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La ricerca find articoli where soggetti phrase all words 'density functionals' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 104 riferimenti
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    1. Aguado, A; Lopez, JM; Alonso, JA; Stott, MJ
      Melting in large sodium clusters: An orbital-free molecular dynamics study

      JOURNAL OF PHYSICAL CHEMISTRY B
    2. Wang, B; Stott, MJ; von Barth, U
      Approximate electron kinetic-energy functionals - art. no. 052501

      PHYSICAL REVIEW A
    3. Kruger, T; Sax, AF
      Distorted silicon hydrides - A comparative study with various density functionals

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    4. Nakano, H; Nakajima, T; Tsuneda, T; Hirao, K
      Research activities of the theoretical chemistry group at the University of Tokyo

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    5. Clementi, E; Corongiu, G
      Study of the electronic structure of molecules. XXIII. Decomposition of correlation energy into atomic, covalent, ionic and van der Waals components

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    6. Kurz, P; Bihlmayer, G; Blugel, S; Hirai, K; Asada, T
      Comment on "Ultrathin Mn films on Cu(111) substrates: Frustrated antiferromagnetic order" - art. no. 096401

      PHYSICAL REVIEW B
    7. Friak, M; Sob, M; Vitek, V
      Ab initio calculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayers - art. no. 052405

      PHYSICAL REVIEW B
    8. Ullrich, CA; Kohn, W
      Kohn-Sham theory for ground-state ensembles - art. no. 093001

      PHYSICAL REVIEW LETTERS
    9. Iikura, H; Tsuneda, T; Yanai, T; Hirao, K
      A long-range correction scheme for generalized-gradient-approximation exchange functionals

      JOURNAL OF CHEMICAL PHYSICS
    10. Cances, E
      Self-consistent field algorithms for Kohn-Sham models with fractional occupation numbers

      JOURNAL OF CHEMICAL PHYSICS
    11. Nesbet, RK
      Local potentials in independent-electron models

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    12. Krack, M; Parrinello, M
      All-electron ab-initio molecular dynamics

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    13. Rabuck, AD; Scuseria, GE
      Performance of recently developed kinetic energy density functionals for the calculation of hydrogen binding strengths and hydrogen-bonded structures

      THEORETICAL CHEMISTRY ACCOUNTS
    14. Bzhezovskii, VM; Kapustin, EG
      Quantum-chemical study of the torsional potential function of thiophenol molecule

      RUSSIAN JOURNAL OF GENERAL CHEMISTRY
    15. Karasiev, VV; Ludena, EV; Artemyev, AN
      Electronic-structure kinetic-energy functional based on atomic local-scaling transformations - art. no. 062510

      PHYSICAL REVIEW A
    16. Deb, A; Sakurai, Y
      Electronic structure of the Cu2MnAl Heusler alloy

      JOURNAL OF PHYSICS-CONDENSED MATTER
    17. Abia, LP; Perez-Jorda, JM; San-Fabian, E
      Mono and multiconfigurational wave functions with DFT correlation energy: the case of fluorine

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    18. Kurosaki, Y
      Ab initio molecular orbital study of the C2H4+Cl-2 -> C2H4Cl2 reaction

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    19. Kurth, S
      Exchange-correlation energy of the non-uniformly scaled hydrogen atom

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    20. Nalewajski, RF
      Orthonormal orbitals from the overlapping densities of subsystems

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    21. Tsuneda, T; Hirao, K
      Parameter-free exchange functional

      PHYSICAL REVIEW B
    22. Dal Corso, A; de Gironcoli, S
      Ab initio phonon dispersions of Fe and Ni

      PHYSICAL REVIEW B
    23. Sob, M; Friak, M
      Electronic structure and magnetic properties of iron by ab initio calculations: Recent advances

      KOVOVE MATERIALY-METALLIC MATERIALS
    24. Gundel, S; Albert, D; Nurnberger, J; Faschinger, W
      Ab initio energy calculation of nitrogen-related defects in ZnSe

      JOURNAL OF CRYSTAL GROWTH
    25. Proynov, E; Chermette, H; Salahub, DR
      New tau-dependent correlation functional combined with a modified Becke exchange

      JOURNAL OF CHEMICAL PHYSICS
    26. Hetzer, G; Schutz, M; Stoll, H; Werner, HJ
      Low-order scaling local correlation methods II: Splitting the Coulomb operator in linear scaling local second-order Moller-Plesset perturbation theory

