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1. LEGIDO J L; MEDINA C; MOURELLE M L; CARRETERO M I; POZO M
   Comparative study of the cooling rates of bentonite, sepiolite and common clays for their use in pelotherapy
   Applied clay science
   
   L. Legido J et al., "Comparative study of the cooling rates of bentonite, sepiolite and common clays for their use in pelotherapy", Applied clay science, 36(1-3), 2007, pp. 148-160
2. Podkolzin, SG; Watwe, RM; Yan, QL; de Pablo, JJ; Dumesic, JA
   DFT calculations and Monte Carlo simulations of the co-adsorption of hydrogen atoms and ethylidyne species on Pt(111)
   JOURNAL OF PHYSICAL CHEMISTRY B
   
   S.G. Podkolzin et al., "DFT calculations and Monte Carlo simulations of the co-adsorption of hydrogen atoms and ethylidyne species on Pt(111)", J PHYS CH B, 105(36), 2001, pp. 8550-8562
3. De Luca, G; Arbouznikov, A; Goursot, A; Pullumbi, P
   Quantum chemical study of low-pressure adsorption in zeolitic materials
   JOURNAL OF PHYSICAL CHEMISTRY B
   
   G. De Luca et al., "Quantum chemical study of low-pressure adsorption in zeolitic materials", J PHYS CH B, 105(20), 2001, pp. 4663-4668
4. Yang, L; Trafford, K; Kresnawahjuesa, O; Sepa, J; Gorte, RJ; White, D
   An examination of confinement effects in high-silica zeolites
   JOURNAL OF PHYSICAL CHEMISTRY B
   
   L. Yang et al., "An examination of confinement effects in high-silica zeolites", J PHYS CH B, 105(10), 2001, pp. 1935-1942
5. Olleta, AC; Lane, SI
   Ab initio studies of the gas-phase thermodynamic properties and bond dissociation energies for haloethanes and halomethyl radicals
   PHYSICAL CHEMISTRY CHEMICAL PHYSICS
   
   A.C. Olleta e S.I. Lane, "Ab initio studies of the gas-phase thermodynamic properties and bond dissociation energies for haloethanes and halomethyl radicals", PHYS CHEM P, 3(5), 2001, pp. 811-818
6. Bouchoux, G; Chamot-Rooke, J; Leblanc, D; Mourgues, P; Sablier, M
   Proton affinity and heat of formation of vinyloxy [CH2CHO](.) and acetonyl[CH2COCH3](.) radicals
   CHEMPHYSCHEM
   
   G. Bouchoux et al., "Proton affinity and heat of formation of vinyloxy [CH2CHO](.) and acetonyl[CH2COCH3](.) radicals", CHEMPHYSCHE, 2(4), 2001, pp. 235
7. Leal, JP; Cachata, V; Carvalho, A
   Standard enthalpies of formation of Li, Na, K and Tl cyclopentadienyls
   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
   
   J.P. Leal et al., "Standard enthalpies of formation of Li, Na, K and Tl cyclopentadienyls", EUR J INORG, (6), 2001, pp. 1587-1591
8. Roth, WR; Wildt, H; Schlemenat, A
   Trimethylenemethane derivatives stabilized by conjugation II - Concerted or nonconcerted generation
   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
   
   W.R. Roth et al., "Trimethylenemethane derivatives stabilized by conjugation II - Concerted or nonconcerted generation", EUR J ORG C, (21), 2001, pp. 4081-4099
9. 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
   
   N.H. Morgon e J.M. Riveros, "Electron affinity of XnGe(OMe)(3-n) radicals (X = H, F; n=0-2) and the Ge-H bond dissociation energy", INT J MASS, 210(1-3), 2001, pp. 173-180
10. Pires, J; Carvalho, A; de Carvalho, MB
    Adsorption of volatile organic compounds in Y zeolites and pillared clays
    MICROPOROUS AND MESOPOROUS MATERIALS
    
    J. Pires et al., "Adsorption of volatile organic compounds in Y zeolites and pillared clays", MICROP M M, 43(3), 2001, pp. 277-287
11. Bulnes, F; Ramirez-Pastor, AJ; Pereyra, VD
    Study of adsorption of binary mixtures on disordered substrates
    JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
    
