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La ricerca find articoli where soggetti phrase all words 'bond energies' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 803 riferimenti
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    1. Xiao, Y
      Modeling the kinetics and mechanisms of petroleum and natural gas generation: A first principles approach

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    2. Glendening, ED; Petillo, PA
      Structure and energetics of Gd(III) interactions with water and ammonia

      JOURNAL OF PHYSICAL CHEMISTRY B
    3. Ionita, P; Whitwood, AC; Gilbert, BC
      Synthesis and characterisation of some novel hetero-diradicals containing linked hydrazyl and aminoxyl (nitroxide) moieties

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    4. Zhao, YX; Lu, Y; Parker, VD
      Non-steady-state kinetic studies of the real kinetic isotope effects and Arrhenius activation parameters for the proton transfer reactions of 9,10-dimethylanthracene radical cation with pyridine bases

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    5. Dang, HS; Roberts, BP; Tocher, DA
      Selective radical-chain epimerisation at electron-rich chiral tertiary C-Hcentres using thiols as protic polarity-reversal catalysts

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 1
    6. Opitz, J
      Electron impact ionization of dicyclopentadienyl-manganese and cyclopentadienyl-manganese-tricarbonyl compared with dimanganese-decacarbonyl: appearance energies, bond energies and enthalpies of formation

      EUROPEAN JOURNAL OF MASS SPECTROMETRY
    7. Shoeib, T; Rodriquez, CF; Siu, KWM; Hopkinson, AC
      A comparison of copper(I) and silver(I) complexes of glycine, diglycine and triglycine

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    8. Naumkin, FY
      Binding in the Ar-I-2(X-1 Sigma(+)(g)) complex: A challenge for theory andexperiment

      CHEMPHYSCHEM
    9. Baciocchi, E; Gerini, MF; Lanzalunga, O; Lapi, A; Lo Piparo, MG; Mancinelli, S
      Isotope-effect profiles in the oxidative N-demethylation of N,N-dimethylanilines catalysed by lignin peroxidase and a chemical model

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    10. Ricca, A; Bauschlicher, CW
      A correlation-consistent basis set for Fe

      THEORETICAL CHEMISTRY ACCOUNTS
    11. Morgon, NH; Riveros, JM
      Electron affinity of XnGe(OMe)(3-n) radicals (X = H, F; n=0-2) and the Ge-H bond dissociation energy

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    12. Rue, C; Armentrout, PB; Kretzschmar, I; Schroder, D; Schwarz, H
      Guided ion beam studies of the state-specific reactions of Cr+ and Mn+ with CS2 and COS

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    13. Bogdanov, B; Lee, HJS; McMahon, TB
      Influence of fluorine substitution on the structures and thermochemistry of chloride ion-ether complexes in the gas phase

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    14. Tjelta, BL; Walter, D; Armentrout, PB
      Determination of weak Fe+-L bond energies (L = Ar, Kr, Xe, N-2, and CO2) by ligand exchange reactions and collision-induced dissociation

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    15. Bluhm, BK; Shields, SJ; Bayse, CA; Hall, MB; Russell, DH
      Determination of copper binding sites in peptides containing basic residues: a combined experimental and theoretical study

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    16. Nicoll, JB; Dearden, DV
      Reactions of multidentate ligands with ligated alkali cation complexes: self-exchange and "sandwich" complex formation kinetics of gas phase crown ether-alkali cation complexes

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    17. Shi, Y; Spasov, VA; Ervin, KM
      Photodesorption of carbonyl from Pt-3(CO)(n)(-) (n=1-6)

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    18. Reddy, RR; Ahammed, YN; Gopal, KR; Azeem, PA; Rao, TVR
      Physico-chemical parameters of alkali halides using optical electronegativity

      INFRARED PHYSICS & TECHNOLOGY
    19. Zils, R; Inomata, S; Imamura, T; Miyoshi, A; Washida, N
      Determination of the equilibrium constant and thermodynamic parameters forthe reaction of pentadienyl radicals with O-2

      JOURNAL OF PHYSICAL CHEMISTRY A
    20. Dransfeld, A; Landuyt, L; Flock, M; Nguyen, MT; Vanquickenborne, LG
      How the fourteen most stable CH4P2 isomers interconvert - An ab initio/NMRstudy

      JOURNAL OF PHYSICAL CHEMISTRY A
    21. Ervin, KM; Ramond, TM; Davico, GE; Schwartz, RL; Casey, SM; Lineberger, WC
      Naphthyl radical: Negative ion photoelectron spectroscopy, Franck-Condon simulation, and thermochemistry

