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La ricerca find articoli where soggetti phrase all words 'MOLLER-PLESSET' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 333 riferimenti
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    1. Kaminski, GA; Friesner, RA; Tirado-Rives, J; Jorgensen, WL
      Evaluation and reparametrization of the OPLS-AA force field for proteins via comparison with accurate quantum chemical calculations on peptides

      JOURNAL OF PHYSICAL CHEMISTRY B
    2. Rauhut, G; Werner, HJ
      Analytical energy gradients for local coupled-cluster methods

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    3. Schreiber, M; Buss, V; Fulscher, MP
      The electronic spectra of symmetric cyanine dyes: A CASPT2 study

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    4. Fischer, H; Radom, L
      Factors controlling the addition of carbon-centered radicals to alkenes-anexperimental and theoretical perspective

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    5. Wind, P; Helgaker, T; Klopper, W
      Efficient evaluation of one-center three-electron Gaussian integrals

      THEORETICAL CHEMISTRY ACCOUNTS
    6. Tellez, CA; Hollauer, E; Mondragon, MA; Castano, VM
      Fourier transform infrared and Raman spectra, vibrational assignment and ab initio calculations of terephthalic acid and related compounds

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    7. Richter, H; Mazyar, OA; Sumathi, R; Green, WH; Howard, JB; Bozzelli, JW
      Detailed kinetic study of the growth of small polycyclic aromatic hydrocarbons. 1. 1-naphthyl plus ethyne

      JOURNAL OF PHYSICAL CHEMISTRY A
    8. 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
    9. Polasek, M; Turecek, F; Gerbaux, P; Flammang, R
      Nitrobenzene isomers

      JOURNAL OF PHYSICAL CHEMISTRY A
    10. Tossell, JA
      Calculation of the structures, stabilities, and properties of mercury sulfide species in aqueous solution

      JOURNAL OF PHYSICAL CHEMISTRY A
    11. Curtius, J; Froyd, KD; Lovejoy, ER
      Cluster ion thermal decomposition (I): Experimental kinetics study and ab initio calculations for HSO4-(H2SO4)(x)(HNO3)(y)

      JOURNAL OF PHYSICAL CHEMISTRY A
    12. Li, ZH; Fan, KN; Wong, MW
      Stereochemistry of radical halogenation reactions. An ab initio molecular orbital study

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

      JOURNAL OF PHYSICAL CHEMISTRY A
    14. Hwang, DY; Mebel, AM
      Conversion of CO to formaldehyde catalyzed by BeO: A theoretical study

      JOURNAL OF PHYSICAL CHEMISTRY A
    15. 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
    16. Vivekananda, S; Wolken, JK; Turecek, F
      Hydroxyl radical adducts to pyridine. The generation and properties of theelusive N-hydroxypyridyl radical

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

      JOURNAL OF PHYSICAL CHEMISTRY A
    18. 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
    19. 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
    20. Koseki, S; Fedorov, DG; Schmidt, MW; Gordon, MS
      Spin-orbit splittings in the third-row transition elements: Comparison of effective nuclear charge and full Breit-Pauli calculations

      JOURNAL OF PHYSICAL CHEMISTRY A
    21. Chiu, SW; Li, WK
      A Gaussian-2 ab initio study of the [C2H5S](-) potential energy surface: I. Structures and energetics of [C2H5S](-) anions and fragmentation pathwaysof the thioethoxide anion

      JOURNAL OF PHYSICAL CHEMISTRY A
    22. Boyd, SL; Boyd, RJ
      Addition vs abstraction reactions of the methyl radical with nitrones, alkenes, aldehydes, and imines

      JOURNAL OF PHYSICAL CHEMISTRY A
    23. Ihee, H; Kua, J; Goddard, WA; Zewail, AH
      CF2XCF2X and CF2XCF2 center dot radicals (X = Cl, Br, I): Ab initio and DFT studies and comparison with experiments

      JOURNAL OF PHYSICAL CHEMISTRY A
    24. Kraka, E; He, Y; Cremer, D
      Quantum chemical descriptions of FOOF: The unsolved problem of predicting its equilibrium geometry