    F. Bulnes et al., "Study of adsorption of binary mixtures on disordered substrates", J MOL CAT A, 167(1-2), 2001, pp. 129-139
12. Senosiain, JP; Han, JH; Musgrave, CB; Golden, DM
    Use of quantum methods for a consistent approach to combustion modelling: Hydrocarbon bond dissociation energies
    FARADAY DISCUSSIONS
    
    J.P. Senosiain et al., "Use of quantum methods for a consistent approach to combustion modelling: Hydrocarbon bond dissociation energies", FARADAY DIS, 119, 2001, pp. 173-189
13. Garcia, GA; Guyon, PM; Powis, I
    Ionization energy of CF3 deduced from photoionization of jet-cooled CF3Br
    JOURNAL OF PHYSICAL CHEMISTRY A
    
    G.A. Garcia et al., "Ionization energy of CF3 deduced from photoionization of jet-cooled CF3Br", J PHYS CH A, 105(36), 2001, pp. 8296-8301
14. Deyerl, HJ; Alconcel, LS; Continetti, RE
    Photodetachment imaging studies of the electron affinity of CF3
    JOURNAL OF PHYSICAL CHEMISTRY A
    
    H.J. Deyerl et al., "Photodetachment imaging studies of the electron affinity of CF3", J PHYS CH A, 105(3), 2001, pp. 552-557
15. Dorofeeva, OV; Yungman, VS; Saks, P
    Enthalpies of formation for gaseous polychlorinated biphenyls: A modified group additivity scheme
    JOURNAL OF PHYSICAL CHEMISTRY A
    
    O.V. Dorofeeva et al., "Enthalpies of formation for gaseous polychlorinated biphenyls: A modified group additivity scheme", J PHYS CH A, 105(27), 2001, pp. 6621-6629
16. Hildenbrand, DL; Lau, KH; Baglio, JW; Struck, CW
    Thermochemistry of gaseous OSiI, OSiI2, SiI, and SiI2
    JOURNAL OF PHYSICAL CHEMISTRY A
    
    D.L. Hildenbrand et al., "Thermochemistry of gaseous OSiI, OSiI2, SiI, and SiI2", J PHYS CH A, 105(16), 2001, pp. 4114-4117
17. 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
    
    P.A. Arnold et al., "Evidence of a double surface crossing between open- and closed-shell surfaces in the photodissociation of cyclopropyl iodide", J PHYS CH A, 105(10), 2001, pp. 1693-1701
18. DeTar, DF
    Thermochemical values of oxygen-containing compounds from ab initio calculations: 2. High accuracy enthalpies of formation of alcohols and ethers
    JOURNAL OF PHYSICAL CHEMISTRY A
    
    D.F. DeTar, "Thermochemical values of oxygen-containing compounds from ab initio calculations: 2. High accuracy enthalpies of formation of alcohols and ethers", J PHYS CH A, 105(10), 2001, pp. 2073-2084
19. Lagoa, ALC; Diogo, HP; Dias, MP; de Piedade, MEM; Amaral, LMPF; da Silva, MAVR; Simoes, JAM; Guedes, RC; Cebral, BJC; Schwarz, K; Epple, M
    Energetics of C-Cl, C-Br, and C-I bonds in haloacetic acids: Enthalpies offormation of XCH2COOH (X = Cl, Br, I) compounds and the carboxymethyl radical
    CHEMISTRY-A EUROPEAN JOURNAL
    
    A.L.C. Lagoa et al., "Energetics of C-Cl, C-Br, and C-I bonds in haloacetic acids: Enthalpies offormation of XCH2COOH (X = Cl, Br, I) compounds and the carboxymethyl radical", CHEM-EUR J, 7(2), 2001, pp. 483-489
20. Schlosser, M; Marzi, E; Cottet, F; Buker, HH; Nibbering, NMM
    The acidity of chloro-substituted benzenes: A comparison of gas phase, ab initio, and kinetic data
    CHEMISTRY-A EUROPEAN JOURNAL
    
    M. Schlosser et al., "The acidity of chloro-substituted benzenes: A comparison of gas phase, ab initio, and kinetic data", CHEM-EUR J, 7(16), 2001, pp. 3511-3516
21. Myers, AL; Siperstein, F
    Characterization of adsorbents by energy profile of adsorbed molecules
    COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
    
