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 'PRACTICAL TOOL' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 76 riferimenti
Selezionare un intervallo

Per ulteriori informazioni selezionare i riferimenti di interesse.

    1. Handzlik, J; Ogonowski, J
      Theoretical study on ethene metathesis proceeding on Mo-VI and Mo-IV methylidene centres of heterogeneous molybdena-alumina catalyst

      JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
    2. Boulet, P; Buchs, M; Chermette, H; Daul, C; Gilardoni, F; Rogemond, F; Schlapfer, CW; Weber, J
      DFT investigation of metal complexes containing a nitrosyl ligand. 1. Ground state and metastable states

      JOURNAL OF PHYSICAL CHEMISTRY A
    3. Su, MD; Chu, SY
      Theoretical study of the oxidative addition of 16-electron d(4) [n]-metallocenophane complexes with methane

      JOURNAL OF PHYSICAL CHEMISTRY A
    4. Decker, SA; Cundari, TR
      DFT study of the ethylene hydroformylation catalytic cycle employing a HRh(PH3)(2)(CO) model catalyst

      ORGANOMETALLICS
    5. Plattner, DA; Feichtinger, D; El-Bahraoui, J; Wiest, O
      Coordination chemistry of manganese-salen complexes studied by electrospray tandem mass spectrometry: the significance of axial ligands

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    6. Jaspart, JP
      General report: session on connections

      JOURNAL OF CONSTRUCTIONAL STEEL RESEARCH
    7. Joanteguy, S; Pfister-Guillouzo, G; Chermette, H
      Assessment of density functional methods for the calculation of ionizationpotentials of unsaturated molecules

      JOURNAL OF PHYSICAL CHEMISTRY A
    8. Bickelhaupt, FM; Diefenbach, A; de Visser, SP; de Koning, LJ; Nibbering, NMM
      Nature of the three-electron bond in H2S therefore SH2+

      JOURNAL OF PHYSICAL CHEMISTRY A
    9. Bickelhaupt, FM; Bickelhaupt, F
      1,4-Diphosphabutadiyne: A realistic target for synthesis? A theoretical investigation of C2P2, C2N2, [Cr(CO)(5)PCCP], and [(CO)(5)Cr(PCCP)Cr(CO)(5)]

      CHEMISTRY-A EUROPEAN JOURNAL
    10. Gusev, D; Llamazares, A; Artus, G; Jacobsen, H; Berke, H
      Classical and nonclassical nitrosyl hydride complexes of rhenium in various oxidation states

      ORGANOMETALLICS
    11. Park, K; Lee, S; Lee, Y
      Computational study of medium-sized cumulenones, H2CnO (n=3-7)

      BULLETIN OF THE KOREAN CHEMICAL SOCIETY
    12. Patchkovskii, S; Ziegler, T
      Prediction of electron paramagnetic resonance g-tensors of transition metal complexes using density functional theory: First applications to some axial d(1)MEX(4) systems

      JOURNAL OF CHEMICAL PHYSICS
    13. Schreckenbach, G
      The Fe-57 nuclear magnetic resonance shielding in ferrocene revisited. A density-functional study of orbital energies, shielding mechanisms, and the influence of the exchange-correlation functional

      JOURNAL OF CHEMICAL PHYSICS
    14. Zybill, CE; Huang, W
      Formation of FeSi and FeSi, films from cis-Fe(SiCl3)(2)(CO)(4) by MOCVD - precursor versus substrate control

      INORGANICA CHIMICA ACTA
    15. Su, MD; Chu, SY
      A correlation between C-H bond activation barrier and singlet-tripet energy gap of transition metal complex-density functional study on CpML insertion into CH4

      JOURNAL OF THE CHINESE CHEMICAL SOCIETY
    16. RE N; SGAMELLOTTI A; CEROFOLINI G
      THEORETICAL-ANALYSIS OF ETHYLENE ADDUCTS TO ION-BOMBARDED POROUS SILICA

      International journal of mass spectrometry and ion processes
    17. RICE BM; PAI SV; CHABALOWSKI CF
      PERFORMANCE OF DENSITY-FUNCTIONAL THEORY ON THE POTENTIAL-ENERGY SURFACE OF THE H+OCS SYSTEM

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    18. Bottoni, A
      Theoretical study of the hydrogen and chlorine abstraction from chloromethanes by silyl and trichlorosilyl radicals: A comparison between the Hartree-Fock method, perturbation theory, and density functional theory

