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    1. Yin, XL; Han, HM; Miyamoto, A
      Structure and adsorption properties of MoO3: insights from periodic density functional calculations

      JOURNAL OF MOLECULAR MODELING
    2. Sigurdsson, S; Stromberg, R
      Evaluation of several economical computational methods for geometry optimisation of phosphorus acid derivatives

      NUCLEOSIDES NUCLEOTIDES & NUCLEIC ACIDS
    3. Blockhuys, F; Hinchley, SL; Robertson, HE; Blake, AJ; McNab, H; Despinoy, XLM; Harris, SG; Rankin, DWH
      Pyrrolizin-3-one and its 1,2-dihydro derivative: structures of the free molecules determined by electron diffraction and ab initio calculations and in the crystal by X-ray diffraction

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    4. Hinchley, SL; Smart, BA; Morrison, C; Robertson, HE; Rankin, DWH; Coxall, RA; Parsons, S; Zink, R; Siegl, H; Hassler, K; Mawhorter, R
      Molecular, structure of (BuCl2SiSiCl2But)-Cl-t in the gas phase by electron diffraction and ab initio calculations. Molecular structures of the compounds (BuX2SiSiX2But)-X-t (X = Cl, Br or I) by vibrational spectroscopy, X-ray crystallography and ab initio calculations

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    5. 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
    6. Dransfeld, A; Landuyt, L; Flock, M; Nguyen, MT; Vanquickenborne, LG
      How the fourteen most stable CH4P2 isomers interconvert - An ab initio/NMRstudy

      JOURNAL OF PHYSICAL CHEMISTRY A
    7. 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
    8. Legge, FS; Nyberg, GL; Peel, JB
      DFT calculations for Cu-, Ag-, and Au-containing molecules

      JOURNAL OF PHYSICAL CHEMISTRY A
    9. Matsumoto, K; Uchida, T; Toda, M; Hayashi, N; Ikemi, Y; Aoyama, K; Kakehi, A
      Comparative X-ray diffraction studies and molecular orbital calculations on diazinium dicyanomethylides

      SUPRAMOLECULAR CHEMISTRY
    10. Ro, S; Lee, HJ; Ahn, IA; Shin, DK; Lee, KB; Yoon, CJ; Choi, YS
      Torsion angle based design of peptidomimetics: A dipeptidic template adopting beta-I turn (Ac-Aib-AzGly-NH2)

      BIOORGANIC & MEDICINAL CHEMISTRY
    11. Bredow, T; Geudtner, G; Jug, K
      MSINDO parameterization for third-row transition metals

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    12. Niehaus, TA; Elstner, M; Frauenheim, T; Suhai, S
      Application of an approximate density-functional method to sulfur containing compounds

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    13. Ruette, F; Gonzalez, C; Octavio, A
      Fundamental properties of parametric functionals in quantum chemistry

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    14. Kuznetsov, ML; Dement'ev, AI; Shestakova, OS; Kukushkin, VY
      Theoretical study of the activation of coordinated acetonitrile and the reactivity of platinum organonitrile complexes

      RUSSIAN JOURNAL OF INORGANIC CHEMISTRY
    15. Garnuszek, P; Dobrowolski, JC; Sitkowski, J; Bednarek, E; Witowska, J; Mazurek, AP
      Experimental and theoretical studies on mono-iodohistamine

      JOURNAL OF MOLECULAR STRUCTURE
    16. 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
    17. Wang, SW; Radny, MW; Smith, PV
      First-principles electronic structure studies for the cluster modeled Si/Si(111) chemisorption system

      JOURNAL OF CHEMICAL PHYSICS
    18. Mitzel, NW; Losehand, U; Hinchley, SL; Rankin, DWH
      Synthesis, decomposition, and structural studies in the gas phase and solid state of N,N-dimethylaminoxygermane

      INORGANIC CHEMISTRY
    19. 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
    20. Das, PK; Alguindigue, S; Ashby, MT
      A DFT study of Zr-S rotational barriers of (eta(5)-C5H5)(2)Zr(Cl)(SR); theorigin of an inverse steric effect

      CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
    21. Hinchley, SL; Morrison, CA; Rankin, DWH; Macdonald, CLB; Wiacek, RJ; Voigt, A; Cowley, AH; Lappert, MF; Gundersen, G; Clyburne, JAC; Power, PP
      Spontaneous generation of stable pnictinyl radicals from "jack-in-the-box"dipnictines: A solid-state, gas-phase, and theoretical investigation of the origins of steric stabilization