      JOURNAL OF PHYSICAL CHEMISTRY A
    22. Pokon, EK; Liptak, MD; Feldgus, S; Shields, GC
      Comparison of CBS-QB3, CBS-APNO, and G3 predictions of gas phase deprotonation data

      JOURNAL OF PHYSICAL CHEMISTRY A
    23. Amunugama, R; Rodgers, MT
      Periodic trends in the binding of metal ions to pyrimidine studied by threshold collision-induced dissociation and density functional theory

      JOURNAL OF PHYSICAL CHEMISTRY A
    24. Petrie, S
      An improved theoretical sodium cation affinity scale?

      JOURNAL OF PHYSICAL CHEMISTRY A
    25. Stefanic, I; Bonifacic, M; Asmus, KD; Armstrong, DA
      Absolute rate constants and yields of transients from hydroxyl radical andH atom attack on glycine and methyl-substituted glycine anions

      JOURNAL OF PHYSICAL CHEMISTRY A
    26. Rue, C; Armentrout, PB; Kretzschmar, I; Schroder, D; Schwarz, H
      Guided ion beam studies of the reactions of Fe+ and Co+ with CS2 and COS

      JOURNAL OF PHYSICAL CHEMISTRY A
    27. Shamasundar, KR; Arunan, E
      Chlorofluoroamines: Ab initio and DFT studies on their structure, enthalpies of formation, and unimolecular reaction pathways

      JOURNAL OF PHYSICAL CHEMISTRY A
    28. Widmer-Cooper, AN; Lindoy, LF; Reimers, JR
      The effect of alkylation of N- and O-donor atoms on their strength of coordination to silver(I)

      JOURNAL OF PHYSICAL CHEMISTRY A
    29. Aihara, J
      B-13(+) is highly aromatic

      JOURNAL OF PHYSICAL CHEMISTRY A
    30. Kwon, O; McKee, ML
      Theoretical calculations on the NCCP potential energy surface

      JOURNAL OF PHYSICAL CHEMISTRY A
    31. Sun, HY; Bozzelli, JW
      Structures, intramolecular rotation barriers, and thermochemical properties of radicals derived from H atom loss in mono-, di-, and trichloromethanoland parent chloromethanols

      JOURNAL OF PHYSICAL CHEMISTRY A
    32. Wang, JQ; Long, GT; Weitz, E
      Real time infrared spectroscopic probe of the reactions of Fe(CO)(3) and Fe(CO)(4) with N-2 in the gas phase

      JOURNAL OF PHYSICAL CHEMISTRY A
    33. Timoshkin, AY; Bettinger, HF; Schaefer, HF
      DFT modeling of chemical vapor deposition of GaN from organogallium precursors. 1. Thermodynamics of elimination reactions

      JOURNAL OF PHYSICAL CHEMISTRY A
    34. Ngugen, TL; Mebel, AM; Kaiser, RI
      A theoretical investigation of the triplet carbon atom C(P-3) plus vinyl radical C2H3((2)A ') reaction and thermochemistry of C3Hn (n=1-4) species

      JOURNAL OF PHYSICAL CHEMISTRY A
    35. Rodgers, MT
      Substituent effects in the binding of alkali metal ions to pyridines, studied by threshold collision-induced dissociation and ab initio theory: The methylpyridines

      JOURNAL OF PHYSICAL CHEMISTRY A
    36. Koizumi, H; Zhang, XG; Armentrout, PB
      Collision-induced dissociation and theoretical studies of Cu+-dimethyl ether complexes

      JOURNAL OF PHYSICAL CHEMISTRY A
    37. Arnold, PA; Cosofret, BR; Dylewski, SM; Houston, PL; Carpenter, BK
      Evidence of a double surface crossing between open- and closed-shell surfaces in the photodissociation of cyclopropyl iodide

      JOURNAL OF PHYSICAL CHEMISTRY A
    38. Cramer, CJ; Thompson, J
      Quantum chemical characterization of singlet and triplet didehydroindenes

      JOURNAL OF PHYSICAL CHEMISTRY A
    39. Barckholtz, C; Barckholtz, TA; Hadad, CM
      A mechanistic study of the reactions of H, O ((3)p), and OH with monocyclic aromatic hydrocarbons by density functional theory