      JOURNAL OF PHYSICAL CHEMISTRY A
    19. NIEUWENHUIZEN PJ; EHLERS AW; HOFSTRAAT JW; JANSE SR; NIELEN MWF; REEDIJK J; BAERENDS EJ
      THE FIRST THEORETICAL AND EXPERIMENTAL PROOF OF POLYTHIOCARBAMATOZINC(II) COMPLEXES, CATALYSTS FOR SULFUR VULCANIZATION

      Chemistry (Weinheim)
    20. Huang, W; Zybill, CE; Luo, L; Hieringer, W; Huang, HH
      In situ UPS study of the formation of FeSi films from cis-Fe(SiCl3)(2)(CO)(4)

      ORGANOMETALLICS
    21. Monteyne, K; Ziegler, T
      The [2+2] addition of ethylene to metal-ligand multiple bonds: A density functional study of Mo(E)OCl2

      ORGANOMETALLICS
    22. Weyland, T; Costuas, K; Mari, A; Halet, JF; Lapinte, C
      [(Cp*)(dppe)Fe(III)-](+) units bridged through 1,3-diethynylbenzene and 1,3,5-triethynylbenzene spacers: Ferromagnetic metal-metal exchange interaction

      ORGANOMETALLICS
    23. SCHRECKENBACH G; HAY PJ; MARTIN RL
      THEORETICAL-STUDY OF STABLE TRANS AND CIS ISOMERS IN [UO2(OH)(4)](2-)USING RELATIVISTIC DENSITY-FUNCTIONAL THEORY

      Inorganic chemistry
    24. Ogliaro, F; Cordier, S; Halet, JF; Perrin, C; Saillard, JY; Sergent, M
      Detailed structural and theoretical studies of the bonding in edge-bridgedhalide and oxyhalide octahedral niobium and tantalum clusters

      INORGANIC CHEMISTRY
    25. SU MD; CHU SY
      THEORETICAL-MODEL FOR OXIDATIVE ACTIVATION OF THE O-H BOND TO PLATINUM(0) COMPLEXES

      Chemical physics letters
    26. RE N; SGAMELLOTTI A; CEROFOLINI G
      THEORETICAL-ANALYSIS OF CO2 ADDUCTS ON THE NATIVE E'' CENTER IN ION-BOMBARDED POROUS SILICA

      JOURNAL OF PHYSICAL CHEMISTRY B
    27. BERNARDI F; BOTTONI A; CALCINARI M; ROSSI I; ROBB MA
      COMPARISON BETWEEN CASPT2 AND DFT IN THE STUDY OF NI(C2H4)(2) COMPLEXES

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    28. MERRILL GN; GRONERT S; KASS SR
      SYSTEMATIC STUDY OF THE POTENTIAL-ENERGY SURFACE FOR THE BASE-INDUCEDELIMINATION-REACTION OF FLUORIDE-ION WITH ETHYL FLUORIDE USING DENSITY-FUNCTIONAL THEORY

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    29. BERNARDI F; BOTTONI A
      POLAR EFFECT IN HYDROGEN ABSTRACTION REACTIONS FROM HALO-SUBSTITUTED METHANES BY METHYL RADICAL - A COMPARISON BETWEEN HARTREE-FOCK, PERTURBATION, AND DENSITY-FUNCTIONAL THEORIES

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    30. SINCLAIR PE; CATLOW CRA
      DENSITY-FUNCTIONAL THEORY CALCULATIONS OF ADSORPTION AND REACTIVITY OF METHANOL AT ALUMINOSILICATE BRONSTED ACID CENTERS

      Journal of the Chemical Society. Faraday transactions
    31. JACOBSEN H; BERKE H
      A DENSITY-FUNCTIONAL STUDY OF [FE(PR3)(4)H-3](- COMPARING MODEL COMPOUNDS (R=H) WITH REAL MOLECULES (R=CH3)() ISOMERS )

      Chemistry
    32. BRAY MR; DEETH RJ
      COMPUTER MODELING OF ELECTRON-PARAMAGNETIC RESONANCE-ACTIVE MOLYBDENUM(V) SPECIES IN XANTHINE-OXIDASE

      Journal of the Chemical Society. Dalton transactions
    33. DANCE IG; FISHER KJ
      DENSITY-FUNCTIONAL CALCULATIONS OF ELECTRONIC-STRUCTURE, GEOMETRIC STRUCTURE AND STABILITY FOR MOLECULAR MANGANESE SULFIDE CLUSTERS