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    22. Cases, M; Duran, M; Sola, M
      The [2+1] cycloaddition of singlet oxycarbonylnitrenes to C-60

      JOURNAL OF MOLECULAR MODELING
    23. Tikhomirov, VA; Jug, K
      MSINDO study of water adsorption on the clean MgO(100) surface

      JOURNAL OF PHYSICAL CHEMISTRY B
    24. Kuznetsov, ML; Bokach, NA; Kukushkin, VY; Pakkanen, T; Wagner, G; Pombeiro, AJL
      Metal-assisted coupling of oximes and nitriles: a synthetic, structural and theoretical study

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    25. Sklenak, S; Apeloig, Y; Rappoport, Z
      Equilibria of simple thioenol/thiocarbonyl pairs. Comparison with the oxygen analogs and with the parent selenium and tellurium systems. A theoretical study

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    26. Moore, EA; Johnson, C; Mortimer, M; Wigglesworth, C
      A comparison of ab initio cluster and periodic calculations of the electric field gradient at sodium in NaNO2

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    27. Rudolph, WW; Mason, R; Pye, CC
      Aluminium(III) hydration in aqueous solution. A Raman spectroscopic investigation and an ab initio molecular orbital study of aluminium(III) water clusters

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    28. Yin, XL; Han, HM; Miyamoto, A
      Active site and mechanism of the selective catalytic reduction of NO by NH3 over V2O5: A periodic first-principles study

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    29. De Oliveira, MA; Dos Santos, HF; De Almeida, WB
      Structure and torsional potential of p-phenylthiophene: a theoretical comparative study

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    30. Jug, K; Kunert, L; Koster, AM
      Dipole moments and molecular electrostatic potentials from MSINDO

      THEORETICAL CHEMISTRY ACCOUNTS
    31. Ammal, SSC; Venuvanalingam, P
      Origin and nature of lithium and hydrogen bonds to oxygen, sulfur, and selenium

      JOURNAL OF PHYSICAL CHEMISTRY A
    32. Matos, MAR; Miranda, MS; Morais, VMF
      Calorimetric and theoretical determination of standard enthalpies of formation of dimethoxy- and trimethoxybenzene isomers

      JOURNAL OF PHYSICAL CHEMISTRY A
    33. Blockhuys, F; Rousseau, B; Peeters, LD; Van Alsenoy, C; Geise, HJ; Kataeva, ON; Van der Veken, B; Herrebout, WA
      On the structure and vibrational spectrum of tetrabromothiophene

      JOURNAL OF PHYSICAL CHEMISTRY A
    34. Vitiello, M; Lopez, N; Illas, F; Pacchioni, G
      H-2 cracking at SiO2 defect centers

      JOURNAL OF PHYSICAL CHEMISTRY A
    35. Voityuk, AA; Rosch, N
      AM1/d parameters for molybdenum

      JOURNAL OF PHYSICAL CHEMISTRY A
    36. Jain, AK; Chandra, P
      Ab-initio MO calculations of electric field gradients at Cl-35 and H-2 nuclei in SiH3Cl, SiH2Cl2, SiCl2 and SiHCl3 molecules

      INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY
    37. Mitzel, NW; Page, EM; Rice, DA
      Molecular structure of N-trimethylsilylaziridine in the gas phase

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    38. 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
    39. Jug, K; Geudtner, G; Homann, T
      MSINDO parameterization for third-row main group elements

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    40. 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
    41. Garnuszek, P; Dobrowolski, JC; Mazurek, AP
      Theoretical studies on substitution isomerism and tautomerism in iodo-histamine molecules

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    42. Hazra, AB; Pal, S
      Weak interaction between HCHY (Y = O, S) and LiCl: a theoretical study

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    43. Skowronek, M; Roterman, I; Konieczny, L; Stopa, B; Rybarska, J; Piekarska, B; Gorecki, A; Krol, M
      The conformational characteristics of Congo red, Evans blue and Trypan blue

      COMPUTERS & CHEMISTRY
    44. Geudtner, G; Jug, K; Koster, AM
      Cu adsorption on the MgO(100) surface

      SURFACE SCIENCE
    45. Tokunaga, K; Tachibana, S; Okazaki, T; Ohga, Y; Kitagawa, T; Takeuchi, K
      Structural factors for the formation of propellane-type products in the solvolysis of bicyclic bridgehead compounds

      JOURNAL OF ORGANIC CHEMISTRY
    46. Lopez, N; Vitiello, M; Illas, F; Pacchioni, G
      Interaction of H-2 with strained rings at the silica surface from ab initio calculations