      JOURNAL OF PHYSICAL CHEMISTRY A
    25. Kobko, N; Dannenberg, JJ
      Effect of basis set superposition error (BSSE) upon ab initio calculationsof organic transition states

      JOURNAL OF PHYSICAL CHEMISTRY A
    26. Sekusak, S; Sabljic, A
      Direct dynamic studies on tropospheric reactivity of fluorinated ethanes: Scope and limitations of the general reaction parameter method

      JOURNAL OF PHYSICAL CHEMISTRY A
    27. Swihart, MT; Catoire, L
      Reactions in the Al-H-Cl system studied by ab initio molecular orbital anddensity functional methods

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

      CHEMISTRY-A EUROPEAN JOURNAL
    29. 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
    30. Krokidis, X; Moriarty, NW; Lester, WA; Frenklach, M
      A quantum Monte Carlo study of energy differences in C4H3 and C4H5 isomers

      INTERNATIONAL JOURNAL OF CHEMICAL KINETICS
    31. Lopez-Tocon, I; Otero, JC; Becucci, M; Pietraperzia, G; Castellucci, E; Brechignac, P
      Potential coupling of intramolecular to intermolecular modes: an ab initiostudy of the amino inversion and van der Waals motions in the aniline-argon complex

      CHEMICAL PHYSICS
    32. Latajka, Z; Ratajczak, H
      Quantum chemical studies of Cl- ...HNO complex in the singlet and triplet electronic states

      BULLETIN OF THE POLISH ACADEMY OF SCIENCES-CHEMISTRY
    33. Chaudhuri, RK; Freed, KF; Abrash, SA; Potts, DM
      A critical comparison of theoretical and experimental electronic spectrum and potential energy curves of HF molecule and its positive and negative ions

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    34. 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
    35. Engels, B; Hanrath, M; Lennartz, C
      Individually selecting multi-reference CI and its application to biradicalic cyclizations

      COMPUTERS & CHEMISTRY
    36. Cremer, D
      Density functional theory: coverage of dynamic and non-dynamic electron correlation effects

      MOLECULAR PHYSICS
    37. Cremer, D; Kraka, E; He, Y
      Exact geometries from quantum chemical calculations

      JOURNAL OF MOLECULAR STRUCTURE
    38. Sala, O; Goncalves, NS; Noda, LK
      Vibrational analysis of nicotinic acid species based on ab initio molecular orbital calculations

      JOURNAL OF MOLECULAR STRUCTURE
    39. Potts, DM; Taylor, CM; Chaudhuri, RK; Freed, KF
      The improved virtual orbital-complete active space configuration interaction method, a "packageable" efficient ab initio many-body method for describing electronically excited states

      JOURNAL OF CHEMICAL PHYSICS
    40. Nakano, H; Nakatani, J; Hirao, K
      Second-order quasi-degenerate perturbation theory with quasi-complete active space self-consistent field reference functions

      JOURNAL OF CHEMICAL PHYSICS
    41. Crawford, TD; Kraka, E; Stanton, JF; Cremer, D
      Problematic p-benzyne: Orbital instabilities, biradical character, and broken symmetry

      JOURNAL OF CHEMICAL PHYSICS
    42. Angeli, C; Cimiraglia, R; Evangelisti, S; Leininger, T; Malrieu, JP
      Introduction of n-electron valence states for multireference perturbation theory

      JOURNAL OF CHEMICAL PHYSICS
    43. Schutz, M; Werner, HJ
      Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD)

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

      JOURNAL OF CHEMICAL PHYSICS
    45. 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
    46. Gross, A; Mikkelsen, KV; Stockwell, WR
      A phase-space method for arbitrary bimolecular gas-phase reactions: Application to the CH3CHO+HOand CH3OOH+HOreactions

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    47. Soscun, H; Castellano, O; Hernandez, J; Hinchliffe, A
      Acidity of the Bronsted acid sites of zeolites

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    48. Turecek, F
      Are there two different geometric isomers of the O=C=N=C=O cation?

      COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS
    49. Reid, DL; Warkentin, J
      Homolysis of allyloxy(hydroxy)carbene. A density functional theory and ab initio study

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    50. Bharatam, PV; Moudgil, R; Kaur, D
      Se-N interactions in selenohydroxylamine: 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. Smith, BJ
      Calculation of aqueous proton dissociation constants of quinoline and hydroxyquinolines: A comparison of solvation models

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    53. Viskolcz, B; Berces, T
      Enthalpy of formation of selected carbonyl radicals from theory and comparison with experiment

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    54. Hippler, H; Viskolcz, B
      Addition complex formation vs. direct abstraction in the OH+C2H4 reaction

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    55. Gauss, J; Werner, HJ
      NMR chemical shift calculations within local correlation methods: the GIAO-LMP2 approach

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    56. He, Y; Cremer, D
      Analysis of fourth-order Moller-Plesset limit energies: the importance of three-electron correlation effects

      THEORETICAL CHEMISTRY ACCOUNTS
    57. Alagona, G; Germano, G; Ghio, C
      Theoretical study of the stability of myrsinone in vacuo and in solution

      THEORETICAL CHEMISTRY ACCOUNTS
    58. Langlet, J; Berges, J; Caillet, J; Kozelka, J
      Hydration of platinum(II) complexes: a molecular mechanics study using atom-based force-field parameters

      THEORETICAL CHEMISTRY ACCOUNTS
    59. Berthier, G; Savinelli, R; Pullman, A
      Cation pi interaction between acetylcholine and the benzene ring

      THEORETICAL CHEMISTRY ACCOUNTS
    60. Tamm, T; Pyykko, P
      Structure and stability of gold-substituted diborane, boranes, and borohydride ions

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

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    62. Bouchoux, G; Choret, N; Flammang, R
      Dehydration of ionized propanol in the gas phase

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    63. 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
    64. Hernandez-Trujillo, J; Bader, RFW
      Properties of atoms in molecules: Atoms forming molecules

      JOURNAL OF PHYSICAL CHEMISTRY A
    65. 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
    66. Gindulyte, A; Massa, L; Banks, BA; Rutledge, SK
      Can hydrocarbon chains be disrupted by fast O(3P) atoms?

      JOURNAL OF PHYSICAL CHEMISTRY A
    67. Topol, IA; Tawa, GJ; Caldwell, RA; Eissenstat, MA; Burt, SK
      Acidity of organic molecules in the gas phase and in aqueous solvent

      JOURNAL OF PHYSICAL CHEMISTRY A
    68. Rogers, DW; McLafferty, FJ
      G3(MP2) calculations of enthalpies of hydrogenation, isomerization, and formation of bi- and tricyclic C-8 and C-10 hydrocarbons. The bicyclo[3.3.0]octenes and triquinacenes

      JOURNAL OF PHYSICAL CHEMISTRY A
    69. Oiestad, EL; Harvey, JN; Uggerud, E
      Unimolecular reactions of protonated hydrogen peroxide: A quantum chemicalsurvey

      JOURNAL OF PHYSICAL CHEMISTRY A
    70. Bouchoux, G; Nguyen, MT; Salpin, JY
      Condensation reactions between 1,3-butadiene radical cation and acetylene in the gas phase

      JOURNAL OF PHYSICAL CHEMISTRY A
    71. Duan, G; Smith, VH; Weaver, DF
      Characterization of aromatic-amide(side- chain) interactions in proteins through systematic ab initio calculations and data mining analyses

      JOURNAL OF PHYSICAL CHEMISTRY A
    72. He, Z; Martin, CH; Birge, R; Freed, KF
      Theoretical studies on excited states of a phenolate anion in the environment of photoactive yellow protein

      JOURNAL OF PHYSICAL CHEMISTRY A
    73. Silva, CO; da Silva, EC; Nascimento, MAC
      Ab initio calculations of absolute pK(a) values in aqueous solution II. Aliphatic alcohols, thiols, and halogenated carboxylic acids

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

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

      REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 15
    76. Polasek, M; Turecek, F
      Protonation sites in methyl nitrate and the formation of transient CH4NO3 radicals. A neutralization-reionization mass spectrometric and computational study

      JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
    77. Wang, YB; Gan, ZT; Su, KH; Wen, ZY
      Configuration-based multi-reference second order perturbation theory

      SCIENCE IN CHINA SERIES B-CHEMISTRY
    78. 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
    79. Sponer, J; Berger, I; Spackova, N; Leszczynski, J; Hobza, P
      Aromatic base stacking in DNA: From ab initio calculations to molecular dynamics simulations

      JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
    80. Hwang, DY; Mebel, AM
      Ab initio study of spin-forbidden unimolecular decomposition of carbon dioxide

      CHEMICAL PHYSICS
    81. Maksic, ZB; Kovacevic, B; Lesar, A
      Protonation of archetypal aromatic and antiaromatic systems - G2 studies of benzene and cyclobutadiene

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

      CHEMICAL PHYSICS
    83. Bharatam, PV; Uppal, P; Kaur, A; Kaur, D
      Theoretical investigation on the conformational preferences of sulfinimines

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    84. Baeck, KK; Jeon, SI
      The analytic gradient with a reduced molecular orbital space for the equation-of-motion coupled-cluster theory: Systematic study of the magnitudes and trends in simple molecules

      BULLETIN OF THE KOREAN CHEMICAL SOCIETY
    85. Wells, MC; Lucchese, RR
      Computing the superexchange electronic factor of electron transfer theory using a grid-based numerical method

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    86. Bernholdt, DE
      Scalability of correlated electronic structure calculations on parallel computers: A case study of the RI-MP2 method

      PARALLEL COMPUTING
    87. Spassova, M; Kolev, T; Kanev, I; Jacquemin, D; Champagne, B
      Structure and nonlinear electrical properties of squaric acid derivatives:a theoretical study of the conformation and deprotonation effects

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    88. Lewars, E
      Pyramidane 2. Further computational studies: potential energy surface, basicity and acidity, electron-withdrawing and electron-donating power, ionization energy and electron affinity, heat of formation and strain energy, andNMR chemical shifts

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    89. Fitzpatrick, NJ; Deignan, JP
      An ab initio study of the interaction of alkali metals with the HCN/HNC system

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    90. Buam, DML; Lyngdoh, RHD
      Self-associative base-pairing in some nitrogen heterocycles: a PM3 SCF-MO study

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    91. Reinhardt, S; Gastreich, M; Marian, CM
      Simulation of the solid state vibrational spectra of aminodichloroborane and ammonia boron trichloride

      ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
    92. He, Y; Grafenstein, J; Kraka, E; Cremer, D
      What correlation effects are covered by density functional theory?

      MOLECULAR PHYSICS
    93. 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
    94. Shustov, GV; Rauk, A
      Cheletropic decomposition of cyclic nitrosoamines revisited: The nature ofthe transition states and a critical role of the ring strain

      JOURNAL OF ORGANIC CHEMISTRY
    95. Rogers, DW
      G3(MP2) calculation of the enthalpies of formation, isomerization and hydrogenation of cubane and cyclooctatetraene

      JOURNAL OF MOLECULAR STRUCTURE
    96. Govender, MG; Ford, TA
      The infrared spectrum of matrix-isolated methane - rotation or dimerization?

      JOURNAL OF MOLECULAR STRUCTURE
    97. Schutz, M
      Low-order scaling local electron correlation methods. III. Linear scaling local perturbative triples correction (T)

      JOURNAL OF CHEMICAL PHYSICS
    98. Baldridge, KK; Jonas, V
      Implementation and refinement of the modified-conductorlike screening quantum mechanical solvation model at the MP2 level

      JOURNAL OF CHEMICAL PHYSICS
    99. Bomont, JM; Bretonnet, JL; Pfleiderer, T; Bertagnolli, H
      Structural and thermodynamic description of supercritical argon with ab initio potentials

      JOURNAL OF CHEMICAL PHYSICS
    100. Salvador, P; Simon, S; Duran, M; Dannenberg, JJ
      C-H center dot center dot center dot O H-bonded complexes: How does basis set superposition error change their potential-energy surfaces?

      JOURNAL OF CHEMICAL PHYSICS


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Documento generato il 25/01/21 alle ore 13:20:05