      JOURNAL OF PHYSICAL CHEMISTRY A
    40. Dearden, DV; Liang, YJ; Nicoll, JB; Kellersberger, KA
      Study of gas-phase molecular recognition using Fourier transform ion cyclotron resonance mass spectrometry (FTICR/MS)

      JOURNAL OF MASS SPECTROMETRY
    41. Gal, JF; Maria, PC; Raczynska, ED
      Thermochemical aspects of proton transfer in the gas phase

      JOURNAL OF MASS SPECTROMETRY
    42. Gozzo, FC; Eberlin, MN
      Primary and secondary kinetic isotope effects in proton (H+/D+) and chloronium ion (35Cl(+)/37Cl(+)) affinities

      JOURNAL OF MASS SPECTROMETRY
    43. Totten, LA; Roberts, AL
      Calculated one- and two-electron reduction potentials and related molecular descriptors for reduction of alkyl and vinyl halides in water

      CRITICAL REVIEWS IN ENVIRONMENTAL SCIENCE AND TECHNOLOGY
    44. Koizumi, H; Armentrout, PB
      Collision-induced dissociation and theoretical studies of Cu+-dimethoxyethane complexes

      JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
    45. Chen, R; Li, L
      Reactions of atomic transition-metal ions with long-chain alkanes

      JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
    46. da Silva, MAVR; Matos, MAR; Miranda, MS; Sousa, MHFA; dos Santos, RMB; Bizarro, MM; Simoes, JAM
      Standard enthalpies of formation of 2,6-di-tert-butyl-4-methylphenol and 3,5-di-tert-butylphenol and their phenoxy radicals

      STRUCTURAL CHEMISTRY
    47. Jang, YH; Goddard, WA
      Selective oxidation and ammoxidation of propene on bismuth molybdates, ab initio calculations

      TOPICS IN CATALYSIS
    48. Steenken, S; Jovanovic, SV; Candeias, LP; Reynisson, J
      Is "Frank" DNA-strand breakage via the guanine radical thermodynamically and sterically possible?

      CHEMISTRY-A EUROPEAN JOURNAL
    49. Finkelshtein, EI
      Radical stabilization energy as a measure of the spectral properties and reactivity trends in homologous groups

      JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
    50. Ganguly, B; Fuchs, B
      Probing the influence of stereoelectronic effects on lithium affinity in 1,3-and 1,4-dioxa systems

      JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
    51. Berning, DE; Miedaner, A; Curtis, CJ; Noll, BC; DuBois, MCR; Dubois, DL
      Free-energy relationships between the proton and hydride donor abilities of [HNi(diphosphine)(2)](+) complexes and the half-wave potentials of their conjugate bases

      ORGANOMETALLICS
    52. Shao, LM; Zhang, LN; Zhou, MF; Qin, QZ
      Matrix isolation FTIR spectroscopic and density functional theoretical studies of the nickel, copper, and silver carbonyl chlorides

      ORGANOMETALLICS
    53. Harvey, JN
      Electronic effects on the stability of isomeric alkyl transition metal compounds

      ORGANOMETALLICS
    54. Peregudov, AS; Kravtsov, DN
      Electronegativity and chemical hardness of organoelement groups

      APPLIED ORGANOMETALLIC CHEMISTRY
    55. Li, JH; Gao, JJ; Feng, DC; Feng, SY
      Theoretical study of the complexes of first-row transition metals with SiH2

      CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
    56. Yanagisawa, S; Tsuneda, T; Hirao, K
      Investigation of the use of density functionals in second- and third-row transition metal dimer calculations

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    57. Lokbani-Azzouz, NS; Costuas, K; Halet, JF; Saillard, JY
      A density functional theory investigation of the polytopal rearrangement of square-based pyramidal clusters: C5H5+, P-5(+) and Sb-5(+)

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    58. Guo, JZ; Goodings, JM
      A density functional study of the structures and ionization energies of some scandium compounds with hydrogen and oxygen

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    59. Wada, T; Nishio, S; Yada, T; Hayashi, S; Matsuzaki, A; Sato, H; Kobayashi, H; Yamabe, T
      Optimized structures and energetics of mixed-metal binuclear carbonyl ionsMCr(CO)(n)(+) (M=Ti-Fe, n=4-6) by density functional method

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    60. Ervin, KM
      Metal-ligand interactions: gas-phase transition metal cluster carbonyls

      INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY
    61. Grochala, W; Hoffmann, R
      Chemistry of vibronic coupling, part 4: Off-diagonal vibronic coupling constants across the periodic table

