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La ricerca find articoli where soggetti phrase all words 'TRANSITION-STATE' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 3880 riferimenti
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    1. Yang, J; Niu, TQ; Zhang, AH; Mishra, AK; Zhao, ZZJ; Zhou, GW
      Relation between the flexibility of the WPD loop and the activity of the catalytic domain of protein tyrosine phosphatase SHP-1

      JOURNAL OF CELLULAR BIOCHEMISTRY
    2. Lopez-Gonzalez, M; Saiz, E; Riande, E; Guzman, J
      Transport of helium in polycarbonate membranes

      POLYMER
    3. Hathorn, BC; Sumpter, BG; Noid, DW
      Comparison of transition state theory rate constants for internal conformational motion with those obtained from molecular dynamics simulations

      POLYMER
    4. Goud, GN; Artsaenko, O; Bols, M; Sierks, M
      Specific glycosidase activity isolated from a random phage display antibody library

      BIOTECHNOLOGY PROGRESS
    5. Hasegawa, T; Miura, K; Ohmameuda, T; Ito, H
      Test generation for sequential circuits using state transition diagram andtest generation for combinatorial circuit part

      ELECTRONICS AND COMMUNICATIONS IN JAPAN PART II-ELECTRONICS
    6. Yasuie, T; Nishimura, M; Sucahyono, A; Nakanishi, M; Tode, H; Ikeda, H
      Configuration and evaluation of an emulator for telecommunication service specification including screening service

      ELECTRONICS AND COMMUNICATIONS IN JAPAN PART I-COMMUNICATIONS
    7. Yasuie, T; Tode, H; Ikeda, H
      An extensive method of specification description for multidimensional connection service

      ELECTRONICS AND COMMUNICATIONS IN JAPAN PART I-COMMUNICATIONS
    8. Risley, JM; Huang, DH; Kaylor, JJ; Malik, JJ; Xia, YQ
      Glycosylasparaginase inhibition studies: Competitive inhibitors, transition state mimics, noncompetitive inhibitors

      JOURNAL OF ENZYME INHIBITION
    9. Behr, JB; Gautier-Lefebvre, I; Mvondo-Evina, C; Guillerm, G; Ryder, NS
      Inhibition of chitin synthetase from Saccharomyces cerevisiae by a new UDP-GlcNAc analogue

      JOURNAL OF ENZYME INHIBITION
    10. Schonberger, S; Keller, RK; Khriss, I
      Algorithmic support for model transformation in object-oriented software development

      CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE
    11. Bojack, G; Earnshaw, CG; Klein, R; Lindell, SO; Lowinski, C; Preuss, R
      Design and synthesis of inhibitors of adenosine and AMP deaminases

      ORGANIC LETTERS
    12. Haberli, A; Leumann, CJ
      Synthesis of pyrrolidine C-nucleosides via heck reaction

      ORGANIC LETTERS
    13. Adam, W; Schambony, SB
      Diastereoselective epoxidation of oxazolidine-substituted alkenes by dimethyldioxirane and m-chloroperbenzoic acid: pi-facial control through hydrogen bonding by the urea functionality

      ORGANIC LETTERS
    14. Alhambra, C; Corchado, J; Sanchez, ML; Garcia-Viloca, M; Gao, J; Truhlar, DG
      Canonical variational theory for enzyme kinetics with the protein mean force and multidimensional quantum mechanical tunneling dynamics. Theory and application to liver alcohol dehydrogenase

      JOURNAL OF PHYSICAL CHEMISTRY B
    15. Schenter, GK; Garrett, BC; Truhlar, DG
      The role of collective solvent coordinates and nonequilibrium solvation incharge-transfer reactions

      JOURNAL OF PHYSICAL CHEMISTRY B
    16. Kangas, E; Tidor, B
      Electrostatic complementarity at ligand binding sites: Application to chorismate mutase

      JOURNAL OF PHYSICAL CHEMISTRY B
    17. Villa, J; Warshel, A
      Energetics and dynamics of enzymatic reactions

      JOURNAL OF PHYSICAL CHEMISTRY B
    18. Worthington, SE; Roitberg, AE; Krauss, M
      An MD/QM study of the chorismate mutase-catalyzed Claisen rearrangement reaction

      JOURNAL OF PHYSICAL CHEMISTRY B
    19. Westacott, RE; Johnston, KP; Rossky, PJ
      Stability of ionic and radical molecular dissociation pathways for reaction in supercritical water