      Journal of the Chemical Society. Dalton transactions
    34. FERNANDEZ FJ; GOMEZSAL P; MANZANERO A; ROYO P; JACOBSEN H; BERKE H
      BETA-HYDROGEN-CONTAINING ZIRCONIUM ALKYLS WITH THE DOUBLY-BRIDGED BIS(DIMETHYLSILANEDIYL)DICYCLOPENTADIENYL LIGAND - X-RAY MOLECULAR-STRUCTURES OF [ZR((SIME2)(2)(ETA(5)-C5H3)(2))CLET] AND [ZR((SIME2)(2)(ETA(5)-C5H3)(2))ET](2)(MU-CH2=CH2)

      Organometallics
    35. NOVAK I; HUANG W; LUO L; HUANG HH; ANG HG; ZYBILL CE
      UPS STUDY OF COMPOUNDS WITH METAL-SILICON BONDS - M(CO)(N)SICL3 (M=CO, MN, N=4, 5) AND FE(CO)(4)(SICL3)(2)

      Organometallics
    36. DENG LQ; ZIEGLER T
      THEORETICAL-STUDY OF THE OXIDATION OF ALCOHOL TO ALDEHYDE BY D(0) TRANSITION-METAL-OXO COMPLEXES - COMBINED APPROACH BASED ON DENSITY-FUNCTIONAL THEORY AND THE INTRINSIC REACTION COORDINATE METHOD

      Organometallics
    37. BUHL M
      SUBSTITUENT EFFECTS ON RH-103 NMR CHEMICAL-SHIFTS AND REACTIVITIES - A DENSITY-FUNCTIONAL STUDY

      Organometallics
    38. MCGRADY JE; LOVELL T; STRANGER R; HUMPHREY MG
      BONDING OF ETA(1)-ACETYLIDE LIGANDS TO ELECTRON-RICH RUTHENIUM CENTERS - CAN ELECTRON-WITHDRAWING LIGANDS INDUCE SIGNIFICANT METAL-TO-LIGAND BACK-BONDING

      Organometallics
    39. TORRENT M; DENG LQ; DURAN M; SOLA M; ZIEGLER T
      DENSITY-FUNCTIONAL STUDY OF THE [2-CYCLOADDITION AND [2+3]-CYCLOADDITION MECHANISMS FOR THE OSMIUM-CATALYZED DIHYDROXYLATION OF OLEFINS(2])

      Organometallics
    40. VANWULLEN C
      MOLECULAR-STRUCTURE AND BINDING-ENERGIES OF MONOSUBSTITUTED HEXACARBONYLS OF CHROMIUM, MOLYBDENUM, AND TUNGSTEN - RELATIVISTIC DENSITY-FUNCTIONAL STUDY

      Journal of computational chemistry
    41. DAI DD; LI LM
      STUDY ON EUROPIUM CHALCOGENIDES BY MEANS OF DENSITY-FUNCTIONAL THEORY

      Journal of molecular structure. Theochem
    42. ADAMO C; LELJ F
      A DENSITY-FUNCTIONAL STUDY OF BONDING OF WATER TO COPPER AND NICKEL ATOMS

      Journal of molecular structure. Theochem
    43. SCHRECKENBACH G; ZIEGLER T
      CALCULATION OF NMR SHIELDING TENSORS BASED ON DENSITY-FUNCTIONAL THEORY AND A SCALAR RELATIVISTIC PAULI-TYPE HAMILTONIAN - THE APPLICATION TO TRANSITION-METAL COMPLEXES

      International journal of quantum chemistry
    44. EHLERS AW; RUIZMORALES Y; BAERENDS EJ; ZIEGLER T
      DISSOCIATION-ENERGIES, VIBRATIONAL FREQUENCIES, AND C-13 NMR CHEMICAL-SHIFTS OF THE 18-ELECTRON SPECIES [M(CO)(6)](N) (M = HF-IR, MO, TC, RU, CR, MN, FE) - A DENSITY-FUNCTIONAL STUDY

      Inorganic chemistry
    45. BELANZONI P; FANTACCI S; RE N; ROSI M; SGAMELLOTTI A; FLORIANI C
      OLIGOMERIZATION OF THE PH3CUC=CCUPH3 ACETYLIDE TOWARD THE FORMATION OF (PH3CUC)(N) (N=4, 6, 8) METAL CARBIDES - A THEORETICAL-STUDY BASED ON DENSITY-FUNCTIONAL THEORY

      Inorganic chemistry
    46. JACOBSEN H; BERKE H
      ISOMERISM OF TRANSITION METAL POLYHYDRIDE COMPLEXES - A DENSITY-FUNCTIONAL STUDY OF THE SYSTEMS [MH3(PME3)(4)](+) (M=FE, RU, OS)

