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La ricerca find articoli where soggetti phrase all words 'QUADRATIC CONFIGURATION-INTERACTION' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 331 riferimenti
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    1. de Meijere, A; Faber, D; Heinecke, U; Walsh, R; Muller, T; Apeloig, Y
      On the question of cyclopropylidene intermediates in cyclopropene-to-allene rearrangements - Tetrakis(trimethylsilyl)cyclopropene, 3-alkenyl-1,2,3-tris(trimethylsilyl)cyclopropenes, and related model compounds

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    2. Bache-Andreassen, L; Uggerud, E
      A mechanistic investigation of the reactions between the tert-butyl methylene oxonium ion [CH2OC(CH3)(3)(+)] and ammonia: competition between substitution, addition-elimination, and elimination

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    3. Miller, CE; Francisco, JS
      Symmetry breaking and the molecular structure of NO3+

      JOURNAL OF PHYSICAL CHEMISTRY A
    4. Uchimaru, T; Chandra, AK; Kawahara, S; Matsumura, K; Tsuzuki, S; Mikami, M
      Internal bond rotation in substituted methyl radicals, H2B-CH2, H3C-CH2, H2N--CH2, and HO-CH2: Hardness profiles

      JOURNAL OF PHYSICAL CHEMISTRY A
    5. Polasek, M; Turecek, F
      Nitromethyl radical, cation, and anion. A neutralization and electron photodetachment-reionization mass spectrometric and ab initio computational study of [C,H-2,N,O-2] isomers

      JOURNAL OF PHYSICAL CHEMISTRY A
    6. Kubelka, J; Keiderling, TA
      Ab initio calculation of amide carbonyl stretch vibrational frequencies insolution with modified basis sets. 1. N-methyl acetamide

      JOURNAL OF PHYSICAL CHEMISTRY A
    7. Gonzalez-Lafont, A; Lluch, JM; Espinosa-Garcia-, J
      Variational transition state calculations of the CH2F2+OH hydrogen abstraction reaction

      JOURNAL OF PHYSICAL CHEMISTRY A
    8. Byrd, EFC; Sherrill, CD; Head-Gordon, M
      The theoretical prediction of molecular radical species: a systematic study of equilibrium geometries and harmonic vibrational frequencies

      JOURNAL OF PHYSICAL CHEMISTRY A
    9. Song, J; Khait, YG; Hoffmann, MR
      Fluorofluoroxydioxirane and other CF2O3 isomers

      JOURNAL OF PHYSICAL CHEMISTRY A
    10. Turecek, F; Wolken, JK
      Energetics of uracil cation radical and anion radical ion-molecule reactions in the gas phase

      JOURNAL OF PHYSICAL CHEMISTRY A
    11. Syrstad, EA; Vivekananda, S; Turecek, F
      Direct observation of a hydrogen atom adduct to C-5 in uracil. A neutralization-reionization mass spectrometric and ab initio study

      JOURNAL OF PHYSICAL CHEMISTRY A
    12. Wolken, JK; Turecek, F
      Direct observation of a hydrogen atom adduct to 0-4 in uracil energetics and kinetics of uracil radicals

      JOURNAL OF PHYSICAL CHEMISTRY A
    13. Borisov, YA; Arcia, EE; Mielke, SL; Garrett, BC; Dunning, TH
      A systematic study of the reactions of OH- with chlorinated methanes. 1. Benchmark studies of the gas-phase reactions

      JOURNAL OF PHYSICAL CHEMISTRY A
    14. Mantz, YA; Geiger, FM; Molina, LT; Trout, BL
      First-principles theoretical study of molecular HCl adsorption on a hexagonal ice (0001) surface

      JOURNAL OF PHYSICAL CHEMISTRY A
    15. Fast, PL; Schultz, NE; Truhlar, DG
      Multi-coefficient correlation method: Comparison of specific-range reaction parameters to general parameters for CnHxOy compounds

      JOURNAL OF PHYSICAL CHEMISTRY A
    16. Dubnikova, F; Lifshitz, A
      Isomerization of indole. Quantum chemical calculations and kinetic modeling