      POLISH JOURNAL OF CHEMISTRY
    62. Fisher, KJ
      Gas-phase coordination chemistry of transition metal ions

      PROGRESS IN INORGANIC CHEMISTRY, VOL. 50
    63. Lupinetti, AJ; Strauss, SH; Frenking, G
      Nonclassical metal carbonyls

      PROGRESS IN INORGANIC CHEMISTRY, VOL 49
    64. Armentrout, PB
      Reactions and thermochemistry of small transition metal cluster ions

      ANNUAL REVIEW OF PHYSICAL CHEMISTRY
    65. Chen, Y; Hartmann, M; Frenking, G
      Theoretical studies of organometallic compounds. 44 Ligand site preferencein iron tetracarbonyl complexes Fe(CO)(4)L (L = CO, CS, N-2, NO+, CN-, NC-, eta(2)-C2H4, eta(2)-C2H2, CCH2, CH2, CF2, NH3, NF3, PH3, PF3, eta(2)-H-2)

      ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
    66. Cherkasov, AR; Jonsson, M; Galkin, VI; Cherkasov, RA
      Correlation analysis in the chemistry of free radicals

      USPEKHI KHIMII
    67. Fielding, AJ; Roberts, BP
      Radical-chain isomerisation of allyl silyl ethers to silyl enol ethers in the presence of thiols as polarity reversal catalysts

      TETRAHEDRON LETTERS
    68. Abbiati, G; Arcadi, A; Attanasi, OA; De Crescentini, L; Rossi, E
      Synthesis of functionalised pyrazolones and imidazolines/imidazoles through divergent cyclisation reactions

      TETRAHEDRON
    69. Ballesteros, OG; Maretti, L; Sastre, R; Scaiano, JC
      Kinetics of cap separation in nitroxide-regulated "living" free radical polymerization: Application of a novel methodology involving a prefluorescentnitroxide switch

      MACROMOLECULES
    70. Innorta, G; Torroni, S; Maranzana, A; Tonachini, G
      Entropy effects in gas phase ion-molecule association reactions

      JOURNAL OF ORGANOMETALLIC CHEMISTRY
    71. Cubbage, JW; Tetzlaff, TA; Groundwater, H; McCulla, RD; Nag, M; Jenks, WS
      Bimolecular photoreduction of aromatic sulfoxides

      JOURNAL OF ORGANIC CHEMISTRY
    72. Allen, AD; Porter, J; Tahmassebi, D; Tidwell, TT
      Nitroxyl radical addition to pentafulvenones forming cyclopentadienyl radicals: A test for cyclopentadienyl radical destabilization

      JOURNAL OF ORGANIC CHEMISTRY
    73. Varlamov, VT; Denisov, ET; Chatgilialoglu, C
      Reactivity of tris(trimethylsilyl)silane toward diarylaminyl radicals

      JOURNAL OF ORGANIC CHEMISTRY
    74. Lucarini, M; Pedulli, GF; Valgimigli, L; Amorati, R; Minisci, F
      Thermochemical and kinetic studies of a bisphenol antioxidant

      JOURNAL OF ORGANIC CHEMISTRY
    75. Yang, Z; Ng, D; Garcia-Garibay, MA
      Engineering reactions in crystalline solids: Photochemical generation of secondary and tertiary enol radical pairs from crystalline ketodiesters

      JOURNAL OF ORGANIC CHEMISTRY
    76. Rubner, O; Engel, V
      Multiple fragmentation dynamics after laser excitation: A simple theoretical approach

      JOURNAL OF CHEMICAL PHYSICS
    77. Espinosa-Garcia, J; Corchado, JC
      RAIL: Reaction-path and variational rate constants using the integrated molecular orbital with harmonic cap method

      JOURNAL OF CHEMICAL PHYSICS
    78. Muntean, F; Armentrout, PB
      Guided ion beam study of collision-induced dissociation dynamics: integraland differential cross sections

      JOURNAL OF CHEMICAL PHYSICS
    79. Dribinski, V; Potter, AB; Demyanenko, AV; Reisler, H
      Photodissociation dynamics of the CH2Cl radical: Ion imaging studies of the Cl+CH2 channel

      JOURNAL OF CHEMICAL PHYSICS
    80. Schwerdtfeger, P; Sohnel, T; Pernpointner, M; Laerdahl, JK; Wagner, FE
      Comparison of ab initio and density functional calculations of electric field gradients: The Fe-57 nuclear quadrupole moment from Mossbauer data