    A.L. Myers e F. Siperstein, "Characterization of adsorbents by energy profile of adsorbed molecules", COLL SURF A, 187, 2001, pp. 73-81
22. Brutti, S; Ciccioli, A; Balducci, G; Gigli, G; Manfrinetti, P; Napoletano, M
    Thermodynamic stabilities of intermediate phases in the Ca-Si system
    JOURNAL OF ALLOYS AND COMPOUNDS
    
    S. Brutti et al., "Thermodynamic stabilities of intermediate phases in the Ca-Si system", J ALLOY COM, 317, 2001, pp. 525-531
23. Al-Muhtaseb, SA; Holland, CE; Ritter, JA
    Adsorption of C-1-C-7 normal alkanes on BAX-activated carbon. 2. Statistically optimized approach for deriving thermodynamic properties from the adsorption isotherm
    INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
    
    S.A. Al-Muhtaseb et al., "Adsorption of C-1-C-7 normal alkanes on BAX-activated carbon. 2. Statistically optimized approach for deriving thermodynamic properties from the adsorption isotherm", IND ENG RES, 40(1), 2001, pp. 319-337
24. Delmas, G; Marigot, R; Wessling, B
    Phase-change of polyaniline in NMP between 72 and 120 degrees C.
    SYNTHETIC METALS
    
    G. Delmas et al., "Phase-change of polyaniline in NMP between 72 and 120 degrees C.", SYNTH METAL, 119(1-3), 2001, pp. 325-326
25. Politzer, P; Murray, JS
    Computational prediction of condensed phase properties from statistical characterization of molecular surface electrostatic potentials
    FLUID PHASE EQUILIBRIA
    
    P. Politzer e J.S. Murray, "Computational prediction of condensed phase properties from statistical characterization of molecular surface electrostatic potentials", FLU PH EQUI, 185(1-2), 2001, pp. 129-137
26. Kraka, E; Cremer, D
    The para-didehydropyridine, para-didehydropyridinium, and related biradicals - A contribution to the chemistry of enediyne antitumor drugs
    JOURNAL OF COMPUTATIONAL CHEMISTRY
    
    E. Kraka e D. Cremer, "The para-didehydropyridine, para-didehydropyridinium, and related biradicals - A contribution to the chemistry of enediyne antitumor drugs", J COMPUT CH, 22(2), 2001, pp. 216-229
27. Langley, CH; Lii, JH; Allinger, NL
    Molecular mechanics calculations on carbonyl compounds. IV. Heats of formation
    JOURNAL OF COMPUTATIONAL CHEMISTRY
    
    C.H. Langley et al., "Molecular mechanics calculations on carbonyl compounds. IV. Heats of formation", J COMPUT CH, 22(13), 2001, pp. 1476-1483
28. Juan, A; Gesari, S; Brizuela, G; Pronsato, ME
    A comparative study of the electronic structure of H pairs near a/2[1 (1)over-bar1] and a[010] dislocations in bcc Fe
    APPLIED SURFACE SCIENCE
    
