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La ricerca find articoli where soggetti phrase all words 'HARTREE-FOCK THEORY' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 144 riferimenti
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    1. 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
    2. 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
    3. 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
    4. Koga, T
      Electron-electron coalescence and counterbalance functions in momentum space

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    5. 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
    6. Schailey, R; Ray, AK
      A cluster approach to hydrogen chemisorption on the GaAs(100) surface

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

      COMPUTATIONAL MATERIALS SCIENCE
    8. Sakata, F; Marumori, T; Hashimoto, Y; Yan, SW
      Nonlinear dynamics of nuclear collective motion

      PROGRESS OF THEORETICAL PHYSICS SUPPLEMENT
    9. 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
    10. Sakakihara, S; Tanaka, Y
      Hartree-Fock-Bogoliubov calculation of charge radii of Sn, Ba, Yb and Pb isotopes

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

      PHYSICS LETTERS B
    12. 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
    13. Chen, BQ; Ma, ZY
      Investigation of properties of exotic nuclei in relativistic Hartree-Fock theory

      HIGH ENERGY PHYSICS AND NUCLEAR PHYSICS-CHINESE EDITION
    14. Dykstra, CE
      Intermolecular electrical response

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    15. 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
    16. Bailey, WC
      HF-DFT calculations of N-14 and Cl-35 quadrupole coupling constants on optimized molecular structures of pyridine and the monochloropyridines

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    17. Valderrama, E; Fradera, X; Ugalde, JM
      Electron-electron counterbalance density for molecules: Exchange and correlation effects

      JOURNAL OF CHEMICAL PHYSICS
    18. Cioslowski, J; Pernal, K
      Response properties and stability conditions in density matrix functional theory

      JOURNAL OF CHEMICAL PHYSICS
    19. 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
    20. Larin, AV; Vercauteren, DP
      Quadrupole coupling constants C-QQ for H-2, Al-27, and O-17 atoms calculated at the periodic Hartree-Fock level for understanding the geometry of H-form aluminosilicates

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    21. Vrabel, I; Lukes, V; Laurinc, V; Biskupic, S
      Ab initio study of the Ne(S-1)-CN((2)Sigma(+)) van der Waals complex

      JOURNAL OF PHYSICAL CHEMISTRY A
    22. Volkova, EA; Popov, AM; Tikhonova, OV
      Double-electron ionization of a quantum system in a laser field: Rescattering and interparticle correlations

      JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS
    23. Kulakovski, DV; Popov, AM
      A two-particle quantum system in an electromagnetic field: Approximation of a self-consistent field and interparticle correlations

      LASER PHYSICS
    24. Kirchner, T; Horbatsch, M; Ludde, HJ; Dreizler, RM
      Time-dependent screening effects in ion-atom collisions with many active electrons - art. no. 042704

      PHYSICAL REVIEW A
    25. Le Rouzo, H
      Exact double-continuum solution of a correlated atomic model

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    26. Parker, JS; Moore, LR; Smyth, ES; Taylor, KT
      One- and two-electron numerical models of multiphoton ionization of helium

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    27. Furnstahl, RJ; Serot, BD
      Parameter counting in relativistic mean-field models

      NUCLEAR PHYSICS A
    28. Tohyama, M
      Double giant dipole resonances in time-dependent density-matrix theory

      PHYSICS LETTERS B
    29. Do Dang, G; Klein, A; Walet, NR
      Self-consistent theory of large-amplitude collective motion: applications to approximate quantization of nonseparable systems and to nuclear physics

      PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS
    30. Corso, PP; Lappas, DG; Knight, PL
      Time-dependent effects in the nonsequential ionization of helium at various wavelengths

      LASER AND PARTICLE BEAMS
    31. Matsuo, M; Nakatsukasa, T; Matsuyanagi, K
      Adiabatic selfconsistent collective coordinate method for large amplitude collective motion in nuclei with pairing correlations

      PROGRESS OF THEORETICAL PHYSICS
    32. Oi, T
      Calculations of reduced partition function ratios of monomeric and dimericboric acids and borates by the ab initio molecular orbital theory

      JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY
    33. Krylov, AI; Sherrill, CD; Head-Gordon, M
      Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models

      JOURNAL OF CHEMICAL PHYSICS
    34. Garza, J; Nichols, JA; Dixon, DA
      The role of the local-multiplicative Kohn-Sham potential on the description of occupied and unoccupied orbitals

      JOURNAL OF CHEMICAL PHYSICS
    35. Lee, JY; Suh, SB; Kim, KS
      Polyenes vs polyynes: Efficient pi-frame for nonlinear optical pathways

      JOURNAL OF CHEMICAL PHYSICS
    36. Taylor, KT; Dundas, D
      Multiphoton absorption by multielectron atoms

      PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
    37. Popov, AM; Tikhonova, OV; Volkova, EA
      Dynamics of a two-electron quantum system in a strong laser field

      LASER PHYSICS
    38. Pindzola, MS
      Excitation and charge transfer in proton-lithium collisions at 5-15 keV

      PHYSICAL REVIEW A
    39. Mercero, JM; Fowler, JE; Sarasola, C; Ugalde, JM
      Atomic configuration-interaction electron-electron counterbalance densities

      PHYSICAL REVIEW A
    40. Kolakowska, A; Pindzola, MS; Schultz, DR
      Total electron loss, charge transfer, and ionization in proton-hydrogen collisions at 10-100 keV

      PHYSICAL REVIEW A
    41. Walser, R; Williams, J; Cooper, J; Holland, M
      Quantum kinetic theory for a condensed bosonic gas

      PHYSICAL REVIEW A
    42. Esry, BD; Greene, CH
      Spontaneous spatial symmetry breaking in two-component Bose-Einstein condensates

      PHYSICAL REVIEW A
    43. Dundas, D; Taylor, KT; Parker, JS; Smyth, ES
      Double-ionization dynamics of laser-driven helium

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    44. Fischer, G; Fabian, J
      Tautomers of monothioacetylacetone: A combined ab initio and density functional study

      ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
    45. Tohyama, M
      Giant quadrupole resonances in time-dependent density-matrix theory

      NUCLEAR PHYSICS A
    46. Balbutsev, EB; Schuck, P
      Multiphonon states in a solvable model

      NUCLEAR PHYSICS A
    47. Dalfovo, F; Giorgini, S; Pitaevskii, LP
      Theory of Bose-Einstein condensation in trapped gases

      REVIEWS OF MODERN PHYSICS
    48. Koga, T; Matsuyama, H
      Electron-pair densities and their moments of heavy atoms Cs through Lr

      JOURNAL OF CHEMICAL PHYSICS
    49. ICHIKAWA H; YOSHIDA A
      COMPLETE ONE-CENTER AND 2-CENTER PARTITIONING SCHEME FOR THE TOTAL-ENERGY IN THE HARTREE-FOCK THEORY

      International journal of quantum chemistry
    50. Koga, T; Matsuyama, H
      Explicitly correlated extracule densities for two-electron atoms

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    51. Dive, G; Dehareng, D
      Serine peptidase catalytic machinery: Cooperative one-step mechanism

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    52. Defranceschi, M; Le Bris, C
      Computing a molecule in its environment: A mathematical viewpoint

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    53. Shiga, M; Aiga, F; Sasagane, K
      Dynamic hyperpolarizabilities in Moller-Plesset perturbation theory

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    54. STOUT JM; DYKSTRA CE
      A DISTRIBUTED MODEL OF THE ELECTRICAL RESPONSE OF ORGANIC-MOLECULES

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    55. MEREDITH C; RUSSELL TP; MOWREY RC; MCDONALD JR
      DECOMPOSITION OF 5-NITRO-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE (NTO) - ENERGETICS ASSOCIATED WITH SEVERAL PROPOSED INITIATION ROUTES

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    56. BURNETT K; WATSON JB; SANPERA A; KNIGHT PL
      MULTIELECTRON RESPONSE TO INTENSE LASER FIELDS

