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 'TRANSITION-STATE THEORY' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 741 riferimenti
Si mostrano 100 riferimenti a partire da 1
Selezionare un intervallo

Per ulteriori informazioni selezionare i riferimenti di interesse.

    1. 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
    2. 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
    3. Schenter, GK; Garrett, BC; Truhlar, DG
      The role of collective solvent coordinates and nonequilibrium solvation incharge-transfer reactions

      JOURNAL OF PHYSICAL CHEMISTRY B
    4. 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
    5. 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
    6. 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
    7. 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
    8. 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
    9. 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
    10. 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
    11. 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
    12. 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
    13. 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
    14. 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
    15. Espinosa-Garcia, J
      Capability of LEP-type surfaces to describe noncollinear reactions. 2. Polyatomic systems

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

      JOURNAL OF PHYSICAL CHEMISTRY A
    17. 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
    18. 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
    19. 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
    20. 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
    21. 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
    22. 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
    23. Bryukov, MG; Slagle, IR; Knyazev, VD
      Kinetics of reactions of H atoms with methane and chlorinated methanes

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

      JOURNAL OF PHYSICAL CHEMISTRY A
    25. 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
    26. Sim, E; Krilov, G; Berne, BJ
      Quantum rate constants from short-time dynamics: An analytic continuation approach

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

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

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

      JOURNAL OF PHYSICAL CHEMISTRY A
    30. 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
    31. 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
    32. Espinosa-Garcia, J
      Capability of LEPS surfaces to describe the kinetics and dynamics of non-collinear reactions

      JOURNAL OF PHYSICAL CHEMISTRY A
    33. Maity, DK; Truong, TN
      Status of theoretical modeling of tautomerization in free-base porphyrin

      JOURNAL OF PORPHYRINS AND PHTHALOCYANINES
    34. Bies, WE; Kaplan, L; Heller, EJ
      Scarring effects on tunneling in chaotic double-well potentials - art. no.016204

      PHYSICAL REVIEW E
    35. Tolstikhin, OI; Ostrovsky, VN; Nakamura, H
      Cumulative reaction probability and reaction eigenprobabilities from time-independent quantum scattering theory - art. no. 042707

      PHYSICAL REVIEW A
    36. Xiao, HM; Wang, ZY; Xiao, JJ; Chen, ZX
      Investigation on the mechanism and applications of the reaction Cl(2+)2HBr=2HCl+Br-2

      SCIENCE IN CHINA SERIES B-CHEMISTRY
    37. Loerting, T; Liedl, KR
      The reaction rate constant of chlorine nitrate hydrolysis

      CHEMISTRY-A EUROPEAN JOURNAL
    38. Moskaleva, LV; Lin, MC
      The CH+N-2 association reaction at low temperatures: Ab initio MO/VRRKM-theory analysis of temperature and pressure effects

      ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
    39. Ma, XL; Schobert, HH
      Estimating the activation energy for hydrogen abstraction reactions by a combination of semiempirical calculation and family correlation

      INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
    40. Zhang, QZ; Miao, Z; Wang, CS; Wang, SK; Gu, YS
      Theoretical studies on abstraction reaction of H with SiH2Cl2

      ACTA CHIMICA SINICA
    41. Barker, JR
      Multiple-well, multiple-path unimolecular reaction systems. I. MultiWell computer program suite

      INTERNATIONAL JOURNAL OF CHEMICAL KINETICS
    42. Sutherland, JW; Su, MC; Michael, JV
      Rate constants for H+CH4, CH3+H-2, and CH4 dissociation at high temperature

      INTERNATIONAL JOURNAL OF CHEMICAL KINETICS
    43. Benderskii, VA; Vetoshkin, EV; Trommsdorff, HP
      Tunneling splittings in vibrational spectra of non-rigid molecules. X. Reaction path Hamiltonian as zero-order approximation

      CHEMICAL PHYSICS
    44. Aschi, M; Largo, A
      Computational study of the thermal reaction rate between S+(S-4) and acetylene

      CHEMICAL PHYSICS
    45. Uzer, T
      Rydberg electrons in crossed fields: A paradigm for nonlinear dynamics beyond two degrees of freedom

      PHYSICA SCRIPTA
    46. Smedarchina, Z; Fernandez-Ramos, A; Siebrand, W
      Software news and updates - DOIT: A program to calculate thermal rate constants and mode-specific tunneling splittings directly from quantum-chemicalcalculations

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    47. Jongejan, A; Jongejan, JA; Hagen, WR
      Direct hydride transfer in the reaction mechanism of quinoprotein alcohol dehydrogenases: A quantum mechanical investigation

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    48. Galano, A; Alvarez-Idaboy, JR; Montero, LA; Vivier-Bunge, A
      OH hydrogen abstraction reactions from alanine and glycine: A quantum mechanical approach

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    49. Ovesson, S; Bogicevic, A; Wahnstrom, G; Lundqvist, BI
      Neglected adsorbate interactions behind diffusion prefactor anomalies on metals - art. no. 125423

