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La ricerca find articoli where soggetti phrase all words 'OCCUPATION NUMBERS' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 63 riferimenti
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    1. Reiher, M; Sellmann, D; Hess, BA
      Stabilization of diazene in Fe(II)-sulfur model complexes relevant for nitrogenase activity. I. A new approach to the evaluation of intramolecular hydrogen bond energies

      THEORETICAL CHEMISTRY ACCOUNTS
    2. Holthaus, M; Kapale, KT; Kocharovsky, VV; Scully, MO
      Master equation vs. partition function: canonical statistics of ideal Bose-Einstein condensates

      PHYSICA A
    3. Ruette, F; Gonzalez, C; Sanchez, M
      Atomic orbital participation on a chemical bond through a binding energy partitioning scheme

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    4. Krishnamurthy, EV; Krishnamurthy, V
      Quantum field theory and computational paradigms

      INTERNATIONAL JOURNAL OF MODERN PHYSICS C
    5. Linti, G; Rodig, A; Kostler, W
      Chemistry of gallium. 20. Synthesis and structures of novel triphenylsilyland triphenylgermyl substituted gallanes and oligogallanes - [Ga-3(GePh3)(6)](-), the first linear trigallane

      ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
    6. Chermette, H; Ciofini, I; Mariotti, F; Daul, C
      Correct dissociation behavior of radical ions such as H-2(+) in density functional calculations

      JOURNAL OF CHEMICAL PHYSICS
    7. Mylvaganam, K; Bacskay, GB; Hush, NS
      Protonation-induced paramagnetism. Structures and stabilities of six- and seven-coordinate complexes of Os(II) in singlet and triplet states: A density functional study

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    8. Hill, JR; Minihan, AR; Wimmer, E; Adams, CJ
      Framework dynamics including computer simulations of the water adsorption isotherm of zeolite Na-MAP

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    9. Rodig, A; Linti, G
      Synthesis and structure of an anionic Ga16R8 cluster with a metalloid core

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    10. Filatov, M; Shaik, S
      Diradicaloids: Description by the spin-restricted, ensemble-referenced Kohn-Sham density functional method

      JOURNAL OF PHYSICAL CHEMISTRY A
    11. Ivanov, MV; Antonov, AN; Gaidarov, MK
      Generator coordinate method calculations for ground and first excited collective states in He-4, O-16 and Ca-40 nuclei

      INTERNATIONAL JOURNAL OF MODERN PHYSICS E-NUCLEAR PHYSICS
    12. Zoueva, EM; Galkin, VI; Cherkasov, AR; Cherkasov, RA
      Determination of electronic chemical potential within density functional theory

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    13. Semenov, SG
      Additive overlap populations of atomic orbitals

      JOURNAL OF STRUCTURAL CHEMISTRY
    14. Gerardi, A; Spizzichino, F; Torti, B
      Filtering equations for the conditional law of residual lifetimes from a heterogeneous population

      JOURNAL OF APPLIED PROBABILITY
    15. Lee, MS; Head-Gordon, M
      Extracting polarized atomic orbitals from molecular orbital calculations

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    16. Mylvaganam, K; Bacskay, GB; Hush, NS
      Homogeneous conversion of methane to methanol. 2. Catalytic activation of methane by cis- and trans-platin: A density functional study of the Shilov type reaction

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    17. Dobado, JA; Martinez-Garcia, H; Molina, JM; Sundberg, MR
      Chemical bonding in hypervalent molecules revised. 3. Application of the atoms in molecules theory to Y3X-CH2 (X = N, P, or As ; Y = H or F] and H2X-GH(2) (X = O, S, or Se) ylides

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    18. Gresh, N; Parisel, O; Giessner-Prettre, C
      Electronic distribution influence on molecular mechanics results

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    19. Leboeuf, M; Koster, AM; Jug, K; Salahub, DR
      Topological analysis of the molecular electrostatic potential

      JOURNAL OF CHEMICAL PHYSICS
    20. Filatov, M; Shaik, S
      A spin-restricted ensemble-referenced Kohn-Sham method and its applicationto diradicaloid situations