    A. Juan et al., "A comparative study of the electronic structure of H pairs near a/2[1 (1)over-bar1] and a[010] dislocations in bcc Fe", APPL SURF S, 182(1-2), 2001, pp. 103-114
29. Yavari, I; Hosseini-Tabatabaei, MR; Nori-Shargh, D; Jabbari, A
    AM1 study of conformational properties of ZZ-, E,E- and E,Z-cyclodeca-1,6-diene
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    
    I. Yavari et al., "AM1 study of conformational properties of ZZ-, E,E- and E,Z-cyclodeca-1,6-diene", J MOL ST-TH, 574, 2001, pp. 9-17
30. Politzer, P; Murray, JS; Serninario, JM; Lane, P; Grice, ME; Concha, MC
    Computational characterization of energetic materials
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    
    P. Politzer et al., "Computational characterization of energetic materials", J MOL ST-TH, 573, 2001, pp. 1-10
31. Gong, XD; Xiao, HM
    Studies on the molecular structures, vibrational spectra and thermodynamicproperties of organic nitrates using density functional theory and ab initio methods
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    
    X.D. Gong e H.M. Xiao, "Studies on the molecular structures, vibrational spectra and thermodynamicproperties of organic nitrates using density functional theory and ab initio methods", J MOL ST-TH, 572, 2001, pp. 213-221
32. Cheung, TS; Law, CK; Li, WK
    Gaussian-3 heats of formation for (CH)(6) isomers
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    
    T.S. Cheung et al., "Gaussian-3 heats of formation for (CH)(6) isomers", J MOL ST-TH, 572, 2001, pp. 243-247
33. Yu, X; Li, SM; Xu, ZF; Li, ZS; Sun, CC
    High-level ab initio and density functional theory study on reaction path and rate constant of the hydrogen abstraction reaction SiH2Cl2+H -> SiHCl2+H-2
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    
    X. Yu et al., "High-level ab initio and density functional theory study on reaction path and rate constant of the hydrogen abstraction reaction SiH2Cl2+H -> SiHCl2+H-2", J MOL ST-TH, 543, 2001, pp. 11-21
34. Burk, P; Sillar, K; Koppel, IA
    Gas-phase basicities and proton affinities of alkali metal oxides and hydroxides. A theoretical study
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    
    P. Burk et al., "Gas-phase basicities and proton affinities of alkali metal oxides and hydroxides. A theoretical study", J MOL ST-TH, 543, 2001, pp. 223-231
35. 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
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    
    S.M. Li et al., "Reaction path dynamics and theoretical rate constants for the SiH3Cl+H -> SiH2Cl+H-2 reaction by ab initio direct dynamics", J MOL ST-TH, 540, 2001, pp. 221-229
36. Gambi, A; Giumanini, AG; Strazzolini, P
    Theoretical investigations on (CO)(n)(CO2)(m) cyclic cooligomers
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    
    A. Gambi et al., "Theoretical investigations on (CO)(n)(CO2)(m) cyclic cooligomers", J MOL ST-TH, 536(1), 2001, pp. 9-16
37. Bai, HY; Michaelsen, C; Gente, C; Bormann, R
    Amorphization by mechanical alloying in metallic systems with positive Gibbs energy of formation - art. no. 064202
    PHYSICAL REVIEW B
    
    H.Y. Bai et al., "Amorphization by mechanical alloying in metallic systems with positive Gibbs energy of formation - art. no. 064202", PHYS REV B, 6305(6), 2001, pp. 4202
38. Khelifa, A; Hasnaoui, A; Derriche, Z; Bengueddach, A
    Adsorption of carbon dioxide by X zeolites exchanged with bivalent cations.
    ANNALES DE CHIMIE-SCIENCE DES MATERIAUX
    
    A. Khelifa et al., "Adsorption of carbon dioxide by X zeolites exchanged with bivalent cations.", ANN CHIM-SC, 26(2), 2001, pp. 55-66
39. Schiefenhovel, N; Binnewies, M; Janetzko, F; Jug, K
    Thermodynamic data of the dimerisation of gaseous CrI2(g), MnI2(g), FeI2(g), and CoI2(g), experimental and quantum chemical investigations
    ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
    
    N. Schiefenhovel et al., "Thermodynamic data of the dimerisation of gaseous CrI2(g), MnI2(g), FeI2(g), and CoI2(g), experimental and quantum chemical investigations", Z ANORG A C, 627(7), 2001, pp. 1513-1517
40. Wang, ZM; Kanoh, H
    Calorimetric study on NH3 insertion reaction into microporous manganese oxides with (2 x 2) tunnel and (2 x infinity) layered structures
    THERMOCHIMICA ACTA
    
    Z.M. Wang e H. Kanoh, "Calorimetric study on NH3 insertion reaction into microporous manganese oxides with (2 x 2) tunnel and (2 x infinity) layered structures", THERMOC ACT, 379(1-2), 2001, pp. 7-14
41. Casarino, P; Vicini, S; Pedemonte, E
    Thermodynamics of polymer mixtures: study on the mixing process of the poly(styrene)/poly(vinylmethylether) system
    THERMOCHIMICA ACTA
    
    P. Casarino et al., "Thermodynamics of polymer mixtures: study on the mixing process of the poly(styrene)/poly(vinylmethylether) system", THERMOC ACT, 372(1-2), 2001, pp. 59-66
42. Khursan, SL; Mikhailov, DA; Gusmanov, AA; Borisov, IM
    Bond dissociation energies of organic peroxide compounds
    RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY
    
    S.L. Khursan et al., "Bond dissociation energies of organic peroxide compounds", RUSS J PH C, 75(5), 2001, pp. 724-732
43. Novak, I
    An ab initio study of the thermochemistry of haloallenes
    JOURNAL OF ORGANIC CHEMISTRY
    