      PHYSICAL REVIEW B
    50. Dybala-Defratyka, A; Paneth, P
      Theoretical evaluation of the hydrogen kinetic isotope effect on the firststep of the methylmalonyl-CoA mutase reaction

      JOURNAL OF INORGANIC BIOCHEMISTRY
    51. Hammes-Schiffer, S; Billeter, SR
      Hybrid approach for the dynamical simulation of proton and hydride transfer in solution and proteins

      INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY
    52. Medvedev, AV; Granovskii, AA; Buchachenko, AA; Stepanov, NF
      Calculations of rate constants for monomolecular reactions with the use ofcorrelation functions of fluxes in the phase space

      RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY
    53. Sabljic, A; Peijnenburg, W
      Modeling lifetime and degradability of organic compounds in air, soil, andwater systems - (IUPAC Technical Report)

      PURE AND APPLIED CHEMISTRY
    54. Tonge, MP; Gilbert, RG
      Testing models for penetrant diffusion in glassy polymers

      POLYMER
    55. Wiggins, S; Wiesenfeld, L; Jaffe, C; Uzer, T
      Impenetrable barriers in phase-space

      PHYSICAL REVIEW LETTERS
    56. Tuckerman, ME; Marx, D
      Heavy-atom skeleton quantization and proton tunneling in "intermediate-barrier" hydrogen bonds

      PHYSICAL REVIEW LETTERS
    57. Locker, CR; Hernandez, R
      A minimalist model protein with multiple folding funnels

      PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
    58. Greenfield, ML; Theodorou, DN
      Coarse-grained molecular simulation of penetrant diffusion in a glassy polymer using reverse, and kinetic Monte Carlo

      MACROMOLECULES
    59. Boshoff, JHD; Lobo, RF; Wagner, NJ
      Influence of polymer motion, topology and simulation size on penetrant diffusion in amorphous, glassy polymers: Diffusion of helium in polypropylene

      MACROMOLECULES
    60. Fontana, G; Causa, M; Gianotti, V; Marchionni, G
      Computational studies of the reaction of the hydroxyl radical with hydrofluorocarbons (HFCs) and hydrofluoroethers (HFEs)

      JOURNAL OF FLUORINE CHEMISTRY
    61. Komatsuzaki, T; Berry, RS
      Regularity in chaotic reaction paths III: Ar-6 local invariances at the reaction bottleneck

      JOURNAL OF CHEMICAL PHYSICS
    62. 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
    63. Shepherd, TD; Hernandez, R
      Chemical reaction dynamics with stochastic potentials below the high-friction limit

      JOURNAL OF CHEMICAL PHYSICS
    64. Geva, E; Shi, Q; Voth, GA
      Quantum-mechanical reaction rate constants from centroid molecular dynamics simulations

      JOURNAL OF CHEMICAL PHYSICS
    65. Jang, SJ; Jang, SM; Voth, GA
      Applications of higher order composite factorization schemes in imaginary time path integral simulations

      JOURNAL OF CHEMICAL PHYSICS
    66. Martinez-Nunez, E; Marques, JMC; Vazquez, SA
      A direct dynamics study of the H-2 elimination from 2,5-dihydrofuran

      JOURNAL OF CHEMICAL PHYSICS
    67. Canepa, C
      A statistical mechanics/density functional approach to the thermodynamics of liquids

      JOURNAL OF CHEMICAL PHYSICS
    68. Pollak, E; Shao, J
      A note on quantum thermodynamic rate theories

      JOURNAL OF CHEMICAL PHYSICS
    69. Basilevsky, MV; Davidovitch, GV
      The low temperature reactive tunneling in condensed phase. I. The rate expression

      JOURNAL OF CHEMICAL PHYSICS
    70. Yu, HG
      A five-dimensional quantum scattering model for the type AB+XCD3 reversible arrow ABX+CD3 reaction in hyperspherical coordinates: Application to OH+CH4 reversible arrow H2O+CH3

      JOURNAL OF CHEMICAL PHYSICS
    71. Wang, HB; Thoss, M; Sorge, KL; Gelabert, R; Gimenez, X; Miller, WH
      Semiclassical description of quantum coherence effects and their quenching: A forward-backward initial value representation study

      JOURNAL OF CHEMICAL PHYSICS
    72. Fernandez-Ramos, A; Truhlar, DG
      Improved algorithm for corner-cutting tunneling calculations

      JOURNAL OF CHEMICAL PHYSICS
    73. Zheng, YJ; Pollak, E
      A mixed quantum classical rate theory for the collinear H+H-2 reaction

      JOURNAL OF CHEMICAL PHYSICS
    74. Garcia-Viloca, M; Alhambra, C; Truhlar, DG; Gao, J
      Inclusion of quantum-mechanical vibrational energy in reactive potentials of mean force

      JOURNAL OF CHEMICAL PHYSICS
    75. Bise, RT; Hoops, AA; Neumark, DM
      Photodissociation and photoisomerization pathways of the HNCN free radical

      JOURNAL OF CHEMICAL PHYSICS
    76. Andricioaei, I; Straub, JE; Voter, AF
      Smart darting Monte Carlo