      CHEMICAL PHYSICS LETTERS
    21. Dobado, JA; Martinez-Garcia, H; Molina, JM; Sundberg, MR
      Chemical bonding in hypervalent molecules revised. 2. Application of the atoms in molecules theory to Y(2)XZ and Y(2)XZ(2) (Y = H, F, CH3; X = O, S, Se; Z = O, S) compounds

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    22. LINTI G; KOSTLER W; PIOTROWSKI H; RODIG A
      A SILATETRAGALLANE - CLASSICAL HETEROBICYCLO-PENTANE OR CLOSO-POLYHEDRON

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    23. SCHIPPER PRT; GRITSENKO OV; BAERENDS EJ
      ONE-DETERMINANTAL PURE STATE VERSUS ENSEMBLE KOHN-SHAM SOLUTIONS IN THE CASE OF STRONG ELECTRON CORRELATION - CH2 AND C-2

      Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print))
    24. MASLEN PE; OCHSENFELD C; WHITE CA; LEE MS; HEADGORDON M
      LOCALITY AND SPARSITY OF AB-INITIO ONE-PARTICLE DENSITY-MATRICES AND LOCALIZED ORBITALS

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    25. GULKAROV IS; NIGAM BP
      CHARGE-DENSITIES OF THE NUCLEI TL-205, PB-206,PB-208 AND THE OCCUPANCIES OF THE SHELL STATES

      International journal of modern physics E
    26. MINEVA T; SICILIA E; RUSSO N
      DENSITY-FUNCTIONAL APPROACH TO HARDNESS EVALUATION AND ITS USE IN THESTUDY OF THE MAXIMUM HARDNESS PRINCIPLE

      Journal of the American Chemical Society
    27. DOBADO JA; MARTINEZGARCIA H; MOLINA JM; SUNDBERG MR
      CHEMICAL BONDING IN HYPERVALENT MOLECULES REVISED - APPLICATION OF THE ATOMS IN MOLECULES THEORY TO Y-3 X AND Y-3 XZ (Y = H OR CH3 X = N, POR AS Z = O OR S) COMPOUNDS

      Journal of the American Chemical Society
    28. NIU JE; SCHWARZ WHE; RUEDENBERG K
      ELECTRON-DENSITIES AND P-PI-AO OCCUPANCIES IN PI-BONDED SYSTEMS

      Journal of molecular structure. Theochem
    29. LIU WJ; LI LM
      A METHOD FOR POPULATION AND BONDING ANALYSES IN CALCULATIONS WITH EXTENDED BASIS-SETS

      Theoretica Chimica Acta
    30. TEUBER R; KOPPE R; LINTI G; TACKE M
      THE X-RAY STRUCTURE OF FE(FULVENE)(2) - THE MISSING LINK IN THE DIRECT SYNTHESIS OF ANSA-METALLOCENES AND CP-I-METALLOCENES (CP-I = C5H4CHME2)

      Journal of organometallic chemistry
    31. SCHOLZ G; STOSSER R
      STRUCTURE AND STABILITY OF GASEOUS FLUORINE-BRIDGED HETERODIMERS AND HETEROPOLYMERS - (AF)(N)(MF3)(M), A'F2MF3 (A = H, LI, NA, K M = B, AL,FE, A' = BE, MG, MN, N,M = 1,2)

      Journal of fluorine chemistry
    32. LEE MS; HEADGORDON M
      POLARIZED ATOMIC ORBITALS FOR SELF-CONSISTENT-FIELD ELECTRONIC-STRUCTURE CALCULATIONS

      The Journal of chemical physics
    33. BERGMANN D; HINZE J
      ELECTRONEGATIVITY AND MOLECULAR-PROPERTIES

      Angewandte Chemie, International Edition in English
    34. STOITSOV MV; DIMITROVA SS; ANTONOV AN
      RESTORATION OF OVERLAP FUNCTIONS AND SPECTROSCOPIC FACTORS IN NUCLEI

      Physical review. C. Nuclear physics
    35. BOCA R; ELIAS H
      LABILITY OF THE METAL-WATER BOND IN PENTAMETHYLCYCLOPENTADIENYL BIPYRIDINE AQUA COMPLEXES OF COBALT, RHODIUM AND IRIDIUM - A MOLECULAR-ORBITAL STUDY