      JOURNAL OF PHYSICAL CHEMISTRY A
    17. Ngugen, TL; Mebel, AM; Kaiser, RI
      A theoretical investigation of the triplet carbon atom C(P-3) plus vinyl radical C2H3((2)A ') reaction and thermochemistry of C3Hn (n=1-4) species

      JOURNAL OF PHYSICAL CHEMISTRY A
    18. Le, TN; Lee, HY; Mebel, AM; Kaiser, RI
      Ab initio MO study of the triplet C3H4 potential energy surface and the reaction of C(P-3(j)) with ethylene, C2H4

      JOURNAL OF PHYSICAL CHEMISTRY A
    19. Karpfen, A
      Charge-transfer complexes between the amines (CH3)(n)NH3-n (n=0-3) and theClF molecule: An ab initio and density functional study on the intermolecular interaction

      JOURNAL OF PHYSICAL CHEMISTRY A
    20. Barckholtz, C; Barckholtz, TA; Hadad, CM
      A mechanistic study of the reactions of H, O ((3)p), and OH with monocyclic aromatic hydrocarbons by density functional theory

      JOURNAL OF PHYSICAL CHEMISTRY A
    21. Ahlberg, P; Karlsson, A; Goeppert, A; Lill, SON; Diner, P; Sommer, J
      Solvated CH5+ in liquid superacid

      CHEMISTRY-A EUROPEAN JOURNAL
    22. Solling, TI; Radom, L
      A G2 study of SH+ exchange reactions involving lone-pair donors and unsaturated hydrocarbons

      CHEMISTRY-A EUROPEAN JOURNAL
    23. Notario, R; Castano, O; Andres, JL; Elguero, J; Maier, G; Hermann, C
      An experimental and theoretical study of the basicity of tetra-tert-butyltetrahedrane

      CHEMISTRY-A EUROPEAN JOURNAL
    24. Olivella, S; Lopez, N
      Thermal rearrangements of 2-vinylcyclopropylidene to cyclopentadiene and vinylallene: A theoretical investigation

      CHEMISTRY-A EUROPEAN JOURNAL
    25. Dubnikova, F; Lifshitz, A
      Molecular hydrogen elimination from 2,5-dihydrofuran, 2,3-dihydrofuran, and 2-methyl-2,5-dihydrofuran: Quantum chemical and kinetics calculations

      INTERNATIONAL JOURNAL OF CHEMICAL KINETICS
    26. Poater, J; Duran, M; Sola, M
      Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    27. Grandinetti, F; Vinciguerra, V
      Complexes of lithium cation with nitrogen trifluoride: a computational investigation on the structure and stability of Li+-(NF3) isomers

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    28. Manaa, AR
      A comparative study of cubic B4N4 and C-8

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    29. Jursic, BS
      Highlevel ab initio and hybrid density functional theory study of the energy profile for the (CO)-C-1+(CO+)-C-2 reaction

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    30. Piqueras, MC; Crespo, R; Nebot-Gil, I; Tomas, F
      Thermochemical analysis of the OH+C2H4 -> C2H4OH reaction using accurate theoretical methods

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    31. Sauers, RR; Harris, JS
      A computational study of tetrahedrene: Strained alkene or dicarbene?

      JOURNAL OF ORGANIC CHEMISTRY
    32. Gora, RW; Roszak, S; Leszczynski, J
      The molecular structures and nature of interactions in CH3+Arn(n=1-8) complexes

      JOURNAL OF CHEMICAL PHYSICS
    33. Solling, TI; Smith, DM; Radom, L; Freitag, MA; Gordon, MS
      Towards multireference equivalents of the G2 and G3 methods

      JOURNAL OF CHEMICAL PHYSICS
    34. Masgrau, L; Gonzalez-Lafont, A; Lluch, JM
      The reactions CHnD4-n+OH -> P and CH4+OD -> CH3+HOD as a test of current direct dynamics multicoefficient methods to determine variational transitionstate rate constants. II

      JOURNAL OF CHEMICAL PHYSICS
    35. Shu, J; Lin, JJ; Wang, CC; Lee, YT; Yang, XM; Nguyen, TL; Mebel, AM
      O(D-1) reaction with cyclopropane: Evidence of O atom insertion into the C-C bond

      JOURNAL OF CHEMICAL PHYSICS
    36. Hoffman, GJ; Colletto, M
      An ab initio study of some noble gas monohalides

