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1. 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
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2. Timerghazin, QK; Ariya, PA
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3. Zhou, XG; Li, J; Zhao, X; Tian, Y; Zhang, LM; Chen, Y; Chen, CX; Yu, SQ; Ma, XX
   Ab initio calculations on the reaction mechanism for the radical reaction CH3+ClO
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4. Becerra, R; Cannady, JP; Walsh, R
   The gas-phase reaction of silylene with acetaldehyde - Part 1. Direct ratestudies, isotope effects, RRKM modelling and ab initio studies of the potential energy surface
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5. Somnitz, H; Zellner, R
   Theoretical studies of the thermal and chemically activated decomposition of CF3CY2O (Y = F, H) radicals
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6. Otto, AH; Steudel, R
   Gas-phase structures and acidities of the sulfur oxoacids H2SnO6 (n=2-4) and H2S2O7
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7. Polasek, M; Turecek, F
   Nitromethyl radical, cation, and anion. A neutralization and electron photodetachment-reionization mass spectrometric and ab initio computational study of [C,H-2,N,O-2] isomers
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8. Petrie, S
   An improved theoretical sodium cation affinity scale?
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9. Bouchoux, G; Choret, N; Berruyer-Penaud, F; Flammang, R
   Unimolecular reactivity of protonated alpha,omega-alkanediamines in the gas phase
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10. Kaczorowska, M; Roszak, S; Leszczynski, J
    Are the properties of shells ligand dependent? An ab initio study of mixedH-3+Ar-n(H-2)(m) (n+m=6) cations
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11. Fukaya, H; Ono, T; Abe, T
    Bond dissociation energies of CF3-X bonds (X = C, O, N, S, Br): Ab initio molecular orbital calculation and application to evaluation of fire suppression ability
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12. Boyd, SL; Boyd, RJ
    Addition vs abstraction reactions of the methyl radical with nitrones, alkenes, aldehydes, and imines
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13. So, SP
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14. Saltiel, J; Dmitrenko, O; Reischl, W; Bach, RD
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15. Swihart, MT; Catoire, L
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16. Gal, JF; Maria, PC; Raczynska, ED
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17. Solling, TI; Radom, L
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18. Krokidis, X; Moriarty, NW; Lester, WA; Frenklach, M
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19. Arulmozhiraja, S; Sato, T; Yabe, A
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20. Le, TN; Mebel, AM; Kaiser, RI
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21. Duke, BJ
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22. Rode, JE; Dobrowolski, JC; Borowiak, MA
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23. Wang, LM; Zhang, JS
    Addition complexes of dimethyl sulfide (DMS) and OH radical and their reactions with O-2 by ab initio and density functional theory
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    L.M. Wang e J.S. Zhang, "Addition complexes of dimethyl sulfide (DMS) and OH radical and their reactions with O-2 by ab initio and density functional theory", J MOL ST-TH, 543, 2001, pp. 167-175
24. Li, SM; Yu, X; Xu, ZF; Li, ZS; Sun, CC
    Reaction path dynamics and theoretical rate constants for the SiH3Cl+H -> SiH2Cl+H-2 reaction by ab initio direct dynamics
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25. Piqueras, MC; Crespo, R; Nebot-Gil, I; Tomas, F
    Thermochemical analysis of the OH+C2H4 -> C2H4OH reaction using accurate theoretical methods
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    M.C. Piqueras et al., "Thermochemical analysis of the OH+C2H4 -> C2H4OH reaction using accurate theoretical methods", J MOL ST-TH, 537, 2001, pp. 199-212
26. Khursan, SL; Mikhailov, DA; Gusmanov, AA; Borisov, IM
    Bond dissociation energies of organic peroxide compounds
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27. Rogers, DW; McLafferty, FJ
    The influence of substituent groups on the resonance stabilization of benzene. An ab initio computational study
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28. Long, JA; Harris, NJ; Lammertsma, K
    Formaldehyde oxime reversible arrow nitrosomethane tautomerism
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29. Roux, MV; Jimenez, P; Davalos, JZ; Notario, R; Juaristi, E
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30. Pieretti, A; Ramondo, F; Bencivenni, L; Spoliti, M