      JOURNAL OF CHEMICAL PHYSICS
    27. Chan, GKL; Handy, NC
      An extensive study of gradient approximations to the exchange-correlation and kinetic energy functionals

      JOURNAL OF CHEMICAL PHYSICS
    28. Hong, GY; Dolg, M; Li, LM
      Scalar-relativistic density functional and ab initio pseudopotential studyof zero-valent d and f metal bis-eta(6)-benzene sandwich complexes M(C6H6)(2) (M = Sc, Ti, Y, Zr, La, Lu, Hf, Th, U)

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    29. Nalewajski, RF
      Integral constraint on the density functional for nonadditive kinetic energy in Kohn-Sham theory for subsystems

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    30. Watson, SC; Carter, EA
      Linear-scaling parallel algorithms for the first principles treatment of metals

      COMPUTER PHYSICS COMMUNICATIONS
    31. Filatov, M; Shaik, S
      Artificial symmetry breaking in radicals is avoided by the use of the Ensemble-Referenced Kohn-Sham (REKS) method

      CHEMICAL PHYSICS LETTERS
    32. Pino, R
      Application of the scaling properties of the correlation energy functionalto local and gradient-dependent forms

      CHEMICAL PHYSICS LETTERS
    33. 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
    34. Skokov, S; Wheeler, RA
      Oxidative aromatic substitutions: Hartree-Fock/density functional and ab initio molecular orbital studies of benzene and toluene nitrosation

      JOURNAL OF PHYSICAL CHEMISTRY A
    35. Farid, B
      A note on the many-body perturbation theory

      PHILOSOPHICAL MAGAZINE LETTERS
    36. Adamson, RD; Dombroski, JP; Gill, PMW
      Efficient calculation of short-range Coulomb energies

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    37. Raymond, KS; Wheeler, RA
      Compatibility of correlation-consistent basis sets with a hybrid Hartree-Fock/density functional method

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    38. Das, D; Whittenburg, SL
      Performance of the hybrid density functionals in the determination of the geometric structure, vibrational frequency and singlet-triplet energy separation of CH2, CHF, CF2, CCl2 and CBr2

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    39. Williams, CI; Suba, S; Whitehead, MA
      Electron correlation and natural orbitals: fractional orbital occupancy numbers, configuration interaction expansion coefficients and one-particle energies

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    40. Cioslowski, J; Pernal, K
      Constraints upon natural spin orbital functionals imposed by properties ofa homogeneous electron gas

      JOURNAL OF CHEMICAL PHYSICS
    41. Tsuneda, T; Suzumura, T; Hirao, K
      A reexamination of exchange energy functionals

      JOURNAL OF CHEMICAL PHYSICS
    42. Tsuneda, T; Suzumura, T; Hirao, K
      A new one-parameter progressive Colle-Salvetti-type correlation functional

      JOURNAL OF CHEMICAL PHYSICS
    43. Al-Attar, H; Kakehashi, Y
      Magnetic phase diagram of Fe and Ni from crystals to amorphous structures

      JOURNAL OF APPLIED PHYSICS
    44. Bigoli, F; Deplano, P; Ienco, A; Mealli, C; Mercuri, ML; Pellinghelli, MA; Pintus, G; Saba, G; Trogu, EF
      Structure and bonding of diiodine adducts of the sulfur-rich donors 1,3-dithiacyclohexane-2-thione (ptc) and 4,5-ethylenedithio-1,3-dithiole-2-thione(ttb)

      INORGANIC CHEMISTRY
    45. BRODA MA; RZESZOTARSKA B; SMELKA L; PIETRZYNSKI G
      CONFORMATIONAL INVESTIGATION OF ALPHA,BETA-DEHYDROPEPTIDES - IX - N-ACETYL-(E)-ALPHA,BETA-DEHYDROBUTYRINE N'-METHYLAMIDE - STEREOELECTRONICPROPERTIES FROM INFRARED AND THEORETICAL-STUDIES

      The journal of peptide research
    46. Moscardo, F; Munoz-Fraile, F; Perez-Jimenez, AJ; Perez-Jorda, JM; San-Fabian, E
      Improvement of multiconfigurational wave functions and energies by correlation energy functionals