      Chemische Berichte
    47. HERTWIG RH; KOCH W
      ON THE PARAMETERIZATION OF THE LOCAL CORRELATION FUNCTIONAL - WHAT ISBECKE-3-LYP

      Chemical physics letters
    48. WU YD; PENG ZH
      THEORETICAL-STUDIES ON ALKENE ADDITION TO MOLYBDENUM ALKYLIDENES

      Journal of the American Chemical Society
    49. SU MD; CHU SY
      AN ENERGETICALLY FEASIBLE MECHANISM FOR THE ACTIVATION OF THE C-H BOND BY THE 16-ELECTRON CPM(PH3)(CH3)(- A THEORETICAL-STUDY() (M=RH, IR) COMPLEX )

      Journal of the American Chemical Society
    50. BOTTONI A
      THEORETICAL-STUDY OF THE ADDITION OF ALKYL AND HALOGENOALKYL RADICALSTO THE ETHYLENE DOUBLE-BOND - A COMPARISON BETWEEN HARTREE-FOCK, PERTURBATION-THEORY AND DENSITY-FUNCTIONAL THEORY

      Perkin transactions. 2
    51. TOBISCH S; BOGEL H; TAUBE R
      MECHANISTIC STUDIES OF THE 1,4-CIS POLYMERIZATION OF BUTADIENE ACCORDING TO THE PI-ALLYL INSERTION MECHANISM .1. DENSITY-FUNCTIONAL STUDY OF THE C-C BOND FORMATION REACTION IN CATIONIC (ETA(3)-ALLYL)(ETA(2)- ETA(4)-BUTADIENE)NICKEL(II) COMPLEXES [NI(C3H5)(C4H6)](+) AND [NI(C3H5)(C4H6)(C2H4)](+)/

      Organometallics
    52. MCGRADY JE; STRANGER R; BOWN M; BENNETT MA
      LINKAGE ISOMERISM IN COMPLEXES OF O-XYLYLENE - DENSITY-FUNCTIONAL STUDY OF THE STRUCTURE AND BONDING IN ENDO-RU(PH3)(3)(O-XYLYLENE) AND EXO-RU(PH3)(3)(O-XYLYLENE)

      Organometallics
    53. SOLA M; ZIEGLER T
      THEORETICAL-STUDY ON ACETALDEHYDE AND ETHANOL ELIMINATION FROM THE HYDROGENATION OF CH3(O)CCO(CO)(3)

      Organometallics
    54. JURSIC BS
      DENSITY-FUNCTIONAL GAUSSIAN-TYPE ORBITAL APPROACH IN THEORETICAL-STUDY OF S2F2 ISOMERIZATION

      Journal of computational chemistry
    55. TORRENT M; DURAN M; SOLA M
      AN ASSESSMENT OF DENSITY-FUNCTIONAL THEORY ON EVALUATING ACTIVATION BARRIERS FOR SMALL ORGANIC GAS-PHASE REARRANGEMENT REACTIONS

      Journal of molecular structure. Theochem
    56. PHILIPSEN PHT; BAERENDS EJ
      COHESIVE ENERGY OF 3D TRANSITION-METALS - DENSITY-FUNCTIONAL THEORY ATOMIC AND BULK CALCULATIONS

      Physical review. B, Condensed matter
    57. BORONAT M; VIRUELA P; CORMA A
      A THEORETICAL-STUDY ON THE MECHANISM OF THE SUPERACID-CATALYZED UNIMOLECULAR ISOMERIZATION OF N-ALKANES AND N-ALKENES - COMPARISON BETWEEN AB-INITIO AND DENSITY-FUNCTIONAL RESULTS

      Journal of physical chemistry
    58. GREEN WH; GORUN SM; FITZGERALD G; FOWLER PW; CEULEMANS A; TITECA BC
      ELECTRONIC-STRUCTURES AND GEOMETRIES OF C-60 ANIONS VIA DENSITY-FUNCTIONAL CALCULATIONS

      Journal of physical chemistry
    59. BORVE KJ; JENSEN VR
      AN INVESTIGATION OF THE QUANTUM-CHEMICAL DESCRIPTION OF THE ETHYLENICDOUBLE-BOND IN REACTIONS .1. THE ELECTROPHILIC ADDITION OF HYDROCHLORIC-ACID TO ETHYLENE

      The Journal of chemical physics
    60. SEMINARIO JM; POLITZER P; SOSCUN HJ; ZACARIAS AG; CASTRO M
      REACTION ENERGETICS OF TETRAHEDRANE AND OTHER HYDROCARBONS - AB-INITIO AND DENSITY-FUNCTIONAL TREATMENTS