      JOURNAL OF CHEMICAL PHYSICS
    77. Iftimie, R; Schofield, J
      Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions

      JOURNAL OF CHEMICAL PHYSICS
    78. Runge, K; Cory, MG; Bartlett, RJ
      The calculation of thermal rate constants for gas phase reactions: A semiclassical flux-flux autocorrelation function (SCFFAF) approach

      JOURNAL OF CHEMICAL PHYSICS
    79. Xia, WS; Lin, MC
      A multifacet mechanism for the OH+HNO3 reaction: An ab initio molecular orbital/statistical theory study

      JOURNAL OF CHEMICAL PHYSICS
    80. Tsiouris, M; Wheeler, MD; Lester, MI
      Activation of the CH stretching vibrations in CH4-OH entrance channel complexes: Spectroscopy and dynamics

      JOURNAL OF CHEMICAL PHYSICS
    81. Barzykin, AV; Frantsuzov, PA
      On the role of back reaction in the stochastic model of electron transfer

      JOURNAL OF CHEMICAL PHYSICS
    82. Sun, LP; Claire, PD; Meroueh, O; Hase, WL
      Dynamics of Ar+CH4/Ni{111} collision-induced desorption

      JOURNAL OF CHEMICAL PHYSICS
    83. El-Taher, S
      Ab initio study of reactions of hydroxyl radicals with chloro- and fluoro-substituted methanes

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    84. Christov, SG
      Nonlinear coupling model for reactions in dense media

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    85. Takahashi, K; Ikeda, KS
      Complex-domain semiclassical theory: Application to time-dependent barriertunneling problems

      FOUNDATIONS OF PHYSICS
    86. Ristori, A; Dagaut, P; Cathonnet, M
      The oxidation of n-hexadecane: Experimental and detailed kinetic modeling

      COMBUSTION AND FLAME
    87. Konnov, AA; De Ruyck, J
      Kinetic modeling of the decomposition and flames of hydrazine

      COMBUSTION AND FLAME
    88. Arakawa, H; Aresta, M; Armor, JN; Barteau, MA; Beckman, EJ; Bell, AT; Bercaw, E; Creutz, C; Dinjus, E; Dixon, DA; Domen, K; DuBois, DL; Eckert, J; Fujita, E; Gibson, DH; Goddard, WA; Goodman, DW; Keller, J; Kubas, GJ; Kung, HH; Lyons, JE; Manzer, LE; Marks, TJ; Morokuma, K; Nicholas, KM; Periana, R; Que, L; Rostrup-Nielson, J; Sachtler, WMH; Schmidt, LD; Sen, A; Somorjai, GA; Stair, PC; Stults, BR; Tumas, W
      Catalysis research of relevance to carbon management: Progress, challenges, and opportunities

      CHEMICAL REVIEWS
    89. Ohmiya, K; Kato, S
      RISM-SCF study for the rated constant of S(N)2 reaction CH3Cl+Cl- in aqueous solution

      CHEMICAL PHYSICS LETTERS
    90. Henon, E; Bohr, F
      Theoretical study of the H-abstraction reaction of the CH3O radical with formaldehyde

      CHEMICAL PHYSICS LETTERS
    91. Fernandez-Ramos, A; Martinez-Nunez, E; Smedarchina, Z; Vazquez, SA
      Rate constants and isotope effects for the CH3+H-2 -> CH4+Hreaction by an approximate semiclassical initial-value representation method

      CHEMICAL PHYSICS LETTERS
    92. Bonnet, L; Rayez, JC
      Kinematic rotations in RRKM theory

      CHEMICAL PHYSICS LETTERS
    93. Nicoll, RM; Hillier, IH; Truhlar, DG
      Quantum mechanical dynamics of hydride transfer in polycyclic hydroxy ketones in the condensed phase

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    94. Van Speybroeck, V; Martele, Y; Waroquier, M; Schacht, E
      Ab initio and experimental study on thermally degradable polycarbonates: The effect of substituents on the reaction rates

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    95. Alvarez-Idaboy, JR; Galano, A; Bravo-Perez, G; Ruiz, ME
      Rate constant dependence on the size of aldehydes in the NO3+ aldehydes reaction. An explanation via quantum chemical calculations and CTST

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    96. Michelsen, HA
      The reaction of Cl with CH4: A connection between kinetics and dynamics

      ACCOUNTS OF CHEMICAL RESEARCH
    97. Marcus, RA
      Tutorial on rate constants and reorganization energies

      JOURNAL OF ELECTROANALYTICAL CHEMISTRY
    98. Jousse, F; Auerbach, SM; Vercauteren, DP
      Adsorption sites and diffusion rates of benzene in HY zeolite by force field based simulations

      JOURNAL OF PHYSICAL CHEMISTRY B
    99. Takayanagi, T; Kurosaki, Y
      Theoretical calculations of the prereaction process of the H-center dot center dot center dot HD van der Waals molecule

      PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    100. Palma, J; Clary, DC
      The effect of the symmetric and asymmetric stretching vibrations of CH4 onthe O(P-3)+CH4 -> OH+CH3 reaction

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS


ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 28/10/20 alle ore 05:20:15