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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
   
   J. Handzlik e J. Ogonowski, "Theoretical study on ethene metathesis proceeding on Mo-VI and Mo-IV methylidene centres of heterogeneous molybdena-alumina catalyst", J MOL CAT A, 175(1-2), 2001, pp. 215-225
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
   
   P. Boulet et al., "DFT investigation of metal complexes containing a nitrosyl ligand. 1. Ground state and metastable states", J PHYS CH A, 105(39), 2001, pp. 8991-8998
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
   
   M.D. Su e S.Y. Chu, "Theoretical study of the oxidative addition of 16-electron d(4) [n]-metallocenophane complexes with methane", J PHYS CH A, 105(14), 2001, pp. 3591-3597
4. Decker, SA; Cundari, TR
   DFT study of the ethylene hydroformylation catalytic cycle employing a HRh(PH3)(2)(CO) model catalyst
   ORGANOMETALLICS
   
   S.A. Decker e T.R. Cundari, "DFT study of the ethylene hydroformylation catalytic cycle employing a HRh(PH3)(2)(CO) model catalyst", ORGANOMETAL, 20(13), 2001, pp. 2827-2841
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
   
   D.A. Plattner et al., "Coordination chemistry of manganese-salen complexes studied by electrospray tandem mass spectrometry: the significance of axial ligands", INT J MASS, 196, 2000, pp. 351-362
6. Jaspart, JP
   General report: session on connections
   JOURNAL OF CONSTRUCTIONAL STEEL RESEARCH
   
   J.P. Jaspart, "General report: session on connections", J CONSTR ST, 55(1-3), 2000, pp. 69-89
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
   
   S. Joanteguy et al., "Assessment of density functional methods for the calculation of ionizationpotentials of unsaturated molecules", J PHYS CH A, 103(18), 1999, pp. 3505-3511
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
   
   F.M. Bickelhaupt et al., "Nature of the three-electron bond in H2S therefore SH2+", J PHYS CH A, 102(47), 1999, pp. 9549-9553
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
   
   F.M. Bickelhaupt e F. Bickelhaupt, "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)]", CHEM-EUR J, 5(1), 1999, pp. 162-174
10. Gusev, D; Llamazares, A; Artus, G; Jacobsen, H; Berke, H
    Classical and nonclassical nitrosyl hydride complexes of rhenium in various oxidation states
    ORGANOMETALLICS
    
    D. Gusev et al., "Classical and nonclassical nitrosyl hydride complexes of rhenium in various oxidation states", ORGANOMETAL, 18(1), 1999, pp. 75-89
11. Park, K; Lee, S; Lee, Y
    Computational study of medium-sized cumulenones, H2CnO (n=3-7)
    BULLETIN OF THE KOREAN CHEMICAL SOCIETY
    
    K. Park et al., "Computational study of medium-sized cumulenones, H2CnO (n=3-7)", B KOR CHEM, 20(7), 1999, pp. 809-814
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
    
    S. Patchkovskii e T. Ziegler, "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", J CHEM PHYS, 111(13), 1999, pp. 5730-5740
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
    
    G. Schreckenbach, "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", J CHEM PHYS, 110(24), 1999, pp. 11936-11949
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
    
    C.E. Zybill e W. Huang, "Formation of FeSi and FeSi, films from cis-Fe(SiCl3)(2)(CO)(4) by MOCVD - precursor versus substrate control", INORG CHIM, 291(1-2), 1999, pp. 380-387
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
    
    M.D. Su e S.Y. Chu, "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", J CHIN CHEM, 46(3), 1999, pp. 403-407
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
    
    N. Re et al., "THEORETICAL-ANALYSIS OF ETHYLENE ADDUCTS TO ION-BOMBARDED POROUS SILICA", International journal of mass spectrometry and ion processes, 180, 1998, pp. 27-42
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
    
    B.M. Rice et al., "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, 102(35), 1998, pp. 6950-6956
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
    
    A. Bottoni, "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", J PHYS CH A, 102(49), 1998, pp. 10142-10150
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)
    
    P.J. Nieuwenhuizen et al., "THE FIRST THEORETICAL AND EXPERIMENTAL PROOF OF POLYTHIOCARBAMATOZINC(II) COMPLEXES, CATALYSTS FOR SULFUR VULCANIZATION", Chemistry (Weinheim), 4(9), 1998, pp. 1816-1821
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
    
    W. Huang et al., "In situ UPS study of the formation of FeSi films from cis-Fe(SiCl3)(2)(CO)(4)", ORGANOMETAL, 17(26), 1998, pp. 5825-5829
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
    