      Philosophical transactions-Royal Society of London. Physical sciences and engineering
    57. SANPERA A; WATSON JB; SHAW SEJ; KNIGHT PL; BURNETT K; LEWENSTEIN M
      CAN HARMONIC-GENERATION CAUSE NONSEQUENTIAL IONIZATION

      Journal of physics. B, Atomic molecular and optical physics (Print)
    58. FABIAN J; HERZOG K
      POST-HARTREE-FOCK MP2 AND DENSITY-FUNCTIONAL THEORY DERIVED STRUCTUREAND VIBRATIONS OF 1,2-DITHIOLE-2-THIONE AND 1,2-DITHIOLE-3-ONE

      Vibrational spectroscopy
    59. OYAMATSU K; TANIHATA I; SUGAHARA Y; SUMIYOSHI K; TOKI H
      CAN THE EQUATION OF STATE OF ASYMMETRIC NUCLEAR-MATTER BE STUDIED USING UNSTABLE NUCLEI

      Nuclear physics. A
    60. THORSTEINSSON T; COOPER DL
      NONORTHOGONAL WEIGHTS OF MODERN VB WAVE-FUNCTIONS - IMPLEMENTATION AND APPLICATIONS WITHIN CASVB

      Journal of mathematical chemistry
    61. HUBER H; WEBER F; WEIGEL MK; SCHAAB C
      NEUTRON-STAR PROPERTIES WITH RELATIVISTIC-EQUATIONS OF STATE

      International journal of modern physics E
    62. ROCHA WR; PLIEGO JR; RESENDE SM; DOSSANTOS HF; DEOLIVEIRA MA; DEALMEIDA WB
      AB-INITIO CONFORMATIONAL-ANALYSIS OF CYCLOOCTANE MOLECULE

      Journal of computational chemistry
    63. HIRATA S; IWATA S
      ANALYTICAL 2ND-DERIVATIVES IN AB-INITIO HARTREE-FOCK CRYSTAL ORBITAL THEORY OF POLYMERS

      Journal of molecular structure. Theochem
    64. MILLEFIORI S; ALPARONE A
      (HYPER)POLARIZABILITY OF CHALCOGENOPHENES C4H4X (X = O, S, SE, TE) - CONVENTIONAL AB-INITIO AND DENSITY-FUNCTIONAL THEORY STUDY

      Journal of molecular structure. Theochem
    65. SCHONNENBECK G; BIEHL H; STUHL F; MEIER U; STAEMMLER V
      VUV PHOTOLYSIS OF HYDRAZOIC ACID - ABSORPTION AND FLUORESCENCE EXCITATION-SPECTRA

      The Journal of chemical physics
    66. DEY BK
      FEMTOSECOND QUANTUM FLUID-DYNAMICS OF HELIUM ATOM UNDER AN INTENSE LASER FIELD

      International journal of quantum chemistry
    67. YAMAGUCHI Y; VANHUIS TJ; SHERRILL CD; SCHAEFER HF
      THE (X)OVER-TILDE(1)A(1), (A)OVER-TILDE(3)B(1), (A)OVER-TILDE(1)B(1),AND (B)OVER-TILDE(1)A(1) ELECTRONIC STATES OF SIH2

      Theoretical chemistry accounts
    68. VANHUIS TJ; YAMAGUCHI Y; SHERRILL CD; SCHAEFER HF
      (X)OVER-TILDE(1)A(1), (A)OVER-TILDE(3)B(1), (A)OVER-TILDE(1)B(1), AND(B)OVER-TILDE(1)A(1) ELECTRONIC STATES OF PH2+

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    69. BALBUTSEV EB; SCHUCK P
      QUADRUPOLE AND MONOPOLE LARGE-AMPLITUDE VIBRATIONS

      Physics of atomic nuclei
    70. OVODOVA OV; POPOV AM; TIKHONOVA OV
      IONIZATION OF A 2-ELECTRON ATOM IN A STRONG ELECTROMAGNETIC-FIELD