      JOURNAL OF NON-CRYSTALLINE SOLIDS
    47. Bednarek, E; Dobrowolski, JC; Dobrosz-Teperek, K; Kozerski, L; Lewandowski, W; Mazurek, AP
      Theoretical and experimental H-1, C-13, N-15, and O-17 NMR chemical shiftsfor 5-halogenouracils

      JOURNAL OF MOLECULAR STRUCTURE
    48. Dakkouri, M; Bitschenauer, R
      Conformational stability and structure of cyclobutyltrifluorosilane as determined by electron diffraction and ab initio calculations

      JOURNAL OF MOLECULAR STRUCTURE
    49. Anderson, WP
      A Lewis acid-base computational exercise for advanced inorganic chemistry

      JOURNAL OF CHEMICAL EDUCATION
    50. Mitzel, NW; Losehand, U; Bauer, B
      SiONB unit as reference for blocked Si center dot center dot center dot N interactions in SiON compounds

      INORGANIC CHEMISTRY
    51. Apeloig, Y; Sklenak, S
      On the possible formation of Si=O, Si=S, and Si=Se double bonds via the reaction of silylenes with oxirane, thiirane, and selenirane, respectively. An ab initio theoretical study

      CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
    52. Staley, SW; Kehlbeck, JD
      Steric acceleration of dynamic processes in 1,2-dicyclooctatetraenylbenzene

      ORGANIC LETTERS
    53. Yin, XL; Han, HM; Endou, A; Kubo, M; Teraishi, K; Chatterjee, A; Miyamoto, A
      Reactivity of lattice oxygens present in V2O5(010): A periodic first-principles investigation

      JOURNAL OF PHYSICAL CHEMISTRY B
    54. Kilsa, K; Kajanus, J; Martensson, J; Albinsson, B
      Mediated electronic coupling: Singlet energy transfer in porphyrin dimers enhanced by the bridging chromophore

      JOURNAL OF PHYSICAL CHEMISTRY B
    55. Yin, XL; Han, HM; Gunji, I; Endou, A; Ammal, SSC; Kubo, M; Miyamoto, A
      NH3 adsorption on the Bronsted and Lewis acid sites of V2O5(010): A periodic density functional study

      JOURNAL OF PHYSICAL CHEMISTRY B
    56. Yin, XL; Fahmi, A; Han, HM; Endou, A; Ammal, SSC; Kubo, M; Teraishi, K; Miyamoto, A
      Adsorption of H2O on the V2O5(010) surface studied by periodic density functional calculations

      JOURNAL OF PHYSICAL CHEMISTRY B
    57. du Mont, WW; Muller, L; Martens, R; Papathomas, PM; Smart, BA; Robertson, HE; Rankin, DWH
      Intermediates and products of the hexachlorodisilane cleavage of group 14 element phosphanes and amines - Molecular structure of di-tert-butyl(trichlorosilyl)phosphane in the gas phase determined by electron diffraction and ab initio calculations

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    58. Ketvirtis, AE; Baranov, VI; Ling, Y; Hopkinson, AC; Bohme, DK
      Experimental and theoretical studies of gas-phase reactions of SiFx+ (x = 1-3) with ammonia: intramolecular H-atom transfer reactions with SiF3+ and F2Si(NH2)(+)

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    59. Srinivas, GN; Jemmis, ED; Korkin, AA; Schleyer, PV
      Ab initio MO study of diverse Si3H3+ isomers

      JOURNAL OF PHYSICAL CHEMISTRY A
    60. Bianco, R; Hynes, JT
      A theoretical study of the reaction of ClONO2 with HCl on ice

      JOURNAL OF PHYSICAL CHEMISTRY A
    61. Grunsteudel, H; Paulsen, H; Winkler, H; Trautwein, AX; Toftlund, H
      High-spin low-spin transition

      HYPERFINE INTERACTIONS
    62. Li, JB; Cramer, CJ; Truhlar, DG
      Application of a universal solvation model to nucleic acid bases: Comparison of semiempirical molecular orbital theory, ab initio Hartree-Fock theory, and density functional theory

      BIOPHYSICAL CHEMISTRY
    63. Chen, X; Yamataka, H; Galli, C; Rappoport, Z
      Stereoelectronic effect in the capture reaction of the 1,2-dimesityl-2-phenylvinyl radical

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    64. Smart, BA; Morrison, CA; Papathomas, PM; Brookman, CA; Robertson, HE; Rankin, DWH
      The molecular structures of 2-, 3- and 4-chloropyridine and chloropyrazinein the gas phase by electron diffraction and ab initio calculations

