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La ricerca find articoli where soggetti phrase all words 'POTENTIAL-ENERGY SURFACES' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 1154 riferimenti
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    1. Ruggiero, GD; Williams, IH
      Computational investigation of the effect of alpha-alkylation on S(N)2 reactivity: acid-catalyzed hydrolysis of alcohols

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    2. Gatti, F; Beck, MH; Worth, GA; Meyer, HD
      A hybrid approach of the multi-configuration time-dependent Hartree and filter-diagonalisation methods for computing bound-state spectra. Applicationto HO2

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    3. Marques, JMC; Varandas, AJC
      On the high pressure rate constants for the H/Mu+O-2 addition reactions

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    4. Ijjaali, F; El-Mouhtadi, M; Esseffar, M; Alcami, M; Mo, O; Yanez, M
      The role of spin-forbidden processes in N+(P-3)+NH3 reactions in the gas phase

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    5. Thibault, F; Calil, B; Buldyreva, J; Chrysos, M; Hartmann, JM; Bouanich, JP
      Experimental and theoretical CO2-Ar pressure-broadening cross sections andtheir temperature dependence

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    6. Brouard, M; Vallance, C
      The dynamics of the light atom transfer reaction O(P-3(J))+HBr -> OH(v ', j ')+Br(P-2(J '))

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    7. Pagliai, M; Raugei, S; Cardini, G; Schettino, V
      Ab-initio molecular dynamics study of the S(N)2 reaction Cl-+ClCH2CN

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    8. Marques, JMC; Varandas, AJC
      Reply to the 'Comment on "On the high pressure rate constants for the H/Mu+O-2 addition reactions''' by L. B. Harding, J. Troe and V. G. Ushakov, Phys. Chem. Chem. Phys., 2001, 3, 2630

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    9. Hahn, S; Stock, G
      Efficient calculation of femtosecond time-resolved photoelectron spectra: method and application to the ionization of pyrazine

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    10. Urban, B; Bondybey, VE
      Multiphoton photoelectron spectroscopy: watching molecules dissociate

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    11. Ushakov, VG; Nobusada, K; Osherov, VI
      Electronically nonadiabatic transitions in a collinear H-2+H+ system: Quantum mechanical understanding and comparison with a trajectory surface hopping method

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    12. Shi, QC; Kais, S; Remacle, F; Levine, RD
      Electronic isomerism: Symmetry breaking and electronic phase diagrams for diatomic molecules at the large-dimension limit

      CHEMPHYSCHEM
    13. Naumkin, FY
      Binding in the Ar-I-2(X-1 Sigma(+)(g)) complex: A challenge for theory andexperiment

      CHEMPHYSCHEM
    14. Decker, BK; Adams, NG; Babcock, LM
      Product channeling in the reactions of CS+(X-2 Sigma(+)) with simple carboxylic acids and esters

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    15. Efremenko, I
      Implication of palladium geometric and electronic structures to hydrogen activation on bulk surfaces and clusters

      JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
    16. Casavecchia, P; Balucani, N; Cartechini, L; Capozza, G; Bergeat, A; Volpi, GG
      Crossed beam studies of elementary reactions of N and C atoms and CN radicals of importance in combustion

      FARADAY DISCUSSIONS
    17. Geleijns, M; Halberstadt, N; Millan, J; Wormer, PES; van der Avoird, A
      Vibrational predissociation dynamics of methane-Ar: an ab initio approach

      FARADAY DISCUSSIONS
    18. van der Avoird; Buck; Miller; Lehmann; Polanyi; Bacic; Wrede; Nesbitt; Neumark; Halberstadt; Howard; Namukin; Clary; Gerber; Lineberger; Gellene; Mestdagh; Suhm; Haber; McCoy; Mackenzie; Wales
      General discussion

      FARADAY DISCUSSIONS
    19. Tan, XF; Dagdigian, PJ; Alexander, MH
      Electronic spectroscopy and excited state dynamics of the Al-H-2/D-2 complex

      FARADAY DISCUSSIONS
    20. Clary; Leung; Marshall; Smith; Lester; Neumark; Nesbitt; Gerber; Botschwina; Mestdagh; Dagdigian; Wheeler; Garrett; Bacic; Harvey; Hutson; Naumkin
      General discussion