    K. Monteyne e T. Ziegler, "The [2+2] addition of ethylene to metal-ligand multiple bonds: A density functional study of Mo(E)OCl2", ORGANOMETAL, 17(26), 1998, pp. 5901-5907
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
    
    T. Weyland et al., "[(Cp*)(dppe)Fe(III)-](+) units bridged through 1,3-diethynylbenzene and 1,3,5-triethynylbenzene spacers: Ferromagnetic metal-metal exchange interaction", ORGANOMETAL, 17(25), 1998, pp. 5569-5579
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
    
    G. Schreckenbach et al., "THEORETICAL-STUDY OF STABLE TRANS AND CIS ISOMERS IN [UO2(OH)(4)](2-)USING RELATIVISTIC DENSITY-FUNCTIONAL THEORY", Inorganic chemistry, 37(17), 1998, pp. 4442-4451
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
    
    F. Ogliaro et al., "Detailed structural and theoretical studies of the bonding in edge-bridgedhalide and oxyhalide octahedral niobium and tantalum clusters", INORG CHEM, 37(24), 1998, pp. 6199-6207
25. SU MD; CHU SY
    THEORETICAL-MODEL FOR OXIDATIVE ACTIVATION OF THE O-H BOND TO PLATINUM(0) COMPLEXES
    Chemical physics letters
    
    M.D. Su e S.Y. Chu, "THEORETICAL-MODEL FOR OXIDATIVE ACTIVATION OF THE O-H BOND TO PLATINUM(0) COMPLEXES", Chemical physics letters, 282(1), 1998, pp. 25-28
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
    
    N. Re et al., "THEORETICAL-ANALYSIS OF CO2 ADDUCTS ON THE NATIVE E'' CENTER IN ION-BOMBARDED POROUS SILICA", JOURNAL OF PHYSICAL CHEMISTRY B, 101(47), 1997, pp. 9695-9702
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
    
    F. Bernardi et al., "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, 101(35), 1997, pp. 6310-6314
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
    
    G.N. Merrill et al., "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, 101(2), 1997, pp. 208-218
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
    
    F. Bernardi e A. Bottoni, "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, 101(10), 1997, pp. 1912-1919
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
    
    P.E. Sinclair e C.R.A. Catlow, "DENSITY-FUNCTIONAL THEORY CALCULATIONS OF ADSORPTION AND REACTIVITY OF METHANOL AT ALUMINOSILICATE BRONSTED ACID CENTERS", Journal of the Chemical Society. Faraday transactions, 93(2), 1997, pp. 333-345
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
    
    H. Jacobsen e H. Berke, "A DENSITY-FUNCTIONAL STUDY OF [FE(PR3)(4)H-3](- COMPARING MODEL COMPOUNDS (R=H) WITH REAL MOLECULES (R=CH3)() ISOMERS )", Chemistry, 3(6), 1997, pp. 881-886
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
    
    M.R. Bray e R.J. Deeth, "COMPUTER MODELING OF ELECTRON-PARAMAGNETIC RESONANCE-ACTIVE MOLYBDENUM(V) SPECIES IN XANTHINE-OXIDASE", Journal of the Chemical Society. Dalton transactions, (21), 1997, pp. 4005-4009
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
    
    I.G. Dance e K.J. Fisher, "DENSITY-FUNCTIONAL CALCULATIONS OF ELECTRONIC-STRUCTURE, GEOMETRIC STRUCTURE AND STABILITY FOR MOLECULAR MANGANESE SULFIDE CLUSTERS", Journal of the Chemical Society. Dalton transactions, (15), 1997, pp. 2563-2575
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
    
    F.J. Fernandez et al., "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, 16(8), 1997, pp. 1553-1561
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
    
    I. Novak et al., "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, 16(8), 1997, pp. 1567-1572
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
    
    L.Q. Deng e T. Ziegler, "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, 16(4), 1997, pp. 716-724
37. BUHL M
    SUBSTITUENT EFFECTS ON RH-103 NMR CHEMICAL-SHIFTS AND REACTIVITIES - A DENSITY-FUNCTIONAL STUDY
    Organometallics
    
    M. Buhl, "SUBSTITUENT EFFECTS ON RH-103 NMR CHEMICAL-SHIFTS AND REACTIVITIES - A DENSITY-FUNCTIONAL STUDY", Organometallics, 16(2), 1997, pp. 261-267
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
    