      JOURNAL OF CHEMICAL PHYSICS
    81. Luna-Garcia, H; Ramirez-Solis, A; Castillo, S
      Ab initio studies of the reactions of M(S-1,P-3, and P-1) with GeH4 (M=Cd,Hg)

      JOURNAL OF CHEMICAL PHYSICS
    82. Shvartsburg, AA; Siu, KWM
      Dissociation kinetics of metal clusters on multiple electronic states including electronic level statistics into the vibronic soup

      JOURNAL OF CHEMICAL PHYSICS
    83. Terasaki, A; Matsushita, A; Tono, K; Yadav, RT; Briere, TM; Kondow, T
      Electronic states of the manganese dimer ion probed by photodissociation spectroscopy

      JOURNAL OF CHEMICAL PHYSICS
    84. Nakao, Y; Hirao, K; Taketsugu, T
      Theoretical study of the water activation by a cobalt cation: Ab initio multireference theory versus density functional theory

      JOURNAL OF CHEMICAL PHYSICS
    85. Rivas, BL; Pooley, SA; Maturana, HA; Villegas, S
      Sorption properties of poly(styrene-co-divinylbenzene) amine functionalized weak resin

      JOURNAL OF APPLIED POLYMER SCIENCE
    86. Schroder, D; Loos, J; Schwarz, H; Thissen, R; Dutuit, O
      Gas-phase properties and fragmentation behavior of cationic, dinuclear iron chloride clusters Fe2Cln+ (n=1-6)

      INORGANIC CHEMISTRY
    87. Morokuma, K; Musaev, DG; Vreven, T; Basch, H; Torrent, M; Khoroshun, DV
      Model studies of the structures, reactivities, and reaction mechanisms of metalloenzymes

      IBM JOURNAL OF RESEARCH AND DEVELOPMENT
    88. Zhou, MF; Andrews, L; Bauschlicher, CW
      Spectroscopic and theoretical investigations of vibrational frequencies inbinary unsaturated transition-metal carbonyl cations, neutrals, and anions

      CHEMICAL REVIEWS
    89. Allen, AD; Tidwell, TT
      Antiaromaticity in open-shell cyclopropenyl to cycloheptatrienyl cations, anions, free radicals, and radical ions

      CHEMICAL REVIEWS
    90. Potter, AB; Dribinski, V; Demyanenko, A; Reisler, H
      Competitive channels in the jet-cooled photodissociation of the CH2Cl radical

      CHEMICAL PHYSICS LETTERS
    91. Aihara, J
      Kinetic stability of carbon cages in non-classical metallofullerenes

      CHEMICAL PHYSICS LETTERS
    92. Bellert, D; Breckenridge, WH
      A resonant two-color photoionization threshold determination of the ionization energy of the LiOLi molecule

      CHEMICAL PHYSICS LETTERS
    93. Fedorov, DG; Nakajima, T; Hirao, K
      Analytic gradient for the relativistic elimination of small components (RESCs) approach

      CHEMICAL PHYSICS LETTERS
    94. Hawkins, CL; Davies, MJ
      Generation and propagation of radical reactions on proteins

      BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS
    95. Blanksby, SJ; Ramond, TM; Davico, GE; Nimlos, MR; Kato, S; Bierbaum, VM; Lineberger, WC; Ellison, GB; Okumura, M
      Negative-ion photoelectron spectroscopy, gas-phase acidity, and thermochemistry of the peroxyl radicals CH3OO and CH3CH2OO

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    96. Snelgrove, DW; Lusztyk, J; Banks, JT; Mulder, P; Ingold, KU
      Kinetic solvent effects on hydrogen-atom abstractions: Reliable, quantitative predictions via a single empirical equation

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    97. Lu, Y; Zhao, YX; Parker, VD
      Proton transfer reactions of methylanthracene radical cations with pyridine bases under non-steady-state conditions. Real kinetic isotope effect evidence for extensive tunneling

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    98. Tanko, JM; Friedline, R; Suleman, NK; Castagnoli, N
      tert-butoxyl as a model for radicals in biological systems: Caveat emptor

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    99. Zhang, XG; Liyanage, R; Armentrout, PB
      Potential energy surface for activation of methane by Pt+: A combined guided ion beam and DFT study

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    100. Soper, JD; Kaminsky, W; Mayer, JM
      Activation of an anilido ligand for nucleophilic aromatic substitution by an oxidizing Os(IV) center

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY


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Documento generato il 14/08/20 alle ore 08:34:38