      JOURNAL OF PHYSICAL CHEMISTRY A
    47. TOZER DJ
      EFFECTIVE HOMOGENEITY OF THE EXCHANGE-CORRELATION ENERGY FUNCTIONAL

      Physical review. A
    48. Walkup, JR; Dunn, M; Watson, DK; Germann, TC
      Avoided crossings of diamagnetic hydrogen as functions of magnetic field strength and angular momentum

      PHYSICAL REVIEW A
    49. TAUT M; ERNST A
      2 ELECTRONS IN AN EXTERNAL OSCILLATOR POTENTIAL - MULTIPLET SPLITTINGS FROM EXACT-SOLUTIONS AND ONE-PARTICLE APPROXIMATIONS

      Journal of physics. B, Atomic molecular and optical physics
    50. KANG JH; LEE SH; KANG MH
      STRUCTURAL-PROPERTIES OF ALKALI-METALS (LI, NA AND K) IN THE GENERALIZED GRADIENT APPROXIMATION

      Journal of the Korean Physical Society
    51. BARONE V; COSSI M; TOMASI J
      GEOMETRY OPTIMIZATION OF MOLECULAR-STRUCTURES IN SOLUTION BY THE POLARIZABLE CONTINUUM MODEL

      Journal of computational chemistry
    52. JURSIC BS
      HYDROGEN RADICAL AND HYDROXYL RADICAL HYDROGEN ABSTRACTION REACTION FROM FORMYL FLUORIDE STUDIED WITH HYBRID DENSITY-FUNCTIONAL THEORY METHODS

      Journal of molecular structure. Theochem
    53. GIDOPOULOS N
      KOHN-SHAM EQUATIONS FOR MULTICOMPONENT SYSTEMS - THE EXCHANGE AND CORRELATION-ENERGY FUNCTIONAL

      Physical review. B, Condensed matter
    54. VITOS L; SKRIVER HL; KOLLAR J
      KINETIC-ENERGY FUNCTIONALS STUDIED BY SURFACE CALCULATIONS

      Physical review. B, Condensed matter
    55. ADAMO C; BARONE V
      EXCHANGE FUNCTIONALS WITH IMPROVED LONG-RANGE BEHAVIOR AND ADIABATIC CONNECTION METHODS WITHOUT ADJUSTABLE-PARAMETERS - THE MPW AND MPW1PW MODELS

      The Journal of chemical physics
    56. PIPEK J; VARGA I
      SCALING BEHAVIOR OF ENERGY FUNCTIONALS OF HIGHLY COMPLEX ELECTRON DISTRIBUTIONS

      International journal of quantum chemistry
    57. LOPEZBOADA R; LUDENA EV; KARASIEV V; COLLE R
      GENERATION OF EXPLICIT ELECTRON CORRELATION FUNCTIONAL BY MEANS OF LOCAL-SCALING TRANSFORMATIONS

      International journal of quantum chemistry
    58. HOLAS A
      EXACT MODIFIED-HARTREE-FOCK SCHEME THROUGH PERTURBATION EXPANSION OF DENSITY-MATRICES

      International journal of quantum chemistry
    59. LOPEZBOADA R; KARASIEV V; LUDENA EV; COLLE R
      ATOMIC KINETIC-ENERGY AND EXCHANGE-ENERGY FUNCTIONALS BY MEANS OF LOCAL-SCALING TRANSFORMATIONS

      International journal of quantum chemistry
    60. WILSON LC; STANISLAV I
      A NEW WIGNER-LIKE CORRELATION-ENERGY FUNCTIONAL FROM COORDINATE SCALING REQUIREMENTS

      International journal of quantum chemistry
    61. BOKANOWSKI O; GREBERT B
      UTILIZATION OF DEFORMATIONS IN MOLECULAR QUANTUM-CHEMISTRY AND APPLICATION TO DENSITY-FUNCTIONAL THEORY

      International journal of quantum chemistry
    62. MOSCARDO F; SANCHOGARCIA JC
      EXCHANGE AND CORRELATION KOHN-SHAM FUNCTIONALS FOR THE HELIUM ATOM - LOCALITY AND HOMOGENEITY

      Chemical physics letters
    63. MOSCARDO F; PEREZJIMENEZ AJ; SANCHOGARCIA JC; SANFABIAN E
      ON THE APPLICATION OF THE KOHN-SHAM THEORY TO THE CALCULATION OF POTENTIAL-ENERGY CURVES