      FARADAY DISCUSSIONS
    21. Cardelino, BH; Moore, CE; Cardelino, CA; Frazier, DO; Bachmann, KJ
      Theoretical study of indium compounds of interest for organometallic chemical vapor deposition

      JOURNAL OF PHYSICAL CHEMISTRY A
    22. Prall, M; Wittkopp, A; Schreiner, PR
      Can fulvenes form from enediynes? A systematic high-level computational study on parent and benzannelated enediyne and enyne-allene cyclizations

      JOURNAL OF PHYSICAL CHEMISTRY A
    23. Tang, BY; Chen, MD; Han, KL; Zhang, JZH
      Time-dependent quantum dynamics study of the C plus CH reaction on the 2A ' surface

      JOURNAL OF PHYSICAL CHEMISTRY A
    24. Johnson, MS; Billing, GD; Gruodis, A; Janssen, MHM
      Photolysis of nitrous oxide isotopomers studied by time-dependent hermite propagation

      JOURNAL OF PHYSICAL CHEMISTRY A
    25. Albu, TV; Corchado, JC; Truhlar, DG
      Molecular mechanics for chemical reactions: A standard strategy for using multiconfiguration molecular mechanics for variational transition state theory with optimized multidimensional tunneling

      JOURNAL OF PHYSICAL CHEMISTRY A
    26. Mohr, M; Bryce, RA; Hillier, IH
      Quantum chemical studies of carbohydrate reactivity: Acid catalyzed ring opening reactions

      JOURNAL OF PHYSICAL CHEMISTRY A
    27. Shaik, S; Wu, W; Dong, KM; Song, LC; Hiberty, PC
      Identity hydrogen abstraction reactions, X-center dot+H-X '-> X-H+X '(center dot) (X = X ' = CH3, SiH3, GeH3, SnH3, PbH3): A valence bond modeling

      JOURNAL OF PHYSICAL CHEMISTRY A
    28. 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
    29. Lai, CH; Su, MD; Chu, SY
      B3LYP and CCSD(T) studies of the mechanisms of unimolecular reactions of HXCS (X = H and F)

      JOURNAL OF PHYSICAL CHEMISTRY A
    30. Yarkony, DR
      Conical intersections: The new conventional wisdom

      JOURNAL OF PHYSICAL CHEMISTRY A
    31. Gonzalez, J; Gimenez, X; Bofill, JM
      On the reaction path Hamiltonian for polyatomic molecules

      JOURNAL OF PHYSICAL CHEMISTRY A
    32. Kavita, K; Das, PK
      Photodissociation of partially fluorinated alkyl iodides in their A-band

      JOURNAL OF PHYSICAL CHEMISTRY A
    33. Fast, PL; Schultz, NE; Truhlar, DG
      Multi-coefficient correlation method: Comparison of specific-range reaction parameters to general parameters for CnHxOy compounds

      JOURNAL OF PHYSICAL CHEMISTRY A
    34. Lynch, BJ; Truhlar, DG
      How well can hybrid density functional methods predict transition state geometries and barrier heights?

      JOURNAL OF PHYSICAL CHEMISTRY A
    35. Andrews, L; Wang, XF; Alikhani, ME; Manceron, L
      Observed and calculated infrared spectra of Pd(H-2)(1,2,3) complexes and palladium hydrides in solid argon and neon

      JOURNAL OF PHYSICAL CHEMISTRY A
    36. Moon, S; Kwon, Y; Lee, J; Choo, J
      Conformational stabilization of 1,3-benzodioxole: Anomeric effect by natural bond orbital analysis

      JOURNAL OF PHYSICAL CHEMISTRY A
    37. Sukiasyan, S; Meyer, HD
      On the effect of initial rotation on reactivity. A multi-configuration time-dependent Hartree (MCTDH) wave packet propagation study on the H+D-2 and D+H-2 reactive scattering systems

      JOURNAL OF PHYSICAL CHEMISTRY A
    38. Yarkony, DR
      Symmetry friend or foe: Confluences of conical intersection seams in tetra-atomic molecules

      JOURNAL OF PHYSICAL CHEMISTRY A
    39. Valeev, EF; Allen, WD; East, ALL; Csaszar, AG; East, ALL
      Interlocking triplet electronic states of isocyanic acid: Sources of nonadiabatic photofragmentation dynamics