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31. Solling, TI; Smith, DM; Radom, L; Freitag, MA; Gordon, MS
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32. Raugei, S; Cardini, G; Schettino, V
    Microsolvation effect on chemical reactivity: The case of the Cl-+CH(3)BrS(N)2 reaction
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33. Stahl, F; Schleyer, PV; Bettinger, HF; Kaiser, RI; Lee, YT; Schaefer, HF
    Reaction of the ethynyl radical, C2H, with methylacetylene, CH3CCH, under single collision conditions: Implications for astrochemistry
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34. Wang, WN; Tang, HR; Fan, KN; Iwata, S
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35. Munro, LJ; Johnson, JK; Jordan, KD
    An interatomic potential for mercury dimer
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36. Runge, K; Cory, MG; Bartlett, RJ
    The calculation of thermal rate constants for gas phase reactions: A semiclassical flux-flux autocorrelation function (SCFFAF) approach
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37. Li, XS; Schlegel, HB
    Photodissociation of glyoxal: Resolution of a paradox
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38. Demaison, J; Guillemin, JC; Mollendal, H
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39. Deutsch, PW; Curtiss, LA; Blaudeau, JP
    Electron affinities of germanium anion clusters, Ge-n(-) (n=2-5)
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40. Ishikawa, Y; Binning, RC
    Direct ab initio molecular dynamics study of HNO3+H3O+
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41. Flores, JR; Juste, IP; Carballeira, L; Estevez, C; Gomez, F
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42. Ishikawa, Y; Binning, RC
    Direct ab initio molecular dynamics study of the protonation of nitric acid
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43. Kreye, WC; Seybold, PG
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44. Gal, JF; Decouzon, M; Maria, PC; Gonzalez, AI; Mo, O; Yanez, M; El Chaouch, S; Guillemin, JC
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45. Solling, TI; Radom, L
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46. Somnitz, H; Zellner, R
    Theoretical studies of unimolecular reactions of C-2-C-5 alkoxy radicals. Part I. Ab initio molecular orbital calculations
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47. Wilson, PJ; Amos, RD; Handy, NC
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48. Faustov, VI; Egorov, MP; Nefedov, OM; Molin, YN
    Ab initio G2 and DFT calculations on electron affinity of cyclopentadiene,silole, germole and their 2,3,4,5-tetraphenyl substituted analogs: structure, stability and EPR parameters of the radical anions
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49. Otto, AH; Steudel, R
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50. Steudel, R; Otto, AH
    Sulfur compounds, 213 - Geometries, acidities, and dissociation reactions of the gaseous superacids H2S2O3, H2SO5, HSO3F, and HSO3Cl
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51. Solling, TI; Wild, SB; Radom, L
    Formation of three-membered phosphorus heterocycles via ligand-exchange reactions in mono-adducts of the phosphenium ion: an ab initio investigation
    INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    
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52. Bouchoux, G; Gaudin, B; Leblanc, D; Yanez, M; Mo, O
    Is ionized cyclopropylamine cyclic?
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53. Fujii, T; Arulmozhiraja, S
    Application of In+ ions in ion attachment mass spectrometry
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54. Messer, BM; Stielstra, DE; Cappa, CD; Scholtens, KW; Elrod, MJ
    Computational and experimental studies of chemical ionization mass spectrometric detection techniques for atmospherically relevant peroxides
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55. Bouchoux, G; Choret, N; Flammang, R
    Dehydration of ionized propanol in the gas phase
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56. Chalk, AJ; Mayer, PM; Radom, L
    Rearrangement and fragmentation pathways of [C(3)H(7)Z](+) ions (Z = NH and S): are ion-neutral complexes important?
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57. Lafleur, RD; Szatary, B; Baer, T
    A photoelectron-photoion coincidence study of the ICH2CN ion dissociation:Thermochemistry of center dot CH2CN, +CH2CN, and ICH2CN
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58. Good, DA; Francisco, JS
    Tropospheric oxidation mechanism of dimethyl ether and methyl formate
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59. Gindulyte, A; Massa, L; Banks, BA; Rutledge, SK
    Can hydrocarbon chains be disrupted by fast O(3P) atoms?
