Catalogo Articoli (Spogli Riviste)

HELP
ATTENZIONE: attualmente gli articoli Current Contents (fonte ISI) a partire dall'anno 2002 sono consultabili sulla Risorsa On-Line

Le informazioni sugli articoli di fonte ISI sono coperte da copyright

La ricerca find articoli where soggetti phrase all words 'HARTREE-FOCK' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 2344 riferimenti
Si mostrano 100 riferimenti a partire da 1
Selezionare un intervallo

Per ulteriori informazioni selezionare i riferimenti di interesse.

    1. Sherer, EC; Bono, SJ; Shields, GC
      Further quantum mechanical evidence that difluorotoluene does not hydrogenbond

      JOURNAL OF PHYSICAL CHEMISTRY B
    2. Kabelac, M; Hobza, P
      Potential energy and free energy surfaces of all ten canonical and methylated nucleic acid base pairs: Molecular dynamics and quantum chemical ab initio studies

      JOURNAL OF PHYSICAL CHEMISTRY B
    3. Chatterjee, A; Hayashi, H; Iwasaki, T
      First principle study to correlate location and activity of ruthenium oxide incorporated in alkali-metal hexatitanates

      JOURNAL OF PHYSICAL CHEMISTRY B
    4. Gwaltney, SR; Head-Gordon, M
      Calculating the equilibrium structure of the BNB molecule: Real vs. artifactual symmetry breaking

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    5. Auer, AA; Gauss, J
      Equilibrium structure and fundamental frequencies of allene

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    6. Ivanov, MV; Schmelcher, P
      The beryllium atom and beryllium positive ion in strong magnetic fields

      EUROPEAN PHYSICAL JOURNAL D
    7. Schiller, E; Muther, H
      Correlations and the Dirac structure of the nucleon self-energy

      EUROPEAN PHYSICAL JOURNAL A
    8. Straka, M; Dyall, KG; Pyykko, P
      Ab initio study of bonding trends for f(0) actinide oxyfluoride species

      THEORETICAL CHEMISTRY ACCOUNTS
    9. Ricca, A; Bauschlicher, CW
      A correlation-consistent basis set for Fe

      THEORETICAL CHEMISTRY ACCOUNTS
    10. He, Y; He, Z; Cremer, D
      Comparison of CCSDT-n methods with coupled-cluster theory with single and double excitations and coupled-cluster theory with single, double, and triple excitations in terms of many-body perturbation theory - what is the mosteffective triple-excitation method?

      THEORETICAL CHEMISTRY ACCOUNTS
    11. Faegri, K
      Relativistic Gaussian basis sets for the elements K-Uuo

      THEORETICAL CHEMISTRY ACCOUNTS
    12. Faegri, K; Visscher, L
      Relativistic calculations on thallium hydride

      THEORETICAL CHEMISTRY ACCOUNTS
    13. Larin, AV; Vercauteren, DP
      Approximation of the Mulliken charges and dipole moments of the oxygen atoms of aluminophosphate sieves

      JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
    14. Cora, F; Catlow, CRA; Lewis, DW
      Design of microporous transition metal oxide catalysts and investigation of their synthesis conditions

      JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
    15. Burvenich, T
      New development in the theory of superheavy nuclei

      ACTA PHYSICA HUNGARICA NEW SERIES-HEAVY ION PHYSICS
    16. Solov'yov, AV
      Nuclear physics parallels in atomic cluster physics

      ACTA PHYSICA HUNGARICA NEW SERIES-HEAVY ION PHYSICS
    17. Rizopoulos, AL; Sigalas, MP
      Central metal dependence of the NO+-NO- isomerism in pentacoordinate MX(CO)(NO)(PR3)(2) complexes

      NEW JOURNAL OF CHEMISTRY
    18. Wang, F; Brunger, MJ; Larkins, FP
      Valence orbital electron momentum spectroscopy for N2O