      JOURNAL OF CHEMICAL PHYSICS
    37. Nguyen, TL; Mebel, AM; Lin, SH
      The role of the ground and excited potential energy surfaces in the O(D-1 and P-3)+SiH4 reactions: A theoretical study

      JOURNAL OF CHEMICAL PHYSICS
    38. Cohen, RD; Sherrill, CD
      The performance of density functional theory for equilibrium molecular properties of symmetry breaking molecules

      JOURNAL OF CHEMICAL PHYSICS
    39. Curtiss, LA; Redfern, PC; Raghavachari, K; Pople, JA
      Gaussian-3X (G3X) theory: Use of improved geometries, zero-point energies,and Hartree-Fock basis sets

      JOURNAL OF CHEMICAL PHYSICS
    40. Avramopoulos, A; Ingamells, VE; Papadopoulos, MG; Sadlej, AJ
      Vibrational corrections to electric properties of relativistic molecules: The coinage metal hydrides

      JOURNAL OF CHEMICAL PHYSICS
    41. Havlas, Z; Bock, H
      Enhanced long-range Si center dot center dot center dot N interactions in organosilicon cations. A theoretical study

      COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS
    42. Jalbout, AF
      Vibrational analysis and ionization potentials of XCH3 (X = Be, Mg, Ca) calculated by hybrid density functional theory and high order ab initio methods

      CHEMICAL PHYSICS LETTERS
    43. Clark, J; Konopka, M; Zhang, LM; Grant, ER
      The A(1)Pi-X-1 Sigma(+) (2,0) transition in (BH)-B-11 and (BH)-B-10 observed by (1+2)-photon resonance-enhanced multiphoton ionization spectroscopy

      CHEMICAL PHYSICS LETTERS
    44. Jaszewski, AR; Jezierska, J
      An ab initio approach to the structure and EPR parameters of formaldiminoxy radical

      CHEMICAL PHYSICS LETTERS
    45. Callam, CS; Singer, SJ; Lowary, TL; Hadad, CM
      Computational analysis of the potential energy surfaces of glycerol in thegas and aqueous phases: Effects of level of theory, basis set, and solvation on strongly intramolecularly hydrogen-bonded systems

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    46. Houseknecht, JB; McCarren, PR; Lowary, TL; Hadad, CM
      Conformational studies of methyl 3-O-methyl-alpha-D-arabinofuranoside: An approach for studying the conformation of furanose rings

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    47. Alconcel, LS; Deyerl, HJ; DeClue, M; Continetti, RE
      Dissociation dynamics and stability of cyclic alkoxy radicals and alkoxideanions

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    48. Hu, WP; Huang, CH
      The intrinsic stability of the noble gas-coordinated transition-metal complex ions

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    49. Bharatam, PV; Moudgil, R; Kaur, D
      Se-N interactions in selenohydroxylamine: a theoretical study

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    50. 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
    51. Somnitz, H; Zellner, R
      Theoretical studies of unimolecular reactions of C-2-C-5 alkoxy radicals. Part I. Ab initio molecular orbital calculations

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    52. Hou, H; Wang, BS; Gu, YS
      Theoretical study of the reaction of CH3C((X)over-tilde (2)A '', (a)over-tilde (4)A(2)) with N-2

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    53. Guerra, M
      Overestimation of the stability of the pi-delocalized versus the sigma-localized configuration in radicals by current density functionals: the case of vinylacyl radicals

      THEORETICAL CHEMISTRY ACCOUNTS
    54. Bouchoux, G; Gaudin, B; Leblanc, D; Yanez, M; Mo, O
      Is ionized cyclopropylamine cyclic?

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    55. Polasek, M; Sadilek, M; Turecek, F
      High-energy [C,H-3,N,O] cation radicals and molecules

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    56. Chalk, AJ; Mayer, PM; Radom, L
      Rearrangement and fragmentation pathways of [C(3)H(7)Z](+) ions (Z = NH and S): are ion-neutral complexes important?