      JOURNAL OF PHYSICAL CHEMISTRY B
    20. Strajbl, M; Florian, J; Warshel, A
      Ab initio evaluation of the free energy surfaces for the general base/acidcatalyzed thiolysis of formamide and the hydrolysis of methyl thiolformate: A reference solution reaction for studies of cysteine proteases

      JOURNAL OF PHYSICAL CHEMISTRY B
    21. Bergasa-Caceres, F; Rabitz, HA
      Role of topology in the cooperative collapse of the protein core in the sequential collapse model. Folding pathway of alpha-lactalbumin and hen lysozyme

      JOURNAL OF PHYSICAL CHEMISTRY B
    22. Bethell, D; Fessey, RE; Namwindwa, E; Roberts, DW
      The hydrolysis of C-12 primary alkyl sulfates in concentrated aqueous solutions. Part 1. General features, kinetic form and mode of catalysis in sodium dodecyl sulfate hydrolysis

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    23. Fabbrini, M; Galli, C; Gentili, P; Macchitella, D; Petride, H
      Aromatic iodination: a new investigation on the nature of the mechanism

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    24. Zipse, H; Bootz, M
      1,2-Migration in beta-(acyloxy)ethyl radicals revisited - concerted or stepwise?

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    25. Omakor, JE; Onyido, I; vanLoon, GW; Buncel, E
      Mechanisms of abiotic degradation and soil-water interactions of pesticides and other hydrophobic organic compounds. Part 3. Nucleophilic displacement at the phosphorus centre of the pesticide fenitrothion [O,O-dimethyl O-(3-methyl-4-nitrophenyl) phosphorothioate] by oxygen nucleophiles in aqueous solution: alpha-effect and mechanism

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    26. Leardini, R; McNab, H; Minozzi, M; Nanni, D; Reed, D; Wright, AG
      Reactions of 1-(2-alkoxyphenyl)alkaniminyl radicals

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 1
    27. Chen, Y; Frenking, G
      Theory predicts that the weaker pi-accepting ligand diaminoborylene occupies the equatorial position in (OC)(4)Fe-B(NH2): theoretical study of (OC)(4)Fe-B(NH2) and (OC)(4)Fe-BH

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    28. Fantacci, S; Sgamellotti, A; Re, N; Floriani, C
      A density functional study of ethylene rearrangements assisted by tungstencalix[4]arenes

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    29. Wodtke, AM
      Chemistry with stretched molecules

      PHYSICS AND CHEMISTRY OF THE EARTH PART C-SOLAR-TERRESTIAL AND PLANETARY SCIENCE
    30. Tranter, RS; Walker, RW
      Rate constants for H and OH attack on propanone, butanone and pentan-3-oneat 753 K, and the oxidation chemistry of the radicals formed

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    31. Sokalski, WA; Kedzierski, P; Grembecka, J
      Ab initio study of the physical nature of interactions between enzyme active site fragments in vacuo

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    32. Che, DC; Hashinokuchi, M; Shimizu, Y; Ohoyama, H; Kasai, T
      Photodissociation of DCl dimer selected by an electrostatic hexapole fieldcombined with a Doppler-selected time-of-flight technique: observation of [ClDCl] transient species

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    33. Zhang, QZ; Wang, SK; Wang, CS; Gu, YS
      Ab initio and kinetic calculations for the reactions of H with SiH(4-n)Fn (n=1-3)

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    34. Noli, C; Connor, JNL; Rougeau, N; Kubach, C
      Nearside farside analysis of differential cross sections: The reaction I+HI -> IH+I

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    35. Madurga, S; Vilaseca, E
      SCRF study of the conformational equilibrium of chorismate in water

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    36. Paschek, D; Krishna, R
      Kinetic Monte Carlo simulations of transport diffusivities of binary mixtures in zeolites

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    37. Quapp, W; Melnikov, V
      Valley ridge inflection points on the potential energy surfaces of H2S, and H2SeH2CO

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    38. Jitariu, LC; Wang, F; Hillier, IH; Pilling, MJ
      Unimolecular decomposition of the n-C3H7 radical. Direct dynamics calculation of the thermal rate constant

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    39. Siebert, R; Schinke, R; Bittererova, M
      Spectroscopy of ozone at the dissociation threshold: Quantum calculations of bound and resonance states on a new global potential energy surface

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    40. Houk, KN; Lee, JK; Tantillo, DJ; Bahmanyar, S; Hietbrink, BN
      Crystal structures of orotidine monophosphate decarboxylase: Does the structure reveal the mechanism of nature's most proficient enzyme?