      JOURNAL OF PHYSICAL CHEMISTRY A
    19. Castet, F; Champagne, B
      Simple scheme to evaluate crystal nonlinear susceptibilities: Semiempirical AM1 model investigation of 3-methyl-4-nitroaniline crystal

      JOURNAL OF PHYSICAL CHEMISTRY A
    20. 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
    21. Moroni, F; Famulari, A; Raimondi, M
      Ab initio study of the crystallographic solvation pattern of the cytosine-guanine base pair in DNA

      JOURNAL OF PHYSICAL CHEMISTRY A
    22. Ryjacek, F; Engkvist, O; Vacek, J; Kratochvil, M; Hobza, P
      Hoogsteen and stacked structures of the 9-methyladenine center dot center dot center dot 1-methylthymine pair are populated equally at experimental conditions: Ab initio and molecular dynamics study

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

      JOURNAL OF PHYSICAL CHEMISTRY A
    24. Ciofini, I; Adamo, C
      Intrinsic and environmental effects on the kinetic and thermodynamics of linkage isomerization in nitritopentaamminecobalt(III) complex

      JOURNAL OF PHYSICAL CHEMISTRY A
    25. 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
    26. Li, ZH; Fan, KN; Wong, MW
      Stereochemistry of radical halogenation reactions. An ab initio molecular orbital study

      JOURNAL OF PHYSICAL CHEMISTRY A
    27. Jacquemin, D; Champagne, B; Perpete, EA; Luis, JM; Kirtman, B
      Second-order ab initio Moller-Plesset study of optimum chain length for total (electronic plus vibrational) beta(-omega(sigma);omega(1),omega(2)) prototype push-pull polyene

      JOURNAL OF PHYSICAL CHEMISTRY A
    28. Vazquez, J; Gonzalez, JJL; Marquez, F; Torres, EM; Boggs, JE
      Transferability and physicochemical interpretation of canonical force fields in redundant internal coordinates: Pyridazine and 3,6-dichloropyridazine

      JOURNAL OF PHYSICAL CHEMISTRY A
    29. 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
    30. Hirokawa, S; Imasaka, T; Imasaka, T
      S-0 and S-1 states of monochlorophenols: Ab initio CASSCF MO study

      JOURNAL OF PHYSICAL CHEMISTRY A
    31. Talarico, G; Barone, V; Budzelaar, PHM; Adamo, C
      Modeling polymerization reactions at aluminum-based catalysts: Is DFT a reliable computational tool?

      JOURNAL OF PHYSICAL CHEMISTRY A
    32. Michalska, D; Zierkiewicz, W; Bienko, DC; Wojciechowski, W; Zeegers-Huyskens, T
      "Troublesome" vibrations of aromatic molecules in second-order Moller-Plesset and density functional theory calculations: Infrared spectra of phenol and phenol-OD revisited

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

      JOURNAL OF PHYSICAL CHEMISTRY A
    34. Vyboishchikov, SF; Sauer, J
      (V2O5)(n) gas-phase clusters (n=1-12) compared to V2O5 crystal: DFT calculations

      JOURNAL OF PHYSICAL CHEMISTRY A
    35. Oxgaard, J; Wiest, O
      Symmetry, radical ions, and butadienes: Exploring the limits of density functional theory

      JOURNAL OF PHYSICAL CHEMISTRY A
    36. 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
    37. Legge, FS; Nyberg, GL; Peel, JB
      DFT calculations for Cu-, Ag-, and Au-containing molecules

      JOURNAL OF PHYSICAL CHEMISTRY A
    38. Matsika, S; Pitzer, RM
      Actinyl ions in Cs2UO2Cl4

      JOURNAL OF PHYSICAL CHEMISTRY A
    39. Montoya, A; Truong, TTT; Mondragon, F; Truong, TN
      CO desorption from oxygen species on carbonaceous surface: 1. Effects of the local structure of the active site and the surface coverage

      JOURNAL OF PHYSICAL CHEMISTRY A
    40. Stephens, PJ; Devlin, FJ; Cheeseman, JR; Frisch, MJ
      Calculation of optical rotation using density functional theory