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    65. de Carvalho, LAEB; Marques, MPM; Teixeira-Dias, JJC
      Oxygen-by-sulfur substitutions in glycine: conformational and vibrational effects

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    66. Losehand, U; Mitzel, NW; Rankin, DWH
      Synthesis and molecular structures of N,N-dimethylhydroxylamino-trichlorosilane and -germane

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    67. Mitzel, NW; Lustig, C
      The molecular and crystal structures of the tris(dimethylamino)phosphoranes (Me2N)(3)P-X (X = BH3, CH2, NH or O)

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    68. Morrison, CA; Rankin, DWH; Robertson, HE; Lickiss, PD; Masangane, PC
      The synthesis of C[Si(CH3)(2)X](3)SiX3 compounds (X = H, Cl, Br and OH) and the molecular structure of C[Si(CH3)(2)H](3)SiH3 in the gas phase; a study by electron diffraction and ab initio molecular orbital calculations

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    69. Hinchley, SL; Smart, BA; Morrison, CA; Robertson, HE; Rankin, DWH; Zink, R; Hassler, K
      1,1,2-tri-tert-butyldisilane, Bu(t)(2)HSiSiH2Bu(t): vibrational spectra and molecular structure in the gas phase by electron diffraction and ab initio calculations

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    70. Bundens, JW; Yudenfreund, J; Francl, MM
      Transition states for the carboalumination of alkenes and alkynes

      ORGANOMETALLICS
    71. Mitzel, NW; Kiener, C; Rankin, DWH
      Are there structurally relevant attractive interactions between nitrogen atoms and group 14 elements in their aminomethyl compounds?

      ORGANOMETALLICS
    72. Mitzel, NW; Losehand, U; Richardson, A
      Two successive steps of hypercoordination at tin: The gas-phase and solid-state structures of (N,N-dimethylaminoxy)trimethylstannane

      ORGANOMETALLICS
    73. Ahlswede, B; Jug, K
      Consistent modifications of SINDO1: II. Applications to first- and second-row elements

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    74. Fau, S; Frenking, G
      Theoretical investigation of the weakly bonded donor-acceptor complexes X3B-H-2, X3B-C2H4, and X3B-C2H2 (X = H, F, Cl)

      MOLECULAR PHYSICS
    75. da Silva, MAVR; Matos, MAR; Morais, VMF; Miranda, MS
      Thermochemical and theoretical study of tert-butyl and di-tert-butylphenolisomers

      JOURNAL OF ORGANIC CHEMISTRY
    76. 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
    77. Alder, RW; Allen, PR; Hnyk, D; Rankin, DWH; Robertson, HE; Smart, BA; Gillespie, RJ; Bytheway, I
      Molecular structure of 3,3-diethylpentane (tetraethylmethane) in the gas phase as determined by electron diffraction and ab initio calculations

      JOURNAL OF ORGANIC CHEMISTRY
    78. Blockhuys, F; Hoefnagels, R; Peten, C; Van Alsenoy, C; Geise, HJ
      Cis/trans-isomerizations in 1,2-bis(2-thienyl)ethene derivatives: a joint experimental and computational approach

      JOURNAL OF MOLECULAR STRUCTURE
    79. Fischer, B; Yefidoff, R; Major, DT; Rutman-Halili, I; Shneyvays, V; Zinman, T; Jacobson, KA; Shainberg, A
      Characterization of "mini-nucleotides" as P2X receptor agonists in rat cardiomyocyte cultures. An integrated synthetic, biochemical, and theoretical study

      JOURNAL OF MEDICINAL CHEMISTRY
    80. Bianco, R; Hynes, JT
      Theoretical studies of heterogeneous reaction mechanisms relevant for stratospheric ozone depletion

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    81. Mitzel, NW; Losehand, U; Richardson, AD
      Synthesis and molecular structures in the gas phase of N,N-dimethylaminoxy-trimethylsilane and -trimethylgermane

      INORGANIC CHEMISTRY
    82. Nanjo, M; Sekiguchi, A; Sakurai, H
      Crystal structures of unsolvated lithiosilanes with Si-Si bonds

      BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN
    83. Wright, K; Hillier, IH; Vaughan, DJ; Vincent, MA
      Cluster models of the dissociation of water on the surface of galena (PbS)

      CHEMICAL PHYSICS LETTERS
    84. O'Dea, AR; Smart, RS; Gerson, AR
      Molecular modelling of the adsorption of aromatic and aromatic sulfonate molecules from aqueous solutions onto graphite

