Catalogo Articoli (Spogli Riviste)

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La ricerca find articoli where soggetti phrase all words 'EXTENDED BASIS-SETS' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 35 riferimenti
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    1. Steckel, JA; Phung, T; Jordan, KD; Nachtigall, P
      Concerted use of slab and cluster models in an ab initio study of hydrogendesorption from the Si(100) surface

      JOURNAL OF PHYSICAL CHEMISTRY B
    2. Xia, J; Li, SA; Shi, YB; Yu, KB; Tang, WX
      Elucidation of the mechanism of carboxy ester cleavage promoted by a Cu(II) alkoxide complex of a tripodal ligand (N3OX)

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    3. Cardelino, BH; Moore, CE; Cardelino, CA; Frazier, DO; Bachmann, KJ
      Theoretical study of indium compounds of interest for organometallic chemical vapor deposition

      JOURNAL OF PHYSICAL CHEMISTRY A
    4. Tsuji, H; Toshimitsu, A; Tamao, K; Michl, J
      UV, MCD, and LD spectra of a conformationally constrained ortho-tetrasilane: Support for the avoided crossing model of conformational effects on excited states

      JOURNAL OF PHYSICAL CHEMISTRY A
    5. Fernanda, M; Carvalho, NN; Amelia, M; Lemos, NDA; Veiros, LF; Stephenson, GR
      Mechanism of the electrochemical reduction of [Fe(eta(5)-C6H7)(CO)(3)][PF6] - a theoretical approach to the intermediates

      JOURNAL OF ORGANOMETALLIC CHEMISTRY
    6. Marakchi, K; Kabbaj, OK; Komiha, N; Charibi, ML
      Theoretical study of 1,3-dipolar cycloaddition reactions of diphenylnitrilimine with highly fluorinated dipolarophiles

      JOURNAL OF FLUORINE CHEMISTRY
    7. Furuhama, A; Takano, K; Ogawa, S; Tsuchiya, S
      Theoretical study of a conformational change occurring with lithium complexation to a tetra-aza macrocycle containing 2,2 '-bipyridines

      BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN
    8. De Oliveira, MA; Duarte, HA; Pernaut, JM; De Almeida, WB
      Energy gaps of alpha,alpha '-substituted oligothiophenes from semiempirical, ab initio, and density functional methods

      JOURNAL OF PHYSICAL CHEMISTRY A
    9. Ottosson, CH; Michl, J
      Conformers of n-Si6Me14: Ab initio, molecular mechanics, and additive increment methods

      JOURNAL OF PHYSICAL CHEMISTRY A
    10. Takano, K; Tsumura, H; Nakazawa, H; Kurakata, M; Hirano, T
      Ab initio MO study on cationic phosphenium complexes of group 6 transitionmetals, fac- and mer-[(bpy)(CO)(3)M{PN(Me)CH2CH2NMe}](+) (M = Mo, W)

      ORGANOMETALLICS
    11. Veiros, LF
      The role of haptotropic shifts in phosphine addition to tricarbonylmanganese organometallic complexes: The indenyl effect revisited

      ORGANOMETALLICS
    12. Ikuta, S
      A theoretical study on the conformations and energetics on the cation-pi interaction between monovalent ions (M+ = Li+, Na+, and K+) and anthracene and phenanthrene molecules

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    13. Fogarty, HA; Ottosson, CH; Michl, J
      The five favored backbone conformations of n-Si4Et10: cisoid, gauche, ortho, deviant, and transoid

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    14. Solomonik, VG; Izgorodina, EI; Pogrebnaya, TP
      Regularities in molecular geometries, force fields, and vibrational spectra of the titanium subgroup tetrahalides MX4 (M = Ti, Zr, Hf; X = F, Cl, Br,I): A nonempirical CISD+Q study

      RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY
    15. Fogarty, HA; Ottosson, CH; Michl, J
      Conformations of oligosilanes with ethyl and methyl substituents

      JOURNAL OF MOLECULAR STRUCTURE
    16. Pejov, L; Ristova, M; Zdravkovski, Z; Soptrajanov, B
      Ab initio quantum chemical and experimental study of structure, harmonic vibrational frequencies and internal Ph-SO3 torsion of benzenesulfonate anion

      JOURNAL OF MOLECULAR STRUCTURE
    17. Gorelsky, SI; da Silva, SC; Lever, ABP; Franco, DW
      Electronic spectra of trans-[Ru(NH3)(4)(L)NO](3+/2+) complexes

      INORGANICA CHIMICA ACTA
    18. Jolibois, F; Bearpark, MJ; Klein, S; Olivucci, M; Robb, MA
      A three-state nonadiabatic model for intramolecular electronic energy transfer (IEET) in 9-anthryl-1 '-naphthylalkanes studied by molecular mechanics/valence bond dynamics