      JOURNAL OF PHYSICAL CHEMISTRY A
    41. Woodcock, HL; Wesolowski, SS; Yamaguchi, Y; Schaefer, HF
      A systematic study of the (X)over-tilde B-2(1), (A)over-bar (2)A(1), and (B)over-bar B-2(2) states of the neutral radical PH2

      JOURNAL OF PHYSICAL CHEMISTRY A
    42. Gordon, MS; Freitag, MA; Bandyopadhyay, P; Jensen, JH; Kairys, V; Stevens, WJ
      The effective fragment potential method: A QM-based MM approach to modeling environmental effects in chemistry

      JOURNAL OF PHYSICAL CHEMISTRY A
    43. Simon, S; Bertran, J; Sodupe, M
      Effect of counterpoise correction on the geometries and vibrational frequencies of hydrogen bonded systems

      JOURNAL OF PHYSICAL CHEMISTRY A
    44. Kryachko, E; Nguyen, MT; Zeegers-Huyskens, T
      Thiouracils: Acidity, basicity, and interaction with water

      JOURNAL OF PHYSICAL CHEMISTRY A
    45. Valeev, EF; Allen, WD; East, ALL; Csaszar, AG; East, ALL
      Interlocking triplet electronic states of isocyanic acid: Sources of nonadiabatic photofragmentation dynamics

      JOURNAL OF PHYSICAL CHEMISTRY A
    46. Chernyak, V; Volkov, SN; Mukamel, S
      Electronic structure-factor, density matrices, and electron energy loss spectroscopy of conjugated oligomers

      JOURNAL OF PHYSICAL CHEMISTRY A
    47. Stallcop, JR; Partridge, H; Levin, E
      Effective potential energies and transport cross sections for atom-molecule interactions of nitrogen and oxygen - art. no. 042722

      PHYSICAL REVIEW A
    48. Yu, CH; Newton, SQ; Miller, DM; Teppen, BJ; Schafer, L
      Ab initio study of the nonequivalence of adsorption of D- and L-peptides on clay mineral surfaces

      STRUCTURAL CHEMISTRY
    49. Lukes, V; Breza, M; Palszegi, T; Laurinc, V; Vrabel, I
      On the relation between conformational changes and optical properties in oligothiophenes, 2 - Linear and nonlinear optical properties

      MACROMOLECULAR THEORY AND SIMULATIONS
    50. Li, Q; Liu, XY; Wang, R; Zhu, ZH; Fu, YB; Wang, XL
      Study of analytic potential energy function and stability for PuOn+ with density functional theory

      CHINESE PHYSICS
    51. Wang, GC; Shang, ZF; Yang, ZY; Pan, XM; Cai, ZS; Zhao, XZ; Li, YW; Sun, YH; Zhong, B
      Study of the reactivity of radical-molecular addition reaction using density functional theory

      CHINESE SCIENCE BULLETIN
    52. Nicastro, M; Galamic-Mulamerovic, S; Patterson, CH
      Multipolar contributions to electron self-energies: extreme tight binding model

      JOURNAL OF PHYSICS-CONDENSED MATTER
    53. Kernavanois, N; de Reotier, PD; Yaouanc, A; Sanchez, JP; Honkimaki, V; Tschentscher, T; McCarthy, J; Vogt, O
      Orbital and spin magnetism in US - comparison with USe and UTe

      JOURNAL OF PHYSICS-CONDENSED MATTER
    54. Perottoni, CA; da Jornada, JAH
      The carbon analogues of type-I silicon clathrates

      JOURNAL OF PHYSICS-CONDENSED MATTER
    55. Koga, T
      Electron-electron coalescence and counterbalance functions in momentum space

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    56. Neerja; Tripathi, AN; Smith, VH
      Directional Compton profiles, valence orbital momentum distributions and B(r) functions for the silane molecule

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    57. Godefroid, M; Fischer, CF; Jonsson, P
      Non-relativistic variational calculations of atomic properties in Li-like ions: Li I to O VI