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60. Topol, IA; Tawa, GJ; Caldwell, RA; Eissenstat, MA; Burt, SK
    Acidity of organic molecules in the gas phase and in aqueous solvent
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61. Oliveira, MC; Ferreira, MAA; Mo, O; Yanez, M; Audier, H
    Exploring the potential energy surface associated with the HBr loss from 2-bromobutane radical cations
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62. Rogers, DW; McLafferty, FJ
    G3(MP2) calculations of enthalpies of hydrogenation, isomerization, and formation of bi- and tricyclic C-8 and C-10 hydrocarbons. The bicyclo[3.3.0]octenes and triquinacenes
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63. Yu, X; Li, SM; Li, ZS; Sun, CC
    Direct ab initio dynamics studies of the reaction paths and rate constantsof hydrogen atom with germane and silane
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64. Topol, IA; Burt, SK; Rashin, AA; Erickson, JW
    Calculation of substituent effects on pK(a) values for pyrone and dihydropyrone inhibitors of HIV-1 protease
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65. Taha, AN; Neugebauer-Crawford, SM; True, NS
    Gas-phase H-1 NMR studies of internal rotation barriers and conformer stabilities of N-ethyl, N-methylthioamides
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66. Binning, RC; Ishikawa, Y
    Structures of NO2+(H2O)(n) and (HNO3)(H3O+)(H2O)(n-2) (n=2-4) clusters
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67. Miller, JA; Klippenstein, SJ; Robertson, SH
    A theoretical analysis of the reaction between vinyl and acetylene: Quantum chemistry and solution of the master equation
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68. Fast, PL; Truhlar, DG
    MC-QCISD: Multi-coefficient correlation method based on quadratic configuration interaction with single and double excitations
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69. Petrie, S; Dunbar, RC
    Radiative association reactions of Na+, Mg+, and Al+ with abundant interstellar molecules. Variational transition state theory calculations
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70. Kim, CK; Li, HG; Lee, HW; Sohn, CK; Chun, YI; Lee, I
    Ab initio study of the X-+RCOY displacement reactions with R = H, CH3 and X, Y = Cl, Br
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71. Taha, AN; True, NS
    Experimental H-1 NMR and computational studies of internal rotation of solvated formamide
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72. Burk, P; Koppel, IA; Koppel, I; Kurg, R; Gal, JF; Maria, PC; Herreros, M; Notario, R; Abboud, JLM; Anvia, F; Taft, RW
    Revised and expanded scale of gas-phase lithium cation basicities. An experimental and theoretical study
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73. Hwang, DY; Mebel, AM
    Ab initio study of spin-forbidden unimolecular decomposition of carbon dioxide
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74. Maksic, ZB; Kovacevic, B; Lesar, A
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75. Park, HY; Kim, CK; Lee, BS; Lee, HW; Lee, I
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76. Benassi, R; Taddei, F
    Complete basis set model chemistry applied to molecules of increasing molecular complexity: Thermochemical properties of organic sulfur derivatives
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77. De Souza, HF; Guadagnini, PH; Custodio, R; Goddard, JD
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78. Jursic, BS
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79. Jursic, BS
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80. Jursic, BS
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81. Bieron, J; Baylis, WE
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82. Ramakrishna, V; Duke, BJ; McKee, ML
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83. Estevez, CM; Dmitrenko, O; Winter, JE; Bach, RD
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84. Geise, CM; Hadad, CM
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85. Notario, R; Castano, O; Gomperts, R; Frutos, LM; Palmeiro, R
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86. Szieberth, D; Veszpremi, T; Nguyen, MT
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87. Rogers, DW
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88. Kaczorowska, M; Roszak, S; Leszczynski, J
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89. Hu, ZM; Boyd, RJ
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90. Zhang, Y; Zeng, XR; You, XZ
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91. Dunning, TH; Peterson, KA
    Approximating the basis set dependence of coupled cluster calculations: Evaluation of perturbation theory approximations for stable molecules
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92. Pliego, JR; Riveros, JM
    Ab initio study of the hydroxide ion-water clusters: An accurate determination of the thermodynamic properties for the processes nH(2)O+OH--> HO-(H2O)(n) (n=1-4)
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93. Gonzalez, AI; Mo, O; Yanez, M
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94. Dyke, JM; Gamblin, SD; Hooper, N; Lee, EPF; Morris, A; Mok, DKW; Chau, FT
    A study of the BrO and BrO2 radicals with vacuum ultraviolet photoelectronspectroscopy
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95. Siegbahn, PEM; Wirstam, M; Zimmer, M
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96. Petrie, S
    Do branched structures exist for cyanide-containing magnesium compounds? Computational studies on a range of mixed-ligand compounds XMg(CN) (X = F, Cl, OH, SH, NH2, CH3, CN)
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97. Swihart, MT; Catoire, L
    Thermochemistry of aluminum species for combustion modeling from ab initiomolecular orbital calculations
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98. Zhang, X; Ding, YH; Li, ZS; Huang, XR; Sun, CC
    Direct dynamic study on the hydrogen abstraction reaction C-2((3)Pi(u))+H-2 -> C2H+H
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99. Burk, P; Koppel, IA; Koppel, I; Leito, I; Travnikova, O
    Critical test of performance of B3LYP functional for prediction of gas-phase acidities and basicities
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    P. Burk et al., "Critical test of performance of B3LYP functional for prediction of gas-phase acidities and basicities", CHEM P LETT, 323(5-6), 2000, pp. 482-489
100. Ma, NL; Siu, FM; Tsang, CW
     Interaction of alkali metal cations and short chain alcohols: effect of core size on theoretical affinities
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     N.L. Ma et al., "Interaction of alkali metal cations and short chain alcohols: effect of core size on theoretical affinities", CHEM P LETT, 322(1-2), 2000, pp. 65-72