      CHEMBIOCHEM
    41. Walz, R; Ruf, M; Vahrenkamp, H
      (Pyrazolylborato)zinc - Aldehyde complexes

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    42. Gisdakis, P; Rosch, N
      Solvent effects on the activation barriers of olefin epoxidation - A density functional study

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    43. Moutiers, G; Le Guevel, E; Cannes, C; Terrier, F; Buncel, E
      The alpha-effect in SNAr substitutions - Reaction between oximate nucleophiles and 2,4-dinitrofluorobenzene in aqueous solution

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    44. Garavelli, M; Bernardi, F; Moliner, V; Olivucci, M
      Intrinsically competitive photoinduced polycyclization and double-bond shift through a boatlike conical intersection

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    45. Klarner, FG
      About the antiaromaticity of planar cyclooctatetraene

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    46. Waldscheck, B; Streiff, M; Notz, W; Kinzy, W; Schmidt, RR
      alpha(1-3)-galactosyltransferase inhibition based on a new type of disubstrate analogue

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    47. Taylor, SV; Kast, P; Hilvert, D
      Investigating and engineering enzymes by genetic selection

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    48. Nicoll, RM; Hindle, SA; MacKenzie, G; Hillier, IH; Burton, NA
      Quantum mechanical/molecular mechanical methods and the study of kinetic isotope effects: modelling the covalent junction region and application to the enzyme xylose isomerase

      THEORETICAL CHEMISTRY ACCOUNTS
    49. Perez, P; Toro-Labbe, A
      Theoretical analysis of some substituted imine-enamine tautomerism

      THEORETICAL CHEMISTRY ACCOUNTS
    50. Bruggemann, O
      Catalytically active polymers obtained by molecular imprinting and their application in chemical reaction engineering

      BIOMOLECULAR ENGINEERING
    51. Ohkubo, K; Sawakuma, K; Sagawa, T
      Shape- and stereo-selective esterase activities of cross-linked polymers imprinted with a transition-state analogue for the hydrolysis of amino acid esters

      JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
    52. Richard, JP; Amyes, TL
      Proton transfer at carbon

      CURRENT OPINION IN CHEMICAL BIOLOGY
    53. Muller-Dethlefs; Buck; Roncero; Neumark; Polanyi; Lester; Botschwina; Naumkin; Harvey; Mestdagh; Gerber; Wheeler; Dagdigian; McCoy; Zwier; Dessent; Vilesov
      General discussion

      FARADAY DISCUSSIONS
    54. Lineberger, WC
      Concluding remarks

      FARADAY DISCUSSIONS
    55. Dent, RM; Han, M; Niyogi, KK
      Functional genomics of plant photosynthesis in the fast lane using Chlamydomonas reinhardtii

      TRENDS IN PLANT SCIENCE
    56. Bugg, TDH; Lin, G
      Solving the riddle of the intradiol and extradiol catechol dioxygenases: how do enzymes control hydroperoxide rearrangements?

      CHEMICAL COMMUNICATIONS
    57. Pereira, PS; Jones, NC
      The RGS domain-containing fission yeast protein, Rgs1p, regulates pheromone signalling and is required for mating

      GENES TO CELLS
    58. Helmstaedt, K; Krappmann, S; Braus, GH
      Allosteric regulation of catalytic activity: Escherichia coli aspartate transcarbamoylase versus yeast chorismate mutase

      MICROBIOLOGY AND MOLECULAR BIOLOGY REVIEWS
    59. Chaudhari, P; Khandani, AK
      Using the Fourier transform to compute the weight distribution of a binarylinear block code

      IEEE COMMUNICATIONS LETTERS
    60. Louis, F; Gonzalez, CA; Huie, RE; Kurylo, MJ
      An ab initio study of the kinetics of the reactions of halomethanes with the hydroxyl radical. 3. Kinetic parameters predictions for the potential halon replacements CH2FBr, CHFBr2, CHFClBr, CHCl2Br, and CHClBr2

      JOURNAL OF PHYSICAL CHEMISTRY A
    61. Tachikawa, H
      Collision energy dependence on the microsolvated S(N)2 reaction of F-(H2O)with CH3Cl: A full dimensional ab initio direct dynamics study

      JOURNAL OF PHYSICAL CHEMISTRY A
    62. Zhan, CG; Landry, DW
      Theoretical studies of competing reaction pathways and energy barriers foralkaline ester hydrolysis of cocaine

      JOURNAL OF PHYSICAL CHEMISTRY A
    63. Hwang, DY; Mebel, AM
      Conversion of CO to formaldehyde catalyzed by BeO: A theoretical study