      Journal of experimental and theoretical physics
    71. BAUER D
      2-DIMENSIONAL, 2-ELECTRON MODEL ATOM IN A LASER-PULSE - EXACT TREATMENT, SINGLE-ACTIVE-ELECTRON ANALYSIS, TIME-DEPENDENT DENSITY-FUNCTIONALTHEORY, CLASSICAL CALCULATIONS, AND NONSEQUENTIAL IONIZATION

      Physical review. A
    72. NAGY A
      ALTERNATIVE DERIVATION OF THE KRIEGER-LI-IAFRATE APPROXIMATION TO THEOPTIMIZED-EFFECTIVE-POTENTIAL METHOD

      Physical review. A
    73. HOFMANN H
      A QUANTAL TRANSPORT-THEORY FOR NUCLEAR COLLECTIVE MOTION - THE MERITSOF A LOCALLY HARMONIC APPROXIMATION

      Physics reports
    74. MAINZ DT; KLICIC JJ; FRIESNER RA; LANGLOIS JM; PERRY JK
      EXTENSION OF THE PS-GVB ELECTRONIC-STRUCTURE CODE TO TRANSITION-METALCOMPLEXES

      Journal of computational chemistry
    75. PROTOPAPAS M; KEITEL CH; KNIGHT PL
      ATOMIC PHYSICS WITH SUPERHIGH INTENSITY LASERS

      Reports on progress in physics
    76. WATSON JB; SANPERA A; LAPPAS DG; KNIGHT PL; BURNETT K
      NONSEQUENTIAL DOUBLE-IONIZATION OF HELIUM

      Physical review letters
    77. HIYAMA M; KOSUGI N; NAKAMURA H
      CHARACTERISTICS AND DYNAMICS OF SUPEREXCITED STATES OF DIATOMIC-MOLECULES - GENERAL THEORETICAL PROCEDURE

      The Journal of chemical physics
    78. LEE JY; KIM KS
      RELATIONSHIP BETWEEN SPECTRAL INTENSITIES AND NONLINEAR-OPTICAL PROPERTIES

      The Journal of chemical physics
    79. SOLOMATIN A; SAHNI V
      STRUCTURE OF THE CORRELATION-KINETIC COMPONENT OF THE KOHN-SHAM EXCHANGE POTENTIAL IN ATOMS AND AT METAL-SURFACES

      International journal of quantum chemistry
    80. CORY MG; STAVREV KK; ZERNER MC
      AN EXAMINATION OF THE ELECTRONIC-STRUCTURE AND SPECTROSCOPY OF HIGH-SPIN AND LOW-SPIN MODEL FERREDOXIN VIA SEVERAL SCF AND CI TECHNIQUES

      International journal of quantum chemistry
    81. KAPP J; REMKO M; SCHLEYER PV
      REACTIONS OF H2X=XH2 AND H2X=O DOUBLE-BONDS (X=SI, GE, SN, PB) - ARE 1,3-DIOXA-2,4-DIMETALETANES UNUSUAL MOLECULES

      Inorganic chemistry
    82. MERAWA M; BEGUE D; RERAT M; POUCHAN C
      DYNAMIC POLARIZABILITY AND HYPERPOLARIZABILITY FOR THE 14 ELECTRON MOLECULES CO AND BF

      Chemical physics letters
    83. KURNIKOV IV; ZUSMAN LD; KURNIKOVA MG; FARID RS; BERATAN DN
      STRUCTURAL FLUCTUATIONS, SPIN, REORGANIZATION ENERGY, AND TUNNELING ENERGY CONTROL OF INTRAMOLECULAR ELECTRON-TRANSFER - THE SURPRISING CASE OF ELECTRON-TRANSFER IN A D(8)-D(8) BIMETALLIC SYSTEM

      Journal of the American Chemical Society
    84. BALL B; ZHOU XF; LIU RF
      DENSITY-FUNCTIONAL THEORY STUDY OF VIBRATIONAL-SPECTRA .8. ASSIGNMENTOF FUNDAMENTAL VIBRATIONAL-MODES OF 9,10-ANTHRAQUINONE AND 9,10-ANTHRAQUINONE-D(8)