    J.E. Mcgrady et al., "BONDING OF ETA(1)-ACETYLIDE LIGANDS TO ELECTRON-RICH RUTHENIUM CENTERS - CAN ELECTRON-WITHDRAWING LIGANDS INDUCE SIGNIFICANT METAL-TO-LIGAND BACK-BONDING", Organometallics, 16(18), 1997, pp. 4004-4011
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
    
    M. Torrent et al., "DENSITY-FUNCTIONAL STUDY OF THE [2-CYCLOADDITION AND [2+3]-CYCLOADDITION MECHANISMS FOR THE OSMIUM-CATALYZED DIHYDROXYLATION OF OLEFINS(2])", Organometallics, 16(1), 1997, pp. 13-19
40. VANWULLEN C
    MOLECULAR-STRUCTURE AND BINDING-ENERGIES OF MONOSUBSTITUTED HEXACARBONYLS OF CHROMIUM, MOLYBDENUM, AND TUNGSTEN - RELATIVISTIC DENSITY-FUNCTIONAL STUDY
    Journal of computational chemistry
    
    C. Vanwullen, "MOLECULAR-STRUCTURE AND BINDING-ENERGIES OF MONOSUBSTITUTED HEXACARBONYLS OF CHROMIUM, MOLYBDENUM, AND TUNGSTEN - RELATIVISTIC DENSITY-FUNCTIONAL STUDY", Journal of computational chemistry, 18(16), 1997, pp. 1985-1992
41. DAI DD; LI LM
    STUDY ON EUROPIUM CHALCOGENIDES BY MEANS OF DENSITY-FUNCTIONAL THEORY
    Journal of molecular structure. Theochem
    
    D.D. Dai e L.M. Li, "STUDY ON EUROPIUM CHALCOGENIDES BY MEANS OF DENSITY-FUNCTIONAL THEORY", Journal of molecular structure. Theochem, 417(1-2), 1997, pp. 9-17
42. ADAMO C; LELJ F
    A DENSITY-FUNCTIONAL STUDY OF BONDING OF WATER TO COPPER AND NICKEL ATOMS
    Journal of molecular structure. Theochem
    
    C. Adamo e F. Lelj, "A DENSITY-FUNCTIONAL STUDY OF BONDING OF WATER TO COPPER AND NICKEL ATOMS", Journal of molecular structure. Theochem, 389(1-2), 1997, pp. 83-89
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
    
    G. Schreckenbach e T. Ziegler, "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, 61(6), 1997, pp. 899-918
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
    
    A.W. Ehlers et al., "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, 36(22), 1997, pp. 5031-5036
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
    
    P. Belanzoni et al., "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, 36(10), 1997, pp. 2018-2022
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
    
    H. Jacobsen e H. Berke, "ISOMERISM OF TRANSITION METAL POLYHYDRIDE COMPLEXES - A DENSITY-FUNCTIONAL STUDY OF THE SYSTEMS [MH3(PME3)(4)](+) (M=FE, RU, OS)", Chemische Berichte, 130(9), 1997, pp. 1273-1277
47. HERTWIG RH; KOCH W
    ON THE PARAMETERIZATION OF THE LOCAL CORRELATION FUNCTIONAL - WHAT ISBECKE-3-LYP
    Chemical physics letters
    
    R.H. Hertwig e W. Koch, "ON THE PARAMETERIZATION OF THE LOCAL CORRELATION FUNCTIONAL - WHAT ISBECKE-3-LYP", Chemical physics letters, 268(5-6), 1997, pp. 345-351
48. WU YD; PENG ZH
    THEORETICAL-STUDIES ON ALKENE ADDITION TO MOLYBDENUM ALKYLIDENES
    Journal of the American Chemical Society
    
    Y.D. Wu e Z.H. Peng, "THEORETICAL-STUDIES ON ALKENE ADDITION TO MOLYBDENUM ALKYLIDENES", Journal of the American Chemical Society, 119(34), 1997, pp. 8043-8049
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
    
    M.D. Su e S.Y. Chu, "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, 119(23), 1997, pp. 5373-5383
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
    
    A. Bottoni, "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, (9), 1996, pp. 2041-2047
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
    
    S. Tobisch et al., "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, 15(16), 1996, pp. 3563-3571
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
    
    J.E. Mcgrady et al., "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, 15(14), 1996, pp. 3109-3114
53. SOLA M; ZIEGLER T
    THEORETICAL-STUDY ON ACETALDEHYDE AND ETHANOL ELIMINATION FROM THE HYDROGENATION OF CH3(O)CCO(CO)(3)
    Organometallics
    