      JOURNAL OF PHYSICAL CHEMISTRY A
    64. Huang, CH; Tsai, LC; Hu, WP
      Dual-level direct dynamics study on the Diels-Alder reaction of ethylene and 1,3-butadiene

      JOURNAL OF PHYSICAL CHEMISTRY A
    65. Yamada, T; Siraj, M; Taylor, PH; Peng, JP; Hu, XH; Marshall, P
      Rate coefficients and mechanistic analysis for reaction of OH with vinyl chloride between 293 and 730 K

      JOURNAL OF PHYSICAL CHEMISTRY A
    66. Sumathi, R; Carstensen, HH; Green, WH
      Reaction rate prediction via group additivity, part 2: H-abstraction from alkenes, alkynes, alcohols, aldehydes, and acids by H atoms

      JOURNAL OF PHYSICAL CHEMISTRY A
    67. Mora-Diez, N; Alvarez-Idaboy, JR; Boyd, RJ
      A quantum chemical and TST study of the OH hydrogen-abstraction reaction from substituted aldehydes: FCHO and ClCHO

      JOURNAL OF PHYSICAL CHEMISTRY A
    68. Espinosa-Garcia, J
      Capability of LEP-type surfaces to describe noncollinear reactions. 2. Polyatomic systems

      JOURNAL OF PHYSICAL CHEMISTRY A
    69. Taatjes, CA; Klippenstein, SJ
      Kinetic isotope effects and variable reaction coordinates in barrierless recombination reactions

      JOURNAL OF PHYSICAL CHEMISTRY A
    70. Lukes, V; Vrabel, I; Laurinc, V; Biskupic, S
      Ab initio study of the HF(X-1 Sigma(+)(g))-H(S-2) van der Waals complex

      JOURNAL OF PHYSICAL CHEMISTRY A
    71. Wilson, KJ; Perera, SA; Bartlett, RJ; Watts, JD
      Stabilization of the pseudo-benzene N-6 ring with oxygen

      JOURNAL OF PHYSICAL CHEMISTRY A
    72. Liu, JY; Li, ZS; Dai, ZW; Huang, XR; Sun, CC
      Direct ab initio dynamics calculations of the reaction rates for the hydrogen abstraction OH+HBr -> H2O+Br

      JOURNAL OF PHYSICAL CHEMISTRY A
    73. Van Speybroeck, V; Borremans, Y; Van Neck, D; Waroquier, M; Wauters, S; Saeys, M; Marin, GB
      Ab initio study of radical reactions: Cyclization pathways for the butylbenzene radical (II)

      JOURNAL OF PHYSICAL CHEMISTRY A
    74. Borisov, YA; Arcia, EE; Mielke, SL; Garrett, BC; Dunning, TH
      A systematic study of the reactions of OH- with chlorinated methanes. 1. Benchmark studies of the gas-phase reactions

      JOURNAL OF PHYSICAL CHEMISTRY A
    75. Sumathi, R; Carstensen, HH; Green, WH
      Reaction rate prediction via group additivity Part 1: H abstraction from alkanes by H and CH3

      JOURNAL OF PHYSICAL CHEMISTRY A
    76. Doubleday, C
      Mechanism of the vinylcyclopropane-cyclopentene rearrangement studied by quasiclassical direct dynamics

      JOURNAL OF PHYSICAL CHEMISTRY A
    77. Mahapatra, S; Worth, GA; Meyer, HD; Cederbaum, LS; Koppel, H
      The (A)over-tilde(2)E/(B)over-tilde(2)B(2) photoelectron bands of allene beyond the linear coupling scheme: An ah initio dynamical study including all fifteen vibrational modest

      JOURNAL OF PHYSICAL CHEMISTRY A
    78. Thiesemann, H; Clifford, EP; Taatjes, CA; Klippenstein, SJ
      Temperature dependence and deuterium kinetic isotope effects in the CH(CD)+C2H4(C2D4) reaction between 295 and 726 K

      JOURNAL OF PHYSICAL CHEMISTRY A
    79. Atanasov, M; Reinen, D
      Density functional studies on the lone pair effect of the trivalent group (V) elements: I. Electronic structure, vibronic coupling, and chemical criteria for the occurrence of lone pair distortions in AX(3) molecules (A=N toBi; X=H, and F to I)

      JOURNAL OF PHYSICAL CHEMISTRY A
    80. Aviyente, V; Houk, KN
      Cyano, amino, and trifluoromethyl substituent effects on the Claisen rearrangement