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    58. Pernpointner, M; Schwerdtfeger, P
      Spin-orbit effects in electric field gradients of alkali metal atoms

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    59. Valderrama, E; Mercero, JM; Ugalde, JM
      The separation of the dynamical and non-dynamical electron correlation effects

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    60. Ivanov, MV; Schmelcher, P
      The boron atom and boron positive ion in strong magnetic fields

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    61. Boronat, M; Zicovich-Wilson, CM; Viruela, P; Corma, A
      Cluster and periodic calculations of the ethene protonation reaction catalyzed by theta-1 zeolite: Influence of method, model size, and structural constraints

      CHEMISTRY-A EUROPEAN JOURNAL
    62. Schreiner, PR; Wittkopp, A; Gunchenko, PA; Yaroshinsky, AI; Peleshanko, SA; Fokin, AA
      The rearrangement of the cubane radical cation in solution

      CHEMISTRY-A EUROPEAN JOURNAL
    63. Chiavarino, B; Crestoni, ME; Fokin, AA; Fornarini, S
      The protonation of gaseous cyclopropane

      CHEMISTRY-A EUROPEAN JOURNAL
    64. Asthalter, T; Walter, M
      Visualizing covalency and multiple bonds in terms of the electronic single-particle density matrix

      ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
    65. McCarthy, IE
      Orbitals observed by electron momentum spectroscopy

      ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
    66. Schailey, R; Ray, AK
      A cluster approach to hydrogen chemisorption on the GaAs(100) surface

      COMPUTATIONAL MATERIALS SCIENCE
    67. Zavodinsky, VG; Visikovski, AV; Kuyanov, IA
      Energetics of NP and NB complexes in silicon

      COMPUTATIONAL MATERIALS SCIENCE
    68. Eglitis, RI; Kotomin, EA; Borstel, G
      Quantum chemical modelling of polarons and perovskite solid solutions

      COMPUTATIONAL MATERIALS SCIENCE
    69. Armanta, MGM; Reyes-Serrato, A
      Direct wide band gap material: a Hartree-Fock study of alpha-Be3N2

      COMPUTATIONAL MATERIALS SCIENCE
    70. Cappellini, G; Finocchi, F; Bouette-Russo, S; Noguera, C
      Ground-state properties and excitation energies of cubic SrO and MgO

      COMPUTATIONAL MATERIALS SCIENCE
    71. Bouzyk, A; Jozwiak, L; Rak, J; Blazejowska, J
      Infrared and Raman spectroscopy of 9-acridinones

      VIBRATIONAL SPECTROSCOPY
    72. Gimm, TH; Yoon, J; Choi, HY
      Bond-order driven metallic stripes in the t-U-J model

      PHYSICA C
    73. Jo, T
      Hartree-Fock study of orbital magnetic moments in 3d and 5f magnets and X-ray magnetic circular dichroism

      JOURNAL OF SYNCHROTRON RADIATION
    74. Kochur, A
      Yields of multiply charged ions in cascading decays of hollow argon and krypton with two initial vacancies in their K and/or L shells

      JOURNAL OF SYNCHROTRON RADIATION
    75. Frauendorf, S
      Symmetries of the rotating mean field

      ACTA PHYSICA POLONICA B
    76. Chatterjee, A; Mukhopadhyay, S
      Polaronic effects in quantum dots

      ACTA PHYSICA POLONICA B
    77. Hofmann, F; Keil, CM; Lenske, H
      Density dependent hadron field theory for asymmetric nuclear matter and exotic nuclei - art. no. 034314

      PHYSICAL REVIEW C
    78. Ayik, S; Abe, Y
      Stochastic one-body transport and coupling to mean-field fluctuations - art. no. 024609

      PHYSICAL REVIEW C
    79. Kvasil, J; Nazmitdinov, RG; Tsvetkov, A; Alexa, P
      Signature inversion in axially deformed Tm-160,Tm-162 - art. no. 061305