      Polyhedron
    36. KADREV DN; ANTONOV AN; STOITSOV MV; DIMITROVA SS
      NATURAL ORBITALS AND ELECTRON ELASTIC MAGNETIC SCATTERING BY NUCLEI

      International journal of modern physics E
    37. MUHLHAUSER M; GASTREICH M; MARIAN CM; JUNGERMANN H; JANSEN M
      STRUCTURAL-PROPERTIES OF [(TRICHLOROSILYL)AMINO]DICHLOROBORANE

      Journal of physical chemistry
    38. LINTI G
      CHEMISTRY OF GALLIUM .6. TRIS(TRIMETHYLSI LYL)SILYLGALLIUM(I) - AN EXPERIMENTAL AND THEORETICAL-STUDY

      Journal of organometallic chemistry
    39. MODL M; DOLG M; FULDE P; STOLL H
      ANALYSIS OF LARGE-SCALE MULTI-CONFIGURATION SELF-CONSISTENT-FIELD WAVE-FUNCTIONS BY EXPECTATION VALUES OF LOCAL OPERATORS

      The Journal of chemical physics
    40. ZDETSIS AD; FROUDAKIS G; MUHLHAUSER M; THUMNEL H
      AB-INITIO STUDY OF ELECTRONIC, STRUCTURAL, AND VIBRATIONAL PROPERTIESOF THE SI4C CLUSTER

      The Journal of chemical physics
    41. ROGERS FJ; SWENSON FJ; IGLESIAS CA
      OPAL EQUATION-OF-STATE TABLES FOR ASTROPHYSICAL APPLICATIONS

      The Astrophysical journal
    42. HASER M
      CHARACTERIZATION OF ELECTRONIC-STRUCTURE IN MOLECULES BY ONE-CENTER EXPANSION TECHNIQUES - NO 3-CENTER 4-ELECTRON BOND IN PF5

      Journal of the American Chemical Society
    43. ANTONOV AN; STOITSOV MV; GAIDAROV MK; DIMITROVA SS; HODGSON PE
      THE HOLE SPECTRAL-FUNCTION AND THE RELATIONSHIP BETWEEN OVERLAP FUNCTIONS, NATURAL ORBITALS AND THE ONE-BODY DENSITY-MATRIX IN NUCLEI

      Journal of physics. G, Nuclear and particle physics
    44. GULKAROV IS; NIGAM BP
      CHARGE-DENSITIES OF THE NUCLEI SR-86, Y-89, MO-92, SN-118, AND SM-152AND THE PROTON OCCUPANCIES OF THE SHELLS 2S, 2P, 1G, AND 1H

      Physical review. C. Nuclear physics
    45. PLASS W; STOLL H; PREUSS H; SAVIN A
      AN AB-INITIO INVESTIGATION OF THE MOLECULES X(2), CUX, CU(2)X AND CUX(2) (X=SI,GE, AND SN)

      Journal of molecular structure. Theochem
    46. HILL JR; SAUER J
      MOLECULAR MECHANICS POTENTIAL FOR SILICA AND ZEOLITE CATALYSTS BASED ON AB-INITIO CALCULATIONS .2. ALUMINOSILICATES

      Journal of physical chemistry
    47. FROUDAKIS GE; MUHLHAUSER M; ZDETSIS AD
      THEORETICAL-STUDY OF THE SI3C2 CLUSTER

      Chemical physics letters
    48. OCHSENFELD C; AHLRICHS R
      AB-INITIO STUDY OF ALKALI-HALIDE CLUSTERS WITH AN ALKALI EXCESS - M(13)X(12), [M(13)X(12)](+), [M(14)X(12)](+), [M(14)X(12)](2+), AND [M(23)X(22)](+)

      Berichte der Bunsengesellschaft fur Physikalische Chemie
    49. KUTNER R; PRZENIOSLO R; KWIATKOWSKI M
      QUANTUM STATISTICS AND DISCRETENESS - DIFFERENCES BETWEEN THE CANONICAL AND GRAND-CANONICAL ENSEMBLES FOR A FERMIONIC LATTICE-GAS