      CARBON
    85. Decker, SA; Klobukowski, M
      The energy harrier for CO migration in Mn-2(CO)(6)(H2PCH2PH2)(2): a PM3(tm) study

      CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
    86. Lopez, N; Illas, F; Pacchioni, G
      Adsorption of Cu, Pd, and Cs atoms on regular and defect sites of the SiO2surface

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    87. SCHOELLER WW; TUBBESING U; ROZHENKO AB
      1,2-DIPHOSPHETES WITH UNUSUAL STRUCTURES - A QUANTUM-CHEMICAL INVESTIGATION OF BONDING PROPERTIES

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    88. Tietze, LF; Pfeiffer, T; Schuffenhauer, A
      Stereoselective intramolecular hetero Diels-Alder reactions of cyclic benzylidenesulfoxides and DFT calculations on the transition structures

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    89. Gertner, BJ; Hynes, JT
      Model molecular dynamics simulation of hydrochloric acid ionization at thesurface of stratospheric ice

      Faraday discussions
    90. KETVIRTIS AE; BARANOV YI; HOPKINSON AC; BOHME DK
      EXPERIMENTAL AND THEORETICAL-STUDIES OF DOUBLE MINIMA IN THE POTENTIAL-ENERGY SURFACES FOR HF-ELIMINATION REACTIONS OF SIFX(OH)(Y)(-3, Y = 0-2) VIA INTRAMOLECULAR H-ATOM TRANSFER() WITH H2O (X = 1)

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    91. DIAZMORENO S; MARTINEZ JM; MUNOZPAEZ A; SAKANE H; WATANABE I
      MOLECULAR-STRUCTURE DETERMINATION BY EXAFS OF [Y(NCS)(6)](3-) UNITS IN SOLID-STATE AND IN SOLUTION - A COMPARISON WITH DENSITY-FUNCTIONAL THEORY CALCULATIONS

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    92. KIKUCHI O; TOMISAWA N; TAKAHASHI O; MORIHASHI K
      AB-INITIO GB STUDY OF CHEMICAL INTERMEDIATES IN SOLUTION - ETHYLENESULFONIUM ION IN HYDROLYSIS OF 2-CHLOROETHYL METHYL SULFIDE

      Heteroatom chemistry
    93. MITZEL NW
      SIMPLE SILYLHYDRAZINES AS MODELS FOR SI-N BETA-DONOR INTERACTIONS IN SINN UNITS

      Chemistry
    94. Matsumoto, K; Katsura, H; Okada, A; Uchida, T; Kakehi, A
      X-ray analyses and molecular orbital calculations of pyridinium dicyanomethylides

      HETEROCYCLIC COMMUNICATIONS
    95. FERRIS KF; WANG LQ
      ELECTRONIC-STRUCTURE CALCULATIONS OF SMALL-MOLECULE ADSORBATES ON (110)TI02 AND (100)TIO2

      Journal of vacuum science & technology. A. Vacuum, surfaces, and films
    96. MALSCH K; ROEB M; KARUTH V; HOHLNEICHER G
      THE IMPORTANCE OF ELECTRON CORRELATION FOR THE GROUND-STATE STRUCTUREOF PORPHYCENE AND TETRAOXAPORPHYRIN-DICATION

      Chemical physics
    97. MITZEL NW
      THE MOLECULAR-STRUCTURE OF DICHLORO(DIMETHYLAMINO)PHOSPHINE

      Journal of the Chemical Society. Dalton transactions (Print)
    98. LOSEHAND U; MITZEL NW
      O-OXIMATOSILANES - WEAK BETA-DONOR INTERACTIONS AS SECONDARY BONDS

      Journal of the Chemical Society. Dalton transactions
    99. TORRENT M; DURAN M; SOLA M
      DENSITY-FUNCTIONAL STUDY ON THE PREACTIVATION SCENARIO OF THE DOTZ-REACTION - CARBON-MONOXIDE DISSOCIATION VERSUS ALKYNE ADDITION AS THE FIRST REACTION STEP

      Organometallics
    100. POMELLI CS; TOMASI J; SOLA M
      THEORETICAL-STUDY ON THE THERMODYNAMICS OF THE ELIMINATION OF FORMIC-ACID IN THE LAST STEP OF THE HYDROGENATION OF CO2 CATALYZED BY RHODIUMCOMPLEXES IN THE GAS-PHASE AND SUPERCRITICAL CO2

      Organometallics


ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 23/01/21 alle ore 06:46:59