    M. Sola e T. Ziegler, "THEORETICAL-STUDY ON ACETALDEHYDE AND ETHANOL ELIMINATION FROM THE HYDROGENATION OF CH3(O)CCO(CO)(3)", Organometallics, 15(11), 1996, pp. 2611-2618
54. JURSIC BS
    DENSITY-FUNCTIONAL GAUSSIAN-TYPE ORBITAL APPROACH IN THEORETICAL-STUDY OF S2F2 ISOMERIZATION
    Journal of computational chemistry
    
    B.S. Jursic, "DENSITY-FUNCTIONAL GAUSSIAN-TYPE ORBITAL APPROACH IN THEORETICAL-STUDY OF S2F2 ISOMERIZATION", Journal of computational chemistry, 17(7), 1996, pp. 835-840
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
    
    M. Torrent et al., "AN ASSESSMENT OF DENSITY-FUNCTIONAL THEORY ON EVALUATING ACTIVATION BARRIERS FOR SMALL ORGANIC GAS-PHASE REARRANGEMENT REACTIONS", Journal of molecular structure. Theochem, 362(2), 1996, pp. 163-173
56. PHILIPSEN PHT; BAERENDS EJ
    COHESIVE ENERGY OF 3D TRANSITION-METALS - DENSITY-FUNCTIONAL THEORY ATOMIC AND BULK CALCULATIONS
    Physical review. B, Condensed matter
    
    P.H.T. Philipsen e E.J. Baerends, "COHESIVE ENERGY OF 3D TRANSITION-METALS - DENSITY-FUNCTIONAL THEORY ATOMIC AND BULK CALCULATIONS", Physical review. B, Condensed matter, 54(8), 1996, pp. 5326-5333
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
    
    M. Boronat et al., "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, 100(41), 1996, pp. 16514-16521
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
    
    W.H. Green et al., "ELECTRONIC-STRUCTURES AND GEOMETRIES OF C-60 ANIONS VIA DENSITY-FUNCTIONAL CALCULATIONS", Journal of physical chemistry, 100(36), 1996, pp. 14892-14898
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
    
    K.J. Borve e V.R. Jensen, "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, 105(16), 1996, pp. 6910-6920
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
    
    J.M. Seminario et al., "REACTION ENERGETICS OF TETRAHEDRANE AND OTHER HYDROCARBONS - AB-INITIO AND DENSITY-FUNCTIONAL TREATMENTS", International journal of quantum chemistry, 60(7), 1996, pp. 139-148
61. JURSIC B; ZDRAVKOVSKI Z
    DFT STUDY OF THE DIELS-ALDER REACTIONS BETWEEN ETHYLENE WITH BUTA-1,3-DIENE AND CYCLOPENTADIENE
    Perkin transactions. 2
    
    B. Jursic e Z. Zdravkovski, "DFT STUDY OF THE DIELS-ALDER REACTIONS BETWEEN ETHYLENE WITH BUTA-1,3-DIENE AND CYCLOPENTADIENE", Perkin transactions. 2, (6), 1995, pp. 1223-1226
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
    
    L. Rincon et al., "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, 14(3), 1995, pp. 1292-1296
63. ZIEGLER T; LI J
    DENSITY-FUNCTIONAL STUDY OF C-H AND O-H ACTIVATION AND METHANOL OXIDATION BY CHROMYL CHLORIDE
    Organometallics
    
    T. Ziegler e J. Li, "DENSITY-FUNCTIONAL STUDY OF C-H AND O-H ACTIVATION AND METHANOL OXIDATION BY CHROMYL CHLORIDE", Organometallics, 14(1), 1995, pp. 214-223
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
    
    D. Habibollahzadeh et al., "NONLOCAL DENSITY-FUNCTIONAL CALCULATION OF GAS-PHASE HEATS OF FORMATION", Journal of computational chemistry, 16(5), 1995, pp. 654-658
65. STANTON RV; HARTSOUGH DS; MERZ KM
    AN EXAMINATION OF A DENSITY-FUNCTIONAL MOLECULAR MECHANICAL COUPLED POTENTIAL
    Journal of computational chemistry
    
    R.V. Stanton et al., "AN EXAMINATION OF A DENSITY-FUNCTIONAL MOLECULAR MECHANICAL COUPLED POTENTIAL", Journal of computational chemistry, 16(1), 1995, pp. 113-128
66. BLASZKOWSKI SR; VANSANTEN RA
    DENSITY-FUNCTIONAL THEORY CALCULATIONS OF THE ACTIVATION OF METHANOL BY A BRONSTED ZEOLITIC PROTON
    Journal of physical chemistry
    