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

      JOURNAL OF PHYSICAL CHEMISTRY A
    41. Hankel, M; Balint-Kurti, GG; Gray, SK
      Quantum mechanical calculation of reaction probabilities and branching ratios for the O(D-1)+HD -> OH(OD)+D(H) reaction on the (X)over-tilde(1)A ' and 1(1)A '' adiabatic potential energy surfaces

      JOURNAL OF PHYSICAL CHEMISTRY A
    42. Balucani, N; Alagia, M; Cartechini, L; Casavecchia, P; Volpi, GG; Pederson, LA; Schatz, GC
      Dynamics of the N(D-2)+D-2 reaction from crossed-beam and quasiclassical trajectory studies

      JOURNAL OF PHYSICAL CHEMISTRY A
    43. Chao, SD; Skodje, RT
      Quasi-classical trajectory studies of the insertion reactions S(D-1)+H-2, HD, and D-2

      JOURNAL OF PHYSICAL CHEMISTRY A
    44. Schmelcher, P; Detmer, T; Cederbaum, LS
      Excited states of the hydrogen molecule in magnetic fields: The triplet Sigma states of the parallel configuration - art. no. 023410

      PHYSICAL REVIEW A
    45. Martinez-Nunez, E; Vazquez, SA
      Ab initio calculations on the vinyl fluoride fragmentation reactions

      STRUCTURAL CHEMISTRY
    46. Rubio, L; Santos, M; Torresano, JA
      Laser induced fluorescence detection of CF, CF2 and CF3 in the infrared multiphoton dissociation of C3F6

      JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
    47. Haas, Y; Zilberg, S
      Photochemistry by conical intersections: a practical guide for experimentalists

      JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
    48. Quenneville, J; Ben-Nun, M; Martinez, TJ
      Photochemistry from first principles - advances and future prospects

      JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
    49. Mishra, H; Joshi, HC; Tripathi, HB; Maheshwary, S; Sathyamurthy, N; Panda, M; Chandrasekhar, J
      Photoinduced proton transfer in 3-hydroxy-2-naphthoic acid

      JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
    50. 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
    51. Wittemann, A; Sadilek, M; Polach, J; Teloy, E; Schlier, C; Herman, Z
      Crossed beam scattering studies of the dynamics of the reaction NH+ (D-2; H, D) NHD+, ND2+

      ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
    52. Molteni, C; Frank, I; Parrinello, M
      Modelling photoreactions in proteins by density functional theory

      COMPUTATIONAL MATERIALS SCIENCE
    53. Quapp, W
      Searching minima of an n-dimensional surface: A robust valley following method

      COMPUTERS & MATHEMATICS WITH APPLICATIONS
    54. Wu, T; Shen, CS; Ju, GZ; Bian, WS
      Collinear quantum dynamics study of D+CID system

      ACTA CHIMICA SINICA
    55. Shen, CS; Wu, T; Ju, GZ; Bian, WS
      Three dimensional(3D) and time-dependent(TD) quantum dynamics study of theH plus ClH system

      ACTA CHIMICA SINICA
    56. 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
    57. Bark, RA; Baxter, AM; Byrne, AP; Dracoulis, GD; Kibedi, T; McGoram, TR; Mullins, SM
      Candidate chiral band in La-134

      NUCLEAR PHYSICS A
    58. Ritschel, T; Mahapatra, S; Zulicke, L
      Quasiclassical dynamics of proton scattering by N-2((1)Sigma(+)(g)) on an improved ab initio potential energy surface

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

      CHEMICAL PHYSICS
    60. Latajka, Z; Ratajczak, H
      Quantum chemical studies of Cl- ...HNO complex in the singlet and triplet electronic states

      BULLETIN OF THE POLISH ACADEMY OF SCIENCES-CHEMISTRY
    61. Kliesch, W
      EQUIPATH - An equilibrial path tracing routine for the use with the program package GAUSSIAN94

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    62. French, AD; Kelterer, AM; Johnson, GP; Dowd, MK; Cramer, CJ
      HF/6-31G*energy surfaces for disaccharide analogs