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    57. Kukui, A; Bossoutrot, V; Laverdet, G; Le Bras, G
      Mechanism of the reaction of CH3SO with NO2 in relation to atmospheric oxidation of dimethyl sulfide: Experimental and theoretical study

      JOURNAL OF PHYSICAL CHEMISTRY A
    58. Mebel, AM; Hwang, DY
      Theoretical study on the reaction mechanism of nickel atoms with carbon dioxide

      JOURNAL OF PHYSICAL CHEMISTRY A
    59. Chen, CJ; Bozzelli, JW
      Thermochemical property, pathway and kinetic analysis on the reactions of allylic isobutenyl radical with O-2: an elementary reaction mechanism for isobutene oxidation

      JOURNAL OF PHYSICAL CHEMISTRY A
    60. Zhu, L; Chen, CJ; Bozzelli, JW
      Structures, rotational barriers, and thermodynamic properties of C-2 vinyland chlorovinyl alcohols and additivity groups

      JOURNAL OF PHYSICAL CHEMISTRY A
    61. Chuang, YY; Coitino, EL; Truhlar, DG
      How should we calculate transition state geometries for radical reactions?The effect of spin contamination on the prediction of geometries for open-shell saddle points

      JOURNAL OF PHYSICAL CHEMISTRY A
    62. Nagy, PI; Noszal, B
      Theoretical study of the tautomeric/conformational equilibrium of asparticacid zwitterions in aqueous solution

      JOURNAL OF PHYSICAL CHEMISTRY A
    63. Karpfen, A
      Charge-transfer complexes between NH3 and the halogens F-2, ClF, and Cl-2:An ab initio study on the intermolecular interaction

      JOURNAL OF PHYSICAL CHEMISTRY A
    64. Rappe, AK; Bernstein, ER
      Ab initio calculation of nonbonded interactions: Are we there yet?

      JOURNAL OF PHYSICAL CHEMISTRY A
    65. Dubnikova, F; Lifshitz, A
      Isomerization of propylene oxide. Quantum chemical calculations and kinetic modeling

      JOURNAL OF PHYSICAL CHEMISTRY A
    66. Louis, F; Gonzalez, CA; Huie, RE; Kurylo, MJ
      An ab initio study of the kinetics of the reactions of halomethanes with the hydroxyl radical. 1. CH2Br2

      JOURNAL OF PHYSICAL CHEMISTRY A
    67. Turecek, F
      Proton affinity of peroxyacetyl nitrate. A computational study of topical proton affinities

      JOURNAL OF MASS SPECTROMETRY
    68. Curtiss, LA; Redfern, PC; Frurip, DJ
      Theoretical methods for computing enthalpies of formation of gaseous compounds

      REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 15
    69. Crawford, TD; Schaefer, HF
      An introduction to coupled cluster theory for computational chemists

      REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 14
    70. O'Hair, RAJ; Broughton, PS; Styles, ML; Frink, BT; Hadad, CM
      The fragmentation pathways of protonated glycine: A computational study

      JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
    71. Wolken, JK; Turecek, F
      Proton affinity of uracil. A computational study of protonation sites

      JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
    72. Cross, JB; Schlegel, HB
      Molecular orbital studies of titanium nitride chemical vapor deposition: Gas phase complex formation, ligand exchange, and elimination reactions

      CHEMISTRY OF MATERIALS
    73. Hwang, DY; Mebel, AM
      Ab initio study of spin-forbidden unimolecular decomposition of carbon dioxide

      CHEMICAL PHYSICS
    74. Galland, N; Hannachi, Y; Lanzisera, DV; Andrews, L
      Theoretical study of structures, energetics and vibrational properties of BC2H5 species

      CHEMICAL PHYSICS
    75. Hou, H; Wang, BS; Gu, YS
      The attractive quartet potential energy surface for the CH3C(a (4)A(2)) + CO reaction

      CHEMICAL PHYSICS
    76. 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
    77. Jursic, BS
      Theoretical study of structural properties, infrared spectra, and energetic properties of C4H4 isomers

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    78. Jursic, BS
      Determining the stability of three-carbon carbocations and carbanions through computing ionization energies, electron affinities and frontier molecular orbital energy gaps for corresponding radicals, cations and anions

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    79. Jursic, BS
      Complete basis set ab initio computational study of triplet oxygen atom reaction with ethane

