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    1. Kubicki, JD
      Interpretation of vibrational spectra using molecular orbital theory calculations

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    2. Sigurdsson, S; Stromberg, R
      Evaluation of several economical computational methods for geometry optimisation of phosphorus acid derivatives

      NUCLEOSIDES NUCLEOTIDES & NUCLEIC ACIDS
    3. 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
    4. 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
    5. Alifantes, J; Lapis, AAM; Martins, JED; Costa, VEU
      On the mechanism of skeletal rearrangements in the acid catalysed acetylation of isodrin

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    6. 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
    7. 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
    8. Paulsen, H; Grunsteudel, H; Meyer-Klaucke, W; Gerdan, M; Grunsteudel, HF; Chumakov, AI; Ruffer, R; Winkler, H; Toftlund, H; Trautwein, AX
      The spin-crossover complex [Fe(tpa)(NCS)(2)] - Investigated by synchrotron-radiation based spectroscopies

      EUROPEAN PHYSICAL JOURNAL B
    9. 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
    10. Kubicki, JD
      Self-consistent reaction field calculations of aqueous Al3+, Fe3+, and Si4+: Calculated aqueous-phase deprotonation energies correlated with experimental In(K-a) and pK(a)

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

      JOURNAL OF PHYSICAL CHEMISTRY A
    12. 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
    13. Perottoni, CA; da Jornada, JAH
      The carbon analogues of type-I silicon clathrates

      JOURNAL OF PHYSICS-CONDENSED MATTER
    14. Blockhuys, F; Hinchley, SL; Marakov, AY; Gatilov, YV; Zibarev, AV; Woollins, JD; Rankin, DWH
      Planar 1,3 lambda(4)delta(2),2,4-benzodithiadiazine and its nonplanar 5,6,7,8-tetrafluoro derivative: Gas-phase structures studied by electron diffraction and ab initio calculations

      CHEMISTRY-A EUROPEAN JOURNAL
    15. Azuki, M; Morihashi, K; Watanabe, T; Takahashi, O; Kikuchi, O
      Ab initio GB study of the acid-catalyzed cis-trans isomerization of methylyellow and methyl orange in aqueous solution

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    16. 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
    17. 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
    18. Staley, SW; Kehlbeck, JD
      Effect of para substituents on the rate of bond shift in arylcyclooctatetraenes

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

      JOURNAL OF MOLECULAR STRUCTURE
    20. 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
    21. Motegi, K; Nakajima, T; Hirao, K; Seijo, L
      The ab initio model potential method with the spin-free relativistic scheme by eliminating small components Hamiltonian

      JOURNAL OF CHEMICAL PHYSICS
    22. Seijo, L; Barandiaran, Z; Harguindey, E
      The ab initio model potential method: Lanthanide and actinide elements

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

      JOURNAL OF CHEMICAL PHYSICS
    24. Tyndall, GW; Waltman, RJ; Pacansky, J
      Effect of adsorbed water on perfluoropolyether-lubricated magnetic recording disks

      JOURNAL OF APPLIED PHYSICS
    25. 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
    26. 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
    27. 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
    28. Yoshizawa, K; Kamachi, T; Shiota, Y
      A theoretical study of the dynamic behavior of alkane hydroxylation by a compound I model of cytochrome P450

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    29. 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
    30. Cases, M; Duran, M; Sola, M
      The [2+1] cycloaddition of singlet oxycarbonylnitrenes to C-60

      JOURNAL OF MOLECULAR MODELING
    31. 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
    32. Zhang, XR; Pugh, JK; Sukpirom, N; Lerner, MM
      Structure and energy calculations for imide and methide anions containing perfluoroalkanesulfonyl groups

      INTERNATIONAL JOURNAL OF INORGANIC MATERIALS
    33. 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
    34. 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
    35. King, RA; Handy, NC
      Kinetic energy functionals from the Kohn-Sham potential

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

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    37. Rakowitz, F; Marian, CM; Schimmelpfennig, B
      Ground and excited states of PtCH2+: assessment of the no-pair Douglas-Kroll ab initio model potential method

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    38. 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
    39. 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
    40. Ottosson, CH; Michl, J
      Conformers of n-Si6Me14: Ab initio, molecular mechanics, and additive increment methods

      JOURNAL OF PHYSICAL CHEMISTRY A
    41. Nakamura, N; Masui, H; Ueda, T
      Effect of intermolecular hydrogen bonding on the nuclear quadrupole interaction in imidazole and its derivatives as studied by ab initio molecular orbital calculations

      ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES
    42. Sobolewski, AL; Domcke, W
      Conical intersections induced by repulsive (1)pi sigma* states in planar organic molecules: malonaldehyde, pyrrole and chlorobenzene as photochemicalmodel systems

      CHEMICAL PHYSICS
    43. Starikov, EB
      Hartree-Fock crystal orbital calculation on sodium-intercalated fulleritesC60Na10 and C60Na11

      CHEMICAL PHYSICS
    44. Mitzel, NW; Page, EM; Rice, DA
      Molecular structure of N-trimethylsilylaziridine in the gas phase

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    45. 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
    46. Veiros, LF
      The role of haptotropic shifts in phosphine addition to tricarbonylmanganese organometallic complexes: The indenyl effect revisited

      ORGANOMETALLICS
    47. Choi, JM; Ma, EK; Sohn, CK; Lee, WK
      Oxidative decarboxylation of di-tert-butyl dicarbonate and theoretical studies on the mechanism

      BULLETIN OF THE KOREAN CHEMICAL SOCIETY
    48. Cho, SG; Cho, JR; Park, BS; Park, G
      Solvent effects on the relative stability of 4-nitro-1H-imidazole and 5-nitro-1H-imidazole. Ab initio and density functional theory calculations

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    49. 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
    50. Famulari, A; Moroni, F; Sironi, M; Gianinetti, E; Raimondi, M
      Effects of hydrated Mg++ interacting with the guanine site in cytosine-guanine nucleic acid-base pair: an ab initio Hartree-Fock study in the absenceof basis set superposition error

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    51. Garnuszek, P; Dobrowolski, JC; Mazurek, AP
      Theoretical studies on substitution isomerism and tautomerism in iodo-histamine molecules

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    52. 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
    53. Famulari, A; Moroni, F; Sironi, M; Raimondi, M
      Interaction of Ia and IIa group cations with the guanine site in cytosine-guanine nucleic acid base pair: an ab initio Hartree Fock study in the absence of basis set superposition error

      COMPUTERS & CHEMISTRY
    54. 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
    55. Lavoie, R; Ouellet, SG; Dallaire, C; Dory, YL; Toro, A; Deslongchamps, P
      Transannular Diels-Alder studies of 14-membered cis-trans-trans macrocyclic trienes having allylic ether or enone dienophile

      TETRAHEDRON
    56. Gao, HJ; Sohlberg, K; Xue, ZQ; Chen, HY; Hou, SM; Ma, LP; Fang, XW; Pang, SJ; Pennycook, SJ
      Reversible, nanometer-scale conductance transitions in an organic complex

      PHYSICAL REVIEW LETTERS
    57. Organ, MG; Dragan, V; Miller, M; Froese, RDJ; Goddard, JD
      Sakurai addition and ring annulation of allylsilanes with alpha,beta-unsaturated esters. Experimental results and ab initio theoretical predictions examining allylsilane reactivity

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

      JOURNAL OF MOLECULAR STRUCTURE
    59. 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
    60. Knyazhansky, MI; Metelitsa, AV; Kletskii, ME; Millov, AA; Besugliy, SO
      The structural transformations and photo-induced processes in salicylidenealkylimines

      JOURNAL OF MOLECULAR STRUCTURE
    61. 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
    62. Fedorov, DG; Gordon, MS
      A study of the relative importance of one and two-electron contributions to spin-orbit coupling

      JOURNAL OF CHEMICAL PHYSICS
    63. Anderson, WP
      A Lewis acid-base computational exercise for advanced inorganic chemistry

      JOURNAL OF CHEMICAL EDUCATION
    64. Robert, D; Carbo-Dorca, R
      General trends in atomic and nuclear quantum similarity measures

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    65. 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
    66. Suzuki, T; Fujimoto, H
      Theoretical study of the mechanisms of palladation of methylenecyclopropane and [3+2] cycloadditions

      INORGANIC CHEMISTRY
    67. Sobolewski, AL; Domcke, W
      Photoinduced charge separation in indole-water clusters

      CHEMICAL PHYSICS LETTERS
    68. Sato, K; Kanda, N; Ogata, T; Kumashiro, Y
      Structures of the main precursors and initial decomposition products of diborane chemical vapor deposition: an experimental and ab initio molecular orbital study