      Annalen der Physik
    50. KRUGER K; GROSSMANN G; FLEISCHER U; FRANKE R; KUTZELNIGG W
      AB-INITIO IGLO CALCULATIONS OF P-31 NMR SHIELDING TENSORS OF THIOPHOSPHORYL COMPOUNDS .1. DITHIADIPHOSPHETANES AND DITHIOXOPHOSPHORANES

      Magnetic resonance in chemistry
    51. ANTONOV AN; STOITSOV MV; MARINOVA LP; GRYPEOS ME; LALAZISSIS GA; YPSILANTIS KN
      GENERATOR-COORDINATE METHOD CALCULATIONS FOR HE-4 AND O-16 NUCLEI

      Physical review. C. Nuclear physics
    52. GRABMAYR P; MONDRY A; WAGNER GJ; WOLDT P; BERG GPA; LISANTTI J; MILLER DW; NANN H; STEPHENSON EJ
      3S-PROTON OCCUPANCIES IN HG-204 AND PB-206

      Physical review. C. Nuclear physics
    53. MUHLHAUSER M; FROUDAKIS G; ZDETSIS A; ENGELS B; FLYTZANIS N; PEYERIMHOFF SD
      AB-INITIO INVESTIGATION OF THE STABILITY OF SI(3)C(3) CLUSTERS AND THEIR STRUCTURAL AND BONDING FEATURES

      Zeitschrift fur Physik. D, Atoms, molecules and clusters
    54. HILL JR; SAUER J
      MOLECULAR MECHANICS POTENTIAL FOR SILICA AND ZEOLITE CATALYSTS BASED ON AB-INITIO CALCULATIONS .1. DENSE AND MICROPOROUS SILICA

      Journal of physical chemistry
    55. MEISTER J; SCHWARZ WHE
      PRINCIPAL COMPONENTS OF IONICITY

      Journal of physical chemistry
    56. FROUDAKIS G; ZDETSIS A; MUHLHAUSER M; ENGELS B; PEYERIMHOFF SD
      A COMPARATIVE AB-INITIO STUDY OF THE SI2C4, SI3C3, AND SI4C2 CLUSTERS

      The Journal of chemical physics
    57. BAR MR; SAUER J
      AB-INITIO CALCULATIONS OF THE STRUCTURE AND PROPERTIES OF DISILOXANE - THE EFFECT OF ELECTRON CORRELATION AND BASIS-SET EXTENSION

      Chemical physics letters
    58. BACSKAY GB; CRAW JS
      QUANTUM-CHEMICAL STUDY OF THE TRIMETHYLAMINE HYDROGEN-CHLORIDE COMPLEX

      Chemical physics letters
    59. CRAW JS; BACSKAY GB; HUSH NS
      STRETCHED MOLECULAR-HYDROGEN COMPLEXES OF OSMIUM(II) - A QUANTUM-CHEMICAL STUDY OF THE INFLUENCE OF THE TRANS LIGAND ON GEOMETRIES, SPIN-SPIN COUPLING-CONSTANTS, BONDING, AND CHARGE-DISTRIBUTIONS

      Journal of the American Chemical Society
    60. HASER M
      MOLLER-PLESSET (MP2) PERTURBATION-THEORY FOR LARGE MOLECULES

      Theoretica Chimica Acta
    61. DRONSKOWSKI R; BLOCHL PE
      CRYSTAL ORBITAL HAMILTON POPULATIONS (COHP) - ENERGY-RESOLVED VISUALIZATION OF CHEMICAL BONDING IN SOLIDS BASED ON DENSITY-FUNCTIONAL CALCULATIONS

      Journal of physical chemistry
    62. ZENG J; HUSH NS; REIMERS JR
      SOLVENT EFFECTS ON MOLECULAR-SPECTRA .3. ABSORPTION TO AND EMISSION FROM THE LOWEST SINGLET (N,PI-ASTERISK) STATE OF DILUTE PYRIMIDINE IN WATER

      The Journal of chemical physics
    63. CURTISS LA; SCHOLZ G
      THE VAPOR-PHASE COMPLEX HF-ALF3 - A NEW ABINITIO MOLECULAR-ORBITAL STUDY

      Chemical physics letters


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Documento generato il 23/01/21 alle ore 09:09:01