    I. Novak, "An ab initio study of the thermochemistry of haloallenes", J ORG CHEM, 66(10), 2001, pp. 3600-3601
44. Mebel, AM; Lin, MC; Chakraborty, D; Park, J; Lin, SH; Lee, YT
    Ab initio molecular orbital/Rice-Ramsperger-Kassel-Marcus theory study of multichannel rate constants for the unimolecular decomposition of benzene and the H+C6H5 reaction over the ground electronic state
    JOURNAL OF CHEMICAL PHYSICS
    
    A.M. Mebel et al., "Ab initio molecular orbital/Rice-Ramsperger-Kassel-Marcus theory study of multichannel rate constants for the unimolecular decomposition of benzene and the H+C6H5 reaction over the ground electronic state", J CHEM PHYS, 114(19), 2001, pp. 8421-8435
45. de Jong, WA; Harrison, RJ; Dixon, DA
    Parallel Douglas-Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas-Kroll contracted basis sets
    JOURNAL OF CHEMICAL PHYSICS
    
    W.A. de Jong et al., "Parallel Douglas-Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas-Kroll contracted basis sets", J CHEM PHYS, 114(1), 2001, pp. 48-53
46. Akkimaradi, BS; Prasad, M; Dutta, P; Srinivasan, K
    Adsorption of 1,1,1,2-tetrafluoroethane on activated charcoal
    JOURNAL OF CHEMICAL AND ENGINEERING DATA
    
    B.S. Akkimaradi et al., "Adsorption of 1,1,1,2-tetrafluoroethane on activated charcoal", J CHEM EN D, 46(2), 2001, pp. 417-422
47. Brudnik, K; Jodkowski, JT; Ratajczak, E; Venkatraman, R; Nowek, A; Sullivan, RH
    Theoretical study on the kinetics and mechanism of the hydrogen atom abstraction reactions of CF3O+H2O and CF3OH+OH
    CHEMICAL PHYSICS LETTERS
    
    K. Brudnik et al., "Theoretical study on the kinetics and mechanism of the hydrogen atom abstraction reactions of CF3O+H2O and CF3OH+OH", CHEM P LETT, 345(5-6), 2001, pp. 435-444
48. Smith, BJ; Branson, K; Schuurmann, G
    Gaussian-theory predictions of proton transfer to water of phenol and 3-chlorophenol: resolution of an apparent difficulty
    CHEMICAL PHYSICS LETTERS
    
    B.J. Smith et al., "Gaussian-theory predictions of proton transfer to water of phenol and 3-chlorophenol: resolution of an apparent difficulty", CHEM P LETT, 342(3-4), 2001, pp. 402-404
49. Seo, Y; Kim, Y; Kim, Y
    MC-QCISD calculations for proton affinities of molecules and geometries
    CHEMICAL PHYSICS LETTERS
    
    Y. Seo et al., "MC-QCISD calculations for proton affinities of molecules and geometries", CHEM P LETT, 340(1-2), 2001, pp. 186-193
50. Siperstein, FR; Myers, AL
    Mixed-gas adsorption
    AICHE JOURNAL
    
    F.R. Siperstein e A.L. Myers, "Mixed-gas adsorption", AICHE J, 47(5), 2001, pp. 1141-1159
51. Talu, O; Myers, AL
    Molecular simulation of adsorption: Gibbs dividing surface and comparison with experiment
    AICHE JOURNAL
    
    O. Talu e A.L. Myers, "Molecular simulation of adsorption: Gibbs dividing surface and comparison with experiment", AICHE J, 47(5), 2001, pp. 1160-1168
52. Podkolzin, SG; Shen, JY; de Pablo, JJ; Dumesic, JA
    Equilibrated adsorption of CO on silica-supported Pt catalysts
    JOURNAL OF PHYSICAL CHEMISTRY B
    
    S.G. Podkolzin et al., "Equilibrated adsorption of CO on silica-supported Pt catalysts", J PHYS CH B, 104(17), 2000, pp. 4169-4180
53. Aubry, C; Holmes, JL
    The effect of phenyl substitution on the thermochemistry of gas-phase ionsand their neutral counterparts
    EUROPEAN JOURNAL OF MASS SPECTROMETRY
    