      Chemical physics letters
    64. MCCANN JL; RAUK A; WIESER H
      A CONFORMATIONAL STUDY OF (1S, 2R, 5S)-(-MENTHOL USING VIBRATIONAL CIRCULAR-DICHROISM SPECTROSCOPY())

      Canadian journal of chemistry
    65. PINO R; LOPEZBOADA R
      SCALING PROPERTIES AND LOCAL FORMS OF THE CORRELATION-ENERGY FUNCTIONAL

      Physical review. A
    66. HUANG CJ; UMRIGAR CJ
      LOCAL CORRELATION ENERGIES OF 2-ELECTRON ATOMS AND MODEL SYSTEMS

      Physical review. A
    67. FUENTEALBA P
      MODIFIED LOCAL EXCHANGE AND KINETIC-ENERGY FUNCTIONALS FOR ATOMIC SYSTEMS

      Journal of molecular structure. Theochem
    68. CHAN GKL; TOZER DJ; HANDY NC
      CORRELATION POTENTIALS AND FUNCTIONALS IN HARTREE-FOCK-KOHN-SHAM THEORY

      The Journal of chemical physics
    69. FILATOV M; THIEL W
      A NONLOCAL CORRELATION-ENERGY DENSITY-FUNCTIONAL FROM A COULOMB HOLE MODEL

      International journal of quantum chemistry
    70. BOKANOWSKI O; GREBERT B
      A DECOMPOSITION THEOREM FOR WAVE-FUNCTIONS IN MOLECULAR QUANTUM-CHEMISTRY

      Mathematical models and methods in applied sciences
    71. ZHENG YC; ALMLOF JE
      A GRID-FREE DFT IMPLEMENTATION OF NONLOCAL FUNCTIONALS AND ANALYTICALENERGY DERIVATIVES

      Journal of molecular structure. Theochem
    72. KORLING M; ERGON J
      GRADIENT-CORRECTED AB-INITIO CALCULATIONS OF SPIN-SPIRAL STATES IN FCC-FE AND THE EFFECTS OF THE ATOMIC-SPHERES APPROXIMATION

      Physical review. B, Condensed matter
    73. SODERLIND P; MORIARTY JA; WILLS JM
      FIRST-PRINCIPLES THEORY OF IRON UP TO EARTH-CORE PRESSURES - STRUCTURAL, VIBRATIONAL, AND ELASTIC PROPERTIES

      Physical review. B, Condensed matter
    74. KERKYACHARIAN G; PICARD D
      ESTIMATING NONQUADRATIC FUNCTIONALS OF A DENSITY USING HAAR WAVELETS

      Annals of statistics
    75. QUACK M; SUHM MA
      ON HYDROGEN-BONDED COMPLEXES - THE CASE OF (HF)(2)

      Theoretica Chimica Acta
    76. PERDEW JP; BURKE K; ERNZERHOF M
      GENERALIZED GRADIENT APPROXIMATION MADE SIMPLE

      Physical review letters
    77. NEUMANN R; NOBES RH; HANDY NC
      EXCHANGE FUNCTIONALS AND POTENTIALS

      Molecular physics
    78. ELAZHARY AA; SUTER HU
      COMPARISON BETWEEN OPTIMIZED GEOMETRIES AND VIBRATIONAL FREQUENCIES CALCULATED BY THE DFT METHODS

      Journal of physical chemistry
    79. LEVY M; MARCH NH; HANDY NC
      ON THE ADIABATIC CONNECTION METHOD, AND SCALING OF ELECTRON-ELECTRON INTERACTIONS IN THE THOMAS-FERMI LIMIT

      The Journal of chemical physics
    80. HARRIMAN JE
      KINETIC-ENERGY MATRICES IN A BASIS OF EQUIDENSITY ORBITALS

      The Journal of chemical physics
    81. IVANOV S
      SIMPLE MODIFICATION OF THE LEE-YANG-PARR CORRELATION FUNCTIONAL TO SATISFY EXACT NONUNIFORM SCALING REQUIREMENTS

      International journal of quantum chemistry
    82. LUDENA EV; LOPEZBOADA R; PINO R
      APPROXIMATE KINETIC-ENERGY DENSITY FUNCTIONALS GENERATED BY LOCAL-SCALING TRANSFORMATIONS