      CHEMICAL PHYSICS LETTERS
    69. Sobolewski, AL; Domcke, W
      Photoejection of electrons from pyrrole into an aqueous environment: ab initio results on pyrrole-water clusters

      CHEMICAL PHYSICS LETTERS
    70. 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
    71. Mitzel, NW; Losehand, U; Wu, A; Cremer, D; Rankin, DWH
      (N,N-dimethylaminoxy)trifluorosilane: Strong, dipole moment driven changesin the molecular geometry studied by experiment and theory in solid, gas, and solution phases

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    72. Staley, SW; Kehlbeck, JD
      Steric acceleration of dynamic processes in 1,2-dicyclooctatetraenylbenzene

      ORGANIC LETTERS
    73. 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
    74. Eisfeld, W; Maurer, G
      Study on the correlation and prediction of octanol water partition coefficients by quantum chemical calculations

      JOURNAL OF PHYSICAL CHEMISTRY B
    75. Sobolewski, AL; Domcke, W
      Ab initio potential-energy functions for excited state intramolecular proton transfer: a comparative study of o-hydroxybenzaldehyde, salicylic acid and 7-hydroxy-1-indanone

      PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    76. 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
    77. 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
    78. Chuang, YY; Corchado, JC; Truhlar, DG
      Mapped interpolation scheme for single-point energy corrections in reaction rate calculations and a critical evaluation of dual-level reaction path dynamics methods

      JOURNAL OF PHYSICAL CHEMISTRY A
    79. Sobolewski, AL; Domcke, W
      Photophysics of malonaldehyde: An ab initio study

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

      JOURNAL OF PHYSICAL CHEMISTRY A
    81. 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
    82. Rulisek, L; Havlas, Z
      Ab initio calculations of monosubstituted (CH3OH, CH3SH, NH3) hydrated ions of Zn2+ and Ni2+

      JOURNAL OF PHYSICAL CHEMISTRY A
    83. Kletskii, ME; Milov, AA; Knyazhanskii, MI; Metelitsa, AV
      Quantum-chemical study of the keto-enol equilibrium in the series of Schiff bases

      RUSSIAN JOURNAL OF GENERAL CHEMISTRY
    84. Kobychev, VB; Vitkovskaya, NM; Abramov, AV; Timokhin, BV
      Quantum-chemical study of halophilic interactions: III. Ab initio study ofthe attack of tetrachloromethane by halide ions

      RUSSIAN JOURNAL OF GENERAL CHEMISTRY
    85. Coxon, JM; Froese, RDJ; Ganguly, B; Marchand, AP; Morokuma, K
      On the origins of diastereofacial selectivity in Diels-Alder cycloadditions

      SYNLETT
    86. Huang, HY; Yang, RT; Chen, N
      Anion effects on the adsorption of acetylene by nickel halides

      LANGMUIR
    87. Waltman, RJ; Tyndall, GW; Pacansky, J
      Computer-modeling study of the interactions of Zdol with amorphous carbon surfaces

      LANGMUIR
    88. Grunsteudel, H; Paulsen, H; Winkler, H; Trautwein, AX; Toftlund, H
      High-spin low-spin transition

      HYPERFINE INTERACTIONS
    89. 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
    90. 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
    91. Losehand, U; Mitzel, NW; Rankin, DWH
      Synthesis and molecular structures of N,N-dimethylhydroxylamino-trichlorosilane and -germane

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    92. 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
    93. 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
    94. 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
    95. Francis, JA; McMahon, CN; Bott, SG; Barron, AR
      Steric effects in aluminum compounds containing monoanionic potentially bidentate ligands: Toward a quantitative measure of steric bulk

      ORGANOMETALLICS
    96. Bundens, JW; Yudenfreund, J; Francl, MM
      Transition states for the carboalumination of alkenes and alkynes

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

      ORGANOMETALLICS
    98. 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
    99. Pavankumar, PNV; Seetharamulu, P; Yao, S; Saxe, JD; Reddy, DG; Hausheer, FH
      Comprehensive ab initio quantum mechanical and molecular orbital (MO) analysis of cisplatin: Structure, bonding, charge density, and vibrational frequencies

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    100. Kontopoulos, C; Sigalas, MP
      Ab initio and density functional investigation of the molecular geometriesand Ch center dot center dot center dot N interactions in diamido chalcogenides, Ch(NR2)(2) (Ch = S, Se, Te; R = H, CH3)

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM


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Documento generato il 30/10/20 alle ore 07:02:00