. MOON S; KWON Y; CHOO J
      VIBRATIONAL-SPECTRA AND CONFORMATIONS OF 1,4-CYCLOHEXADIENE AND ITS OXYGEN ANALOGS - AB-INITIO AND DENSITY-FUNCTIONAL CALCULATIONS

      Journal of molecular structure
    29. MARIAM YH; CHANTRANUPONG L
      ELECTRON-AFFINITIES OF P-BENZOQUINONE, P-BENZOQUINONE IMINE AND P-BENZOQUINONE DIIMINE, AND SPIN-DENSITIES OF THEIR P-BENZOSEMIQUINONES COMPUTED BY SEVERAL QUANTUM-CHEMICAL MODELS

      Journal of computer-aided molecular design
    30. BERTHIER G; CADIOLI B; GALLINELLA E; AAMOUCHE A; GHOMI M
      COMPARED PERFORMANCES OF THE MOLECULAR-ORBITAL AND DENSITY-FUNCTIONALTHEORIES FOR FRAGMENTS OF BIOMOLECULES

      Journal of molecular structure. Theochem


ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 11/08/20 alle ore 16:09:37