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    80. Domard, M; Peters, D; Hariri, MA; Pautet, F; Fillion, H; Chermette, H
      A computational approach of the selective free-radical bromination of 4,5-dimethyl-thiazole with N-bromosuccinimide

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    81. Jursic, BS
      Computing transition state structure and estimating reaction barriers withcomplete basis set ab initio method

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    82. Jursic, BS
      Complete basis set and gaussian computational study of dissociative recombination process of the cyanogen ion (CN+)

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    83. Jursic, BS
      Theoretical investigation of structures and energies of the protonated methane radical cation and ethane

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    84. Jursic, BS
      Complete basis set and gaussian ab initio exploration of singlet and triplet potential energy surface for molecular systems built from one hydrogen, oxygen and nitrogen atoms

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    85. Stanton, JF; Gauss, J
      Analytic second derivatives in high-order many-body perturbation and coupled-cluster theories: computational considerations and applications

      INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY
    86. Muck-Lichtenfeld, C
      Theoretical prediction of the stability and intramolecular rearrangement reactions of heteroanalogues of cyclopropylcarbene: 2-oxiranyl-, 2-aziridinyl-, and 1-aziridinylcarbene

      JOURNAL OF ORGANIC CHEMISTRY
    87. Geise, CM; Hadad, CM
      Computational study of the electronic structure of substituted phenylcarbene in the gas phase

      JOURNAL OF ORGANIC CHEMISTRY
    88. Notario, R; Castano, O; Gomperts, R; Frutos, LM; Palmeiro, R
      Organic thermochemistry at high ab initio levels. 3. A G3 study of cyclic saturated and unsaturated hydrocarbons (including aromatics)

      JOURNAL OF ORGANIC CHEMISTRY
    89. Stracener, LL; Halter, RJ; McMahon, RJ; Castro, C; Karney, WL
      Singlet-triplet energy separation of cyclobutylidene

      JOURNAL OF ORGANIC CHEMISTRY
    90. Schutz, M
      Low-order scaling local electron correlation methods. III. Linear scaling local perturbative triples correction (T)

      JOURNAL OF CHEMICAL PHYSICS
    91. Hu, ZM; Boyd, RJ
      An assessment of theoretical methods for the study of transition metal carbonyl complexes: [Cl2Rh(CO)(2)](-) and [Cl2Rh(CO)](-) as case studies

      JOURNAL OF CHEMICAL PHYSICS
    92. Zhang, SW; Truong, TN
      Direct ab initio dynamics studies of N+H-2 <-> NH+H reaction

      JOURNAL OF CHEMICAL PHYSICS
    93. Kaplan, IG; Roszak, S; Leszczynski, J
      Nature of binding in the alkaline-earth clusters: Be-3, Mg-3, and Ca-3

      JOURNAL OF CHEMICAL PHYSICS
    94. Antoniotti, P; Operti, L; Rabezzana, R; Tonachini, G; Vaglio, GA
      Gas phase ion chemistry and ab initio theoretical study of phosphine. III.Reactions of PH2+ and PH3+ with PH3

      JOURNAL OF CHEMICAL PHYSICS
    95. Moc, J; Fedorov, DG; Gordon, MS
      A theoretical study of the reaction of Ti+ with ethane

      JOURNAL OF CHEMICAL PHYSICS
    96. Curtiss, LA; Raghavachari, K; Redfern, PC; Pople, JA
      Assessment of Gaussian-3 and density functional theories for a larger experimental test set

      JOURNAL OF CHEMICAL PHYSICS
    97. Petrie, S
      Do branched structures exist for cyanide-containing magnesium compounds? Computational studies on a range of mixed-ligand compounds XMg(CN) (X = F, Cl, OH, SH, NH2, CH3, CN)

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    98. Czerw, M; Goldman, AS; Krogh-Jespersen, K
      Addition of ammonia to AlH3 and BH3. Why does only aluminum form 2 : 1 adducts?

      INORGANIC CHEMISTRY
    99. Turecek, F
      Franck-Condon dominated chemistry. Formation and dissociations of the dimethylhydroxysulfuranyl radical

      COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS
    100. Cheng, MJ; Hu, CH
      A computational study on the stability of diaminocarbenes

      CHEMICAL PHYSICS LETTERS


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Documento generato il 20/01/21 alle ore 08:25:46