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    63. Chasse, GA; Chasse, KP; Kucsman, A; Torday, LL; Papp, JG
      Conformational potential energy surfaces of a Lycopene model

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    64. Barroso, MN; Cerutti, ES; Rodriguez, AM; Jauregui, EA; Farkas, O; Perczel, A; Enriz, RD
      Side-chain conformations for selected backbone conformations of N-acetyl-L-isoleucine-N-methylamide and N-acetyl-L-norisoleucine-N-methylamide. An exploratory ab initio study

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    65. Polak, R; Cizek, J
      On the VB adiabatic-diabatic picture of bonding in CO2+

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    66. Kowalski, K; Piecuch, P
      Extension of the method of moments of coupled-cluster equations to a multireference wave operator formalism

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    67. Tarditi, AM; Klipfel, MW; Rodriguez, AM; Suvire, FD; Chasse, GA; Farkas, O; Perczel, A; Enriz, RD
      An ab initio exploratory study of side chain conformations for selected backbone conformations of N-acetyl-L-glutamine-N-methylamide

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    68. Yamamoto, S; Wasada, H; Kakitani, T; Yamato, T
      Ab initio MO study on the potential energy surfaces for twisting around C-15=N bond of protonated Schiff base of retinal

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    69. Masman, MF; Amaya, MG; Rodriguez, AM; Suvire, FD; Chasse, GA; Farkas, O; Perczel, A; Enriz, RD
      An exploratory study of side-chain-backbone interaction in selected conformations of N-acetyl-L-glutamate-N-methylamide. An ab initio study

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    70. Bu, YX; Chan, DZ; Song, XY
      The bonding character of the cyclic AlO2 and AIS(2) systems: comparison investigation at DFT and the electron correlation levels

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    71. Zamora, MA; Baldoni, HA; Bombasaro, JA; Mak, ML; Perczel, A; Farkas, O; Enriz, RD
      An exploratory ab initio study of the full conformational space of N-acetyl-L-cysteine-N-methylamide

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    72. Salazar, MC; Paz, JL; Hernandez, AJ; Castejon, HJ
      Test study on the excitation spectra of the CO-He van der Waals molecule

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    73. Chasse, GA; Rodriguez, AM; Mak, ML; Deretey, E; Perczel, A; Sosa, CP; Enriz, RD; Csizmadia, IG
      Peptide and protein folding

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    74. Middleton, TF; Hernandez-Rojas, J; Mortenson, PN; Wales, DJ
      Crystals of binary Lennard-Jones solids - art. no. 184201

      PHYSICAL REVIEW B
    75. Aquilanti, V; Cavalli, S; Coletti, C; Di Domenico, D; Grossi, G
      Hyperspherical harmonics as Sturmian orbitals in momentum space: a systematic approach to the few-body Coulomb problem

      INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY
    76. Kim, Y; Meyer, H
      Multiphoton spectroscopy of NO-Rg (Rg = rare gas) van der Waals systems

      INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY
    77. Semaniak, J; Minaev, BF; Derkatch, AM; Hellberg, F; Neau, A; Rosen, S; Thomas, R; Larsson, M; Danared, H; Paal, A; af Ugglas, M
      Dissociative recombination of HCNH+: Absolute cross-sections and branchingratios

      ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES
    78. Continetti, RE
      Coincidence spectroscopy

      ANNUAL REVIEW OF PHYSICAL CHEMISTRY
    79. Cai, L; Xiao, XD; Loy, MMT
      Femtosecond desorption of CO from metal surfaces: the role of the 2 pi*-derived states

      SURFACE SCIENCE
    80. Kubas, GJ
      Metal-dihydrogen and sigma-bond coordination: the consummate extension of the Dewar-Chatt-Duncanson model for metal-olefin bonding

      JOURNAL OF ORGANOMETALLIC CHEMISTRY
    81. Staley, SW; Kehlbeck, JD
      Effect of para substituents on the rate of bond shift in arylcyclooctatetraenes

      JOURNAL OF ORGANIC CHEMISTRY
    82. Negishi, Y; Nakamura, Y; Nakajima, A; Kaya, K
      Photoelectron spectroscopy of gold-silver binary cluster anions (AunAgm-; 2 <= n+m <= 4)