      JOURNAL OF PHYSICAL CHEMISTRY A
    81. Baskin, JS; Zewail, AH
      Molecular structure and orientation: Concepts from femtosecond dynamics

      JOURNAL OF PHYSICAL CHEMISTRY A
    82. Lorquet, JC; Lorquet, AJ
      Unimolecular reaction dynamics from kinetic energy release distributions. 8. Protonated fluorobenzene and structure of the phenyl ion

      JOURNAL OF PHYSICAL CHEMISTRY A
    83. Koch, DM; Khieu, NH; Peslherbe, GH
      Ab initio studies of the glyoxal unimolecular dissociation pathways

      JOURNAL OF PHYSICAL CHEMISTRY A
    84. Miller, WH
      The semiclassical initial value representation: A potentially practical way for adding quantum effects to classical molecular dynamics simulations

      JOURNAL OF PHYSICAL CHEMISTRY A
    85. Bryukov, MG; Slagle, IR; Knyazev, VD
      Kinetics of reactions of H atoms with methane and chlorinated methanes

      JOURNAL OF PHYSICAL CHEMISTRY A
    86. Mohamed, AA; Jensen, F
      Steric effects in S(N)2 reactions. The influence of microsolvation

      JOURNAL OF PHYSICAL CHEMISTRY A
    87. Huarte-Larranaga, F; Manthe, U
      Quantum dynamics of the CH4+H -> CH3+H-2 reaction: Full-dimensional and reduced dimensionality rate constant calculations

      JOURNAL OF PHYSICAL CHEMISTRY A
    88. Karmacharya, R; Antoniou, D; Schwartz, SD
      Nonequilibrium solvation and the quantum Kramers problem: Proton transfer in aqueous glycine

      JOURNAL OF PHYSICAL CHEMISTRY A
    89. Sim, E; Krilov, G; Berne, BJ
      Quantum rate constants from short-time dynamics: An analytic continuation approach

      JOURNAL OF PHYSICAL CHEMISTRY A
    90. Fermann, JT; Auerbach, SM
      Modeling proton mobility in acidic zeolite clusters. 3. A sudden approximation via semiclassical rate theory

      JOURNAL OF PHYSICAL CHEMISTRY A
    91. Rahaman, A; Raff, LM
      Trajectory investigations of the dissociation dynamics of vinyl bromide onan ab initio potential-energy surface

      JOURNAL OF PHYSICAL CHEMISTRY A
    92. Xu, ZR; Varandas, AJC
      Vibrational calculations for the HD2 first-excited electronic state using a coordinate-transformation technique

      JOURNAL OF PHYSICAL CHEMISTRY A
    93. Mahapatra, S; Koppel, H; Cederbaum, LS
      Reactive scattering dynamics on conically intersecting potential energy surfaces: The H+H-2 exchange reaction

      JOURNAL OF PHYSICAL CHEMISTRY A
    94. Lien, PY; You, RM; Hu, WP
      Theoretical modeling of the hydrogen abstraction reaction of fluoromethaneby the hydroxyl radical

      JOURNAL OF PHYSICAL CHEMISTRY A
    95. Aquilanti, V; Cavalli, S; Pirani, F; Volpi, A; Cappelletti, D
      Potential energy surfaces for F-H-2 and Cl-H-2: Long-range interactions and nonadiabatic couplings

      JOURNAL OF PHYSICAL CHEMISTRY A
    96. Zhang, SW; Truong, TN
      Branching ratio and pressure dependent rate constants of multichannel unimolecular decomposition of gas-phase alpha-HMX: An ab initio dynamics study

      JOURNAL OF PHYSICAL CHEMISTRY A
    97. Sekusak, S; Sabljic, A
      Direct dynamic studies on tropospheric reactivity of fluorinated ethanes: Scope and limitations of the general reaction parameter method

      JOURNAL OF PHYSICAL CHEMISTRY A
    98. Li, QS; Wang, LJ
      Theoretical studies on the potential energy surfaces of N-8 clusters

      JOURNAL OF PHYSICAL CHEMISTRY A
    99. Espinosa-Garcia, J
      Capability of LEPS surfaces to describe the kinetics and dynamics of non-collinear reactions

      JOURNAL OF PHYSICAL CHEMISTRY A
    100. Wang, BS; Hou, H; Gu, YS
      Theoretical study of the reaction of atomic hydrogen with acetonitrile

      JOURNAL OF PHYSICAL CHEMISTRY A


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Documento generato il 12/08/20 alle ore 05:08:50