    C. Aubry e J.L. Holmes, "The effect of phenyl substitution on the thermochemistry of gas-phase ionsand their neutral counterparts", EUR J MASS, 6(4), 2000, pp. 369-376
54. Takhistov, VV; Domnin, IN; Ponomarev, DA
    Thermochemistry of organic and heteroorganic species. Part IX. Photoionization studies of isomerization and fragmentation of polysubstituted cyclopropenes: phenyl-substituted cyclopropenes
    EUROPEAN JOURNAL OF MASS SPECTROMETRY
    
    V.V. Takhistov et al., "Thermochemistry of organic and heteroorganic species. Part IX. Photoionization studies of isomerization and fragmentation of polysubstituted cyclopropenes: phenyl-substituted cyclopropenes", EUR J MASS, 6(1), 2000, pp. 53-64
55. Viskolcz, B; Berces, T
    Enthalpy of formation of selected carbonyl radicals from theory and comparison with experiment
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    
    B. Viskolcz e T. Berces, "Enthalpy of formation of selected carbonyl radicals from theory and comparison with experiment", PHYS CHEM P, 2(23), 2000, pp. 5430-5436
56. Seetula, JA
    Ab initio study of the transition states for determining the enthalpies offormation of alkyl and halogenated alkyl free radicals
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    
    J.A. Seetula, "Ab initio study of the transition states for determining the enthalpies offormation of alkyl and halogenated alkyl free radicals", PHYS CHEM P, 2(17), 2000, pp. 3807-3812
57. Yurchenko, GR; Matkovsky, AK; Shimansky, AP; Chuiko, AA
    Adsorption and thermodynamic study of pyrogenic alumina properties
    JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
    
    G.R. Yurchenko et al., "Adsorption and thermodynamic study of pyrogenic alumina properties", J THERM ANA, 62(2), 2000, pp. 469-472
58. Verevkin, SP
    Improved group-additivity values for the estimation of the standard enthalpies of formation of imines and carboxylic acids derivatives
    JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
    
    S.P. Verevkin, "Improved group-additivity values for the estimation of the standard enthalpies of formation of imines and carboxylic acids derivatives", J THERM ANA, 60(2), 2000, pp. 437-451
59. Aubry, C; Holmes, JL
    Correlating thermochemical data for gas-phase ion chemistry
    INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    
    C. Aubry e J.L. Holmes, "Correlating thermochemical data for gas-phase ion chemistry", INT J MASS, 200(1-3), 2000, pp. 277-284
60. Chalk, AJ; Radom, L
    The involvement of ion-neutral complexes in ethylene loss from [PhC(CH3)(2)](+) and its isomers
    INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    
    A.J. Chalk e L. Radom, "The involvement of ion-neutral complexes in ethylene loss from [PhC(CH3)(2)](+) and its isomers", INT J MASS, 199(1-3), 2000, pp. 29-40
61. Bouchoux, G; Gaudin, B; Leblanc, D; Yanez, M; Mo, O
    Is ionized cyclopropylamine cyclic?
    INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    
    G. Bouchoux et al., "Is ionized cyclopropylamine cyclic?", INT J MASS, 199(1-3), 2000, pp. 59-69
62. Hammerum, S
    The 1,2 migration of NH3 in protonated ss-aminoalkyl radicals
    INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    
    S. Hammerum, "The 1,2 migration of NH3 in protonated ss-aminoalkyl radicals", INT J MASS, 199(1-3), 2000, pp. 71-78
63. Hammerum, S; Henriksen, T
    The rearrangement and simple cleavage of metastable octanamine radical cations
    INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    
    S. Hammerum e T. Henriksen, "The rearrangement and simple cleavage of metastable octanamine radical cations", INT J MASS, 199(1-3), 2000, pp. 79-89
64. Hammerum, S; Henriksen, J; Henriksen, T; Solling, TI
    Methyl loss from conventional and distonic isomers of C3H7N center dot+1
    INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    
    S. Hammerum et al., "Methyl loss from conventional and distonic isomers of C3H7N center dot+1", INT J MASS, 196, 2000, pp. 459-466
65. Fisher, JJ; Koyanagi, GK; McMahon, TB
    The C2H7+ potential energy surface: a Fourier transform ion cyclotron resonance investigation of the reaction of methyl cation with methane
    INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    
    J.J. Fisher et al., "The C2H7+ potential energy surface: a Fourier transform ion cyclotron resonance investigation of