      JOURNAL OF CHEMICAL PHYSICS
    83. Mebel, AM; Yahalom, A; Englman, R; Baer, M
      The study of conical intersections between consecutive pairs of the five lowest (2)A(') states of the C2H molecule

      JOURNAL OF CHEMICAL PHYSICS
    84. Thoss, M; Wang, HB; Miller, WH
      Self-consistent hybrid approach for complex systems: Application to the spin-boson model with Debye spectral density

      JOURNAL OF CHEMICAL PHYSICS
    85. Zhu, CY; Nobusada, K; Nakamura, H
      New implementation of the trajectory surface hopping method with use of the Zhu-Nakamura theory

      JOURNAL OF CHEMICAL PHYSICS
    86. Zhao, CY; Balasubramanian, K
      Geometries and spectroscopic properties of germanium and tin hexamers (Ge-6, Ge-6(+), Ge-6(-), Sn-6, Sn-6(+), and Sn-6(-))

      JOURNAL OF CHEMICAL PHYSICS
    87. Koppel, H; Gronki, J; Mahapatra, S
      Construction scheme for regularized diabatic states

      JOURNAL OF CHEMICAL PHYSICS
    88. Roncero, O; Campos-Martinez, J; Hernandez, MI; Delgado-Barrio, G; Villarreal, P; Rubayo-Soneira, J
      Photodissociation of NeBr2(B) below and above the dissociation limit of Br-2(B)

      JOURNAL OF CHEMICAL PHYSICS
    89. Bihary, Z; Gerber, RB; Apkarian, VA
      Vibrational self-consistent field approach to anharmonic spectroscopy of molecules in solids: Application to iodine in argon matrix

      JOURNAL OF CHEMICAL PHYSICS
    90. Matsika, S; Yarkony, DR
      On the effects of spin-orbit coupling on conical intersection seams in molecules with an odd number of electrons. I. Locating the seam

      JOURNAL OF CHEMICAL PHYSICS
    91. Cattarius, C; Worth, GA; Meyer, HD; Cederbaum, LS
      All mode dynamics at the conical intersection of an octa-atomic molecule: Multi-configuration time-dependent Hartree (MCTDH) investigation on the butatriene cation

      JOURNAL OF CHEMICAL PHYSICS
    92. Pak, C; Wesolowski, SS; Rienstra-Kiracofe, JC; Yamaguchi, Y; Schaefer, HF
      What is the true electronic ground state of the disilaethynyl radical (SiSiH): B-2(1) or (2)A(1)?

      JOURNAL OF CHEMICAL PHYSICS
    93. Lapinski, A; Spanget-Larsen, J; Waluk, J; Radziszewski, JG
      Vibrations of nitrous oxide: Matrix isolation Fourier transform infrared spectroscopy of twelve N2O isotopomers

      JOURNAL OF CHEMICAL PHYSICS
    94. Jasper, AW; Hack, MD; Truhlar, DG
      The treatment of classically forbidden electronic transitions in semiclassical trajectory surface hopping calculations

      JOURNAL OF CHEMICAL PHYSICS
    95. Kim, TK; Park, MS; Lee, KW; Jung, KH
      Photodissociation dynamics of CF3Br at 234 nm: An implication of symmetry reduction during photodissociation

      JOURNAL OF CHEMICAL PHYSICS
    96. Nakamura, H; Truhlar, DG
      The direct calculation of diabatic states based on configurational uniformity

      JOURNAL OF CHEMICAL PHYSICS
    97. Henkelman, G; Jonsson, H
      Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table

      JOURNAL OF CHEMICAL PHYSICS
    98. O'Keeffe, P; Ridley, T; Lawley, KP; Donovan, RJ
      Re-analysis of the ultraviolet absorption spectrum of ozone

      JOURNAL OF CHEMICAL PHYSICS
    99. Tang, BY; Chen, MD; Han, KL; Zhang, JZH
      Time-dependent quantum wave packet study of the C+CH reaction

      JOURNAL OF CHEMICAL PHYSICS
    100. Burroughs, A; Kerenskaya, G; Heaven, MC
      Spectroscopy and dynamics of I-2(B)-Ne

      JOURNAL OF CHEMICAL PHYSICS


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Documento generato il 30/10/20 alle ore 19:13:55