      International journal of quantum chemistry
    61. JURSIC B; ZDRAVKOVSKI Z
      DFT STUDY OF THE DIELS-ALDER REACTIONS BETWEEN ETHYLENE WITH BUTA-1,3-DIENE AND CYCLOPENTADIENE

      Perkin transactions. 2
    62. RINCON L; TERRA J; GUENZBURGER D; SANCHEZDELGADO RA
      THEORETICAL-STUDY OF THE PYRAMIDAL GEOMETRY AROUND THE SULFUR IN THE S-BOUND MODE OF COORDINATION OF THIOPHENE TO THE [CP(CO)(2)FE](+) FRAGMENT

      Organometallics
    63. ZIEGLER T; LI J
      DENSITY-FUNCTIONAL STUDY OF C-H AND O-H ACTIVATION AND METHANOL OXIDATION BY CHROMYL CHLORIDE

      Organometallics
    64. HABIBOLLAHZADEH D; GRICE ME; CONCHA MC; MURRAY JS; POLITZER P
      NONLOCAL DENSITY-FUNCTIONAL CALCULATION OF GAS-PHASE HEATS OF FORMATION

      Journal of computational chemistry
    65. STANTON RV; HARTSOUGH DS; MERZ KM
      AN EXAMINATION OF A DENSITY-FUNCTIONAL MOLECULAR MECHANICAL COUPLED POTENTIAL

      Journal of computational chemistry
    66. BLASZKOWSKI SR; VANSANTEN RA
      DENSITY-FUNCTIONAL THEORY CALCULATIONS OF THE ACTIVATION OF METHANOL BY A BRONSTED ZEOLITIC PROTON

      Journal of physical chemistry
    67. ZHANG Q; BELL R; TRUONG TN
      AB-INITIO AND DENSITY-FUNCTIONAL THEORY STUDIES OF PROTON-TRANSFER REACTIONS IN MULTIPLE HYDROGEN-BOND SYSTEMS

      Journal of physical chemistry
    68. WU YD; LAI DKW
      TRANSITION STRUCTURE FOR THE EPOXIDATION MEDIATED BY TITANIUM(IV) PEROXIDE - A DENSITY-FUNCTIONAL STUDY

      Journal of organic chemistry
    69. JURSIC BS
      HYBRID DENSITY-FUNCTIONAL THEORY STUDY OF PROTON-TRANSFER BETWEEN METHANE AND METHYL RADICAL

      Chemical physics letters
    70. WU YD; LAI DKW
      A DENSITY-FUNCTIONAL STUDY ON THE STEREOCONTROL OF THE SHARPLESS EPOXIDATION

      Journal of the American Chemical Society
    71. WOO TK; FAN L; ZIEGLER T
      A DENSITY-FUNCTIONAL STUDY OF CHAIN GROWING AND CHAIN TERMINATING STEPS IN OLEFIN POLYMERIZATION BY METALLOCENE AND CONSTRAINED GEOMETRY CATALYSTS

      Organometallics
    72. ZIEGLER T; FOLGA E
      A DENSITY-FUNCTIONAL STUDY ON SIGMA-BOND METATHESIS REACTIONS OF POSSIBLE IMPORTANCE IN DEHYDROGENATIVE SILANE POLYMERIZATION

      Journal of organometallic chemistry
    73. STANTON RV; MERZ KM
      DENSITY-FUNCTIONAL STUDY OF SYMMETRICAL PROTON TRANSFERS

      The Journal of chemical physics
    74. HARVEY PD; HUBIG SM; ZIEGLER T
      SPECTROSCOPIC AND PHOTOPHYSICAL INVESTIGATIONS OF THE UNSATURATED CYCLIC TRINUCLEAR CLUSTERS M3(DPPM)3CO2- EVIDENCE FOR EXCITED-STATE GUEST-HOST CHEMISTRY( (M=PD, PT) )

      Inorganic chemistry
    75. DEETH RJ
      IMPACT ON LIGAND-FIELD THEORY OF THE REAL GROUND-STATE FOR CUCL2

      Journal of the Chemical Society. Dalton transactions
    76. ZIEGLER T; CAVALLO L; BERCES A
      DENSITY-FUNCTIONAL STUDY ON THE ELECTRONIC AND MOLECULAR-STRUCTURE OFTHE HYDROFORMYLATION CATALYST HCO(CO)3

      Organometallics


ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 25/01/21 alle ore 19:30:54