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    19. Albinsson, B; Antic, D; Neumann, F; Michl, J
      Conformers of n-Si5Me12: A comparison of ab initio and molecular mechanicsmethods

      JOURNAL OF PHYSICAL CHEMISTRY A
    20. Takano, K; Furuhama, A; Ogawa, S; Tsuchiya, S
      A molecular orbital study on a tetra-aza macrocycle containing 2,2 '-bipyridines and its lithium complex

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    21. Xu, YL; Tian, F; Dolbier, WR
      Synthetic and mechanistic aspects of the reaction of 1,1-difluoro-2,2-bis(dimethylamino)ethene with ethyl propiolate

      JOURNAL OF ORGANIC CHEMISTRY
    22. LI JB; CRAMER CJ; TRUHLAR DG
      MIDI - BASIS-SET FOR SILICON, BROMINE, AND IODINE

      Theoretical chemistry accounts
    23. ISLAM MS; PETHRICK RA; PUGH D
      AB-INITIO STUDY OF POTASSIUM-ION CLUSTERS OF METHANOL AND ACETONITRILE AND A SYSTEMATIC COMPARISON WITH HYDRATED CLUSTERS

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    24. FANTUCCI P; LOLLI S; PIZZOTTI M; UGO R
      AN AB-INITIO MO-LCAO INVESTIGATION OF THE ELECTRONIC-STRUCTURE OF ORGANIC HYDROPEROXIDES AND PLATINUM(II) HYDROPEROXO COMPLEXES - A CONTRIBUTION TO THE KNOWLEDGE OF THE MECHANISM OF OLEFIN EPOXIDATION

      Inorganica Chimica Acta
    25. CUNDARI TR; RABY PD
      THEORETICAL ESTIMATION OF VIBRATIONAL FREQUENCIES INVOLVING TRANSITION-METAL COMPOUNDS

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    26. ISLAM MS; PETHRICK RA; PUGH D; WILSON MJ
      THEORETICAL-STUDY OF THE SUBSTITUENT EFFECTS OF 4-SUBSTITUTED MONOBENZO CROWN-ETHERS AND THE EFFECTS OF RING SIZE OF 3N-CROWN-N (N=4-7) ETHERS ON THE CATION SELECTIVITY

      Journal of the Chemical Society. Faraday transactions
    27. BOUSTANI I
      NEW QUASI-PLANAR SURFACES OF BARE BORON

      Surface science
    28. VANDAM HJJ; VANLENTHE JH
      CONVERGENCE BEHAVIOR OF MULTIREFERENCE PERTURBATION-THEORY - AN INDICATOR

      Molecular physics
    29. MORA MA
      A MOLECULAR-ORBITAL STUDY OF THE DIMERIZATION PROCESS OF VINYL MONOMERS

      International journal of quantum chemistry
    30. PLIEGO JR; RESENDE SM; DEALMEIDA WB
      AB-INITIO MP2 STUDY OF THE HF-CENTER-DOT-CENTER-DOT-CENTER-DOT-CLF COMPLEX USING VARIOUS EXTENDED BASIS-SETS AND BOND FUNCTIONS

      Theoretica Chimica Acta
    31. JANIAK C; LANGE KCH; VERSTEEG U; LENTZ D; BUDZELAAR PHM
      ETHENE POLYMERIZATION ACTIVITY AND COORDINATION GAP APERTURE IN NON-ANSA ALKYL-SUBSTITUTED CYCLOPENTADIENYL-ZIRCONIUM MAO AND PHOSPHOLYL-ZIRCONIUM/MAO CATALYSTS/

      Chemische Berichte
    32. JENSEN VR; BORVE KJ; WESTBERG N; YSTENES M
      TITANIUM-ETHYLENE COMPLEXES PROPOSED TO BE INTERMEDIATES IN ZIEGLER-NATTA CATALYSIS - CAN THEY BE DETECTED THROUGH VIBRATIONAL SPECTROSCOPY

      Organometallics
    33. RUSSO TV; MARTIN RL; HAY PJ; RAPPE AK
      VIBRATIONAL FREQUENCIES OF TRANSITION-METAL CHLORIDE AND OXO COMPOUNDS USING EFFECTIVE CORE POTENTIAL ANALYTIC 2ND-DERIVATIVES

      The Journal of chemical physics
    34. TOBISCH S; BOEGEL H
      THEORETICAL-STUDIES OF ORGANONICKEL COMPOUNDS .1. A DENSITY-FUNCTIONAL AND AB-INITIO HF STUDY

      International journal of quantum chemistry
    35. CONLON PC; FITZPATRICK NJ
      AN ALL-ELECTRON AND EFFECTIVE CORE POTENTIAL STUDY OF THE EFFECTS OF ELECTRON CORRELATION ON THE GROUP-7 COMPLEXES [(C6H6)X(CO)3]+, WITH X=MN, TC, RE

      Journal of organometallic chemistry


ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 30/10/20 alle ore 17:55:33