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    85. KULANDER KC; MIES FH; SCHAFER KJ
      MODEL FOR STUDIES OF LASER-INDUCED NONLINEAR PROCESSES IN MOLECULES

      Physical review. A
    86. ABRASHKEVICH AG; SHAPIRO M
      THEORY OF 2-ELECTRON ATOMS INTERACTING WITH INTENSE LASER-PULSES - THE ONE-PHOTON IONIZATION OF HE AND THE PHOTODETACHMENT OF H-

      Journal of physics. B, Atomic molecular and optical physics
    87. PARKER J; TAYLOR KT; CLARK CW; BLODGETTFORD S
      INTENSE-FIELD MULTIPHOTON IONIZATION OF A 2-ELECTRON ATOM

      Journal of physics. B, Atomic molecular and optical physics
    88. PATCHKOVSKII S; THIEL W
      ANALYTICAL 2ND DERIVATIVES OF THE ENERGY IN MNDO METHODS

      Journal of computational chemistry
    89. DEOLIVEIRA G; DYKSTRA CE
      WEAKLY BONDED CLUSTERS OF H2S

      Journal of molecular structure. Theochem
    90. KURIYAMA A; DAPROVIDENCIA J; TSUE Y; YAMAMURA M
      NOTE ON BOSON-EXPANSION AND BOSON COHERENT-STATE FOR THE SU(2)-SPIN SYSTEM

      Progress of theoretical physics
    91. RUSSELL AJ; SPACKMAN MA
      ACCURATE AB-INITIO STUDY OF ACETYLENE - VIBRATIONAL AND ROTATIONAL CORRECTIONS TO ELECTRICAL-PROPERTIES

      Molecular physics
    92. YAMAGUCHI Y; SHERRILL CD; SCHAEFER HF
      THE (X)OVER-TILDE B-3(1), (A)OVER-TILDE (1)A(1), (B)OVER-TILDE B-1(1), AND (C)OVER-TILDE (1)A(1) ELECTRONIC STATES OF CH2

      Journal of physical chemistry
    93. KLATT G; WILLETTS A; HANDY NC; TARRONI R; PALMIERI P
      AN IMPROVED ANHARMONIC POTENTIAL FOR CHF3

      Journal of molecular spectroscopy
    94. YAMAGUCHI Y; XIE YM; KIM SJ; SCHAEFER HF
      THE SIOH-HSIO SYSTEM - A HIGH-LEVEL QUANTUM-MECHANICAL STUDY

      The Journal of chemical physics
    95. HATTIG C; HESS BA
      TDMP2 CALCULATION OF DYNAMIC MULTIPOLE POLARIZABILITIES AND DISPERSION COEFFICIENTS OF THE TRIPLE-BONDED MOLECULES CO, N-2, CN-, AND NO+

      The Journal of chemical physics
    96. OGUL R; EREN N
      ON THE QUANTUM NONEQUILIBRIUM THEORY WITH DENSITY-MATRICES

      The Journal of chemical physics
    97. YAMAGUCHI Y; SCHAEFER HF
      THE GEOH-HGEO SYSTEM - ARE THE 3D ELECTRONS CORE OR VALENCE

      The Journal of chemical physics
    98. BISHOP DM; DEKEE DW
      THE FREQUENCY-DEPENDENCE OF NONLINEAR-OPTICAL PROCESSES

      The Journal of chemical physics
    99. RICHARDS CA; YAMAGUCHI Y; KIM SJ; SCHAEFER HF
      THE GAOH-HGAO POTENTIAL-ENERGY HYPERSURFACE AND THE NECESSITY OF CORRELATING THE 3D ELECTRONS

      The Journal of chemical physics
    100. MCWEENY R
      INSIDE STORY - SOME SCIENTIFIC REMINISCENCES

      International journal of quantum chemistry


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Documento generato il 05/06/20 alle ore 03:21:11