    S.R. Blaszkowski e R.A. Vansanten, "DENSITY-FUNCTIONAL THEORY CALCULATIONS OF THE ACTIVATION OF METHANOL BY A BRONSTED ZEOLITIC PROTON", Journal of physical chemistry, 99(30), 1995, pp. 11728-11738
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
    
    Q. Zhang et al., "AB-INITIO AND DENSITY-FUNCTIONAL THEORY STUDIES OF PROTON-TRANSFER REACTIONS IN MULTIPLE HYDROGEN-BOND SYSTEMS", Journal of physical chemistry, 99(2), 1995, pp. 592-599
68. WU YD; LAI DKW
    TRANSITION STRUCTURE FOR THE EPOXIDATION MEDIATED BY TITANIUM(IV) PEROXIDE - A DENSITY-FUNCTIONAL STUDY
    Journal of organic chemistry
    
    Y.D. Wu e D.K.W. Lai, "TRANSITION STRUCTURE FOR THE EPOXIDATION MEDIATED BY TITANIUM(IV) PEROXIDE - A DENSITY-FUNCTIONAL STUDY", Journal of organic chemistry, 60(3), 1995, pp. 673-680
69. JURSIC BS
    HYBRID DENSITY-FUNCTIONAL THEORY STUDY OF PROTON-TRANSFER BETWEEN METHANE AND METHYL RADICAL
    Chemical physics letters
    
    B.S. Jursic, "HYBRID DENSITY-FUNCTIONAL THEORY STUDY OF PROTON-TRANSFER BETWEEN METHANE AND METHYL RADICAL", Chemical physics letters, 244(3-4), 1995, pp. 263-268
70. WU YD; LAI DKW
    A DENSITY-FUNCTIONAL STUDY ON THE STEREOCONTROL OF THE SHARPLESS EPOXIDATION
    Journal of the American Chemical Society
    
    Y.D. Wu e D.K.W. Lai, "A DENSITY-FUNCTIONAL STUDY ON THE STEREOCONTROL OF THE SHARPLESS EPOXIDATION", Journal of the American Chemical Society, 117(45), 1995, pp. 11327-11336
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
    
    T.K. Woo et al., "A DENSITY-FUNCTIONAL STUDY OF CHAIN GROWING AND CHAIN TERMINATING STEPS IN OLEFIN POLYMERIZATION BY METALLOCENE AND CONSTRAINED GEOMETRY CATALYSTS", Organometallics, 13(6), 1994, pp. 2252-2261
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
    
    T. Ziegler e E. Folga, "A DENSITY-FUNCTIONAL STUDY ON SIGMA-BOND METATHESIS REACTIONS OF POSSIBLE IMPORTANCE IN DEHYDROGENATIVE SILANE POLYMERIZATION", Journal of organometallic chemistry, 478(1-2), 1994, pp. 57-65
73. STANTON RV; MERZ KM
    DENSITY-FUNCTIONAL STUDY OF SYMMETRICAL PROTON TRANSFERS
    The Journal of chemical physics
    
    R.V. Stanton e K.M. Merz, "DENSITY-FUNCTIONAL STUDY OF SYMMETRICAL PROTON TRANSFERS", The Journal of chemical physics, 101(8), 1994, pp. 6658-6665
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
    
    P.D. Harvey et al., "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, 33(17), 1994, pp. 3700-3710
75. DEETH RJ
    IMPACT ON LIGAND-FIELD THEORY OF THE REAL GROUND-STATE FOR CUCL2
    Journal of the Chemical Society. Dalton transactions
    
    R.J. Deeth, "IMPACT ON LIGAND-FIELD THEORY OF THE REAL GROUND-STATE FOR CUCL2", Journal of the Chemical Society. Dalton transactions, (7), 1993, pp. 1061-1064
76. ZIEGLER T; CAVALLO L; BERCES A
    DENSITY-FUNCTIONAL STUDY ON THE ELECTRONIC AND MOLECULAR-STRUCTURE OFTHE HYDROFORMYLATION CATALYST HCO(CO)3
    Organometallics
    
    T. Ziegler et al., "DENSITY-FUNCTIONAL STUDY ON THE ELECTRONIC AND MOLECULAR-STRUCTURE OFTHE HYDROFORMYLATION CATALYST HCO(CO)3", Organometallics, 12(9), 1993, pp. 3586-3593