      Canadian journal of chemistry
    83. VANLEEUWEN R; GRITSENKO O; BAERENDS EJ
      STEP STRUCTURE IN THE ATOMIC KOHN-SHAM POTENTIAL

      Zeitschrift fur Physik. D, Atoms, molecules and clusters
    84. SHERMAN DM; JANSEN HJF
      FIRST-PRINCIPLES PREDICTION OF THE HIGH-PRESSURE PHASE-TRANSITION ANDELECTRONIC-STRUCTURE OF FEO - IMPLICATIONS FOR THE CHEMISTRY OF THE LOWER MANTLE AND CORE

      Geophysical research letters
    85. BIRGE L; MASSART P
      ESTIMATION OF INTEGRAL FUNCTIONALS OF A DENSITY

      Annals of statistics
    86. MAHMUD S; DAVIDSON ER
      THEORETICAL-STUDY OF THE ADSORPTION OF CARBON-MONOXIDE ON A NACL(100)SURFACE

      Surface science
    87. ROMERA E; DEHESA JS; YANEZ RJ
      THE WEIZSACKER FUNCTIONAL - SOME RIGOROUS RESULTS

      International journal of quantum chemistry
    88. SANTAMARIA R; KAPLAN IG; NOVARO O
      ON THE TEST OF DIFFERENT ATOMIC EXCHANGE FUNCTIONALS

      International journal of quantum chemistry
    89. PROYNOV EI; RUIZ E; VELA A; SALAHUB DR
      DETERMINING AND EXTENDING THE DOMAIN OF EXCHANGE AND CORRELATION FUNCTIONALS

      International journal of quantum chemistry
    90. SHERMAN DM
      STABILITY OF POSSIBLE FE-FES AND FE-FEO ALLOY PHASES AT HIGH-PRESSUREAND THE COMPOSITION OF THE EARTHS CORE

      Earth and planetary science letters
    91. SMIT TS; JOHNSON KH
      THE IMPORTANCE OF SULFUR-SULFUR BONDING IN THE HYDRODESULFURIZATION PROCESS OF THIOPHENE, USING TRANSITION-METAL SULFIDE CATALYSTS

      Journal of molecular catalysis
    92. STIXRUDE L; COHEN RE; SINGH DJ
      IRON AT HIGH-PRESSURE - LINEARIZED-AUGMENTED-PLANE-WAVE COMPUTATIONS IN THE GENERALIZED-GRADIENT APPROXIMATION

      Physical review. B, Condensed matter
    93. AHUJA R; AULUCK S; SODERLIND P; ERIKSSON O; WILLS JM; JOHANSSON B
      FERMI-SURFACE OF NOBLE-METALS - FULL-POTENTIAL GENERALIZED-GRADIENT-APPROXIMATION CALCULATIONS

      Physical review. B, Condensed matter
    94. AHUJA R; AULUCK S; SODERLIND P; ERIKSSON O; WILLS JM; JOHANSSON B
      FERMI-SURFACE OF NOBLE-METALS - FULL-POTENTIAL GENERALIZED-GRADIENT-APPROXIMATION CALCULATIONS

      Physical review. B, Condensed matter
    95. DUFEK P; BLAHA P; SCHWARZ K
      APPLICATIONS OF ENGEL AND VOSKO GENERALIZED GRADIENT APPROXIMATION INSOLIDS

      Physical review. B, Condensed matter
    96. HEINEMANN M; TEMMERMAN WM
      MAGNETIC-STRUCTURES OF HCP BULK GADOLINIUM

      Physical review. B, Condensed matter
    97. ENGEL E; LAROCCA P; DREIZLER RM
      GRADIENT EXPANSION FOR T-S[N] - CONVERGENCE STUDY FOR JELLIUM SPHERES

      Physical review. B, Condensed matter
    98. PROYNOV EI; SALAHUB DR
      SIMPLE BUT EFFICIENT CORRELATION FUNCTIONAL FROM A MODEL PAIR-CORRELATION FUNCTION

      Physical review. B, Condensed matter
    99. LACKS DJ; GORDON RG
      TESTS OF NONLOCAL KINETIC-ENERGY FUNCTIONALS

      The Journal of chemical physics
    100. GRUBEL R
      ESTIMATION OF DENSITY FUNCTIONALS

      Annals of the Institute of Statistical Mathematics


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Documento generato il 20/01/21 alle ore 06:13:27