      PHYSICAL REVIEW C
    80. Tanaka, T; Nazmitdinov, RG; Iwasawa, K
      Nonaxial octupole deformations in light N = Z nuclei at high spins - art. no. 034309

      PHYSICAL REVIEW C
    81. Sakata, F; Marumori, T; Hashimoto, Y; Yan, SW
      Nonlinear dynamics of nuclear collective motion

      PROGRESS OF THEORETICAL PHYSICS SUPPLEMENT
    82. Kuriyama, A; da Providencia, J; Tsue, Y; Yamamura, M
      Time-evolution of the coherent and the squeezed states of many-body systems based on the basic idea of the boson mapping and the TDHF method

      PROGRESS OF THEORETICAL PHYSICS SUPPLEMENT
    83. Matsuo, M
      Continuum linear response in coordinate space Hartree-Fock-Bogoliubov formalism for collective excitations in drip-line nuclei

      NUCLEAR PHYSICS A
    84. Anguiano, M; Egido, JL; Robledo, LM
      Particle number projection with effective forces

      NUCLEAR PHYSICS A
    85. Uechi, H
      Self-consistent structure in a relativistic Dirac-Hartree-Fock approximation

      NUCLEAR PHYSICS A
    86. Demetriou, P; Goriely, S
      Microscopic nuclear level densities for practical applications

      NUCLEAR PHYSICS A
    87. Wu, SS; Zhang, HX; Yao, YJ
      Coupled Dyson-Schwinger equations and effects of self-consistency

      NUCLEAR PHYSICS A
    88. Ring, P; Ma, ZY; Van Giai, N; Vretenar, D; Wandelt, A; Cao, LG
      The time-dependent relativistic mean-field theory and the random phase approximation

      NUCLEAR PHYSICS A
    89. Yamagami, M; Matsuyanagi, K; Matsuo, M
      Symmetry-unrestricted Skyrme-Hartree-Fock-Bogoliubov calculations for exotic shapes in N = Z nuclei from Ge-64 to Mo-84

      NUCLEAR PHYSICS A
    90. Avrigeanu, M; Antonov, AN; Lenske, H; Stetcu, I
      Effective interactions for multistep processes

      NUCLEAR PHYSICS A
    91. Maruyama, T; Tatsumi, T
      Ferromagnetism of nuclear matter in the relativistic approach

      NUCLEAR PHYSICS A
    92. Sarriguren, P; de Guerra, EM; Escuderos, A
      Spin-isospin excitations and beta(+)/EC half-lives of medium-mass deformednuclei

      NUCLEAR PHYSICS A
    93. Sakakihara, S; Tanaka, Y
      Hartree-Fock-Bogoliubov calculation of charge radii of Sn, Ba, Yb and Pb isotopes

      NUCLEAR PHYSICS A
    94. Nishiyama, S; da Providencia, J; Ohno, O
      Resonating mean-field theoretical description of pi and sigma mesons by the Nambu-Jona-Lasinio model

      NUCLEAR PHYSICS A
    95. Tohyama, M; Umar, AS
      Dipole resonances in oxygen isotopes in time-dependent density-matrix theory

      PHYSICS LETTERS B
    96. Marcos, S; Lopez-Quelle, M; Niembro, R; Savushkin, LN; Bernardos, P
      On the sufficient conditions for the pseudospin symmetry in relativistic models

      PHYSICS LETTERS B
    97. de Siervo, A; Landers, R; Carazzolle, MF; Morais, J; Kleiman, GG
      Quasi-atomic MVV auger spectra of Pd metal: cascade processes

      JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
    98. Komatsu, T; Nishiyama, S
      Toward a unified algebraic understanding of concepts of particle and collective motions in fermion many-body systems

      JOURNAL OF PHYSICS A-MATHEMATICAL AND GENERAL
    99. Wang, ZD; Shen, SQ; Gu, RY
      Magnetic, charge and orbital orderings in manganites

      JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
    100. Itoh, M; Tsuchiya, M
      Orbital ordering in YTiO3 observed by NMR

      JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS


ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 20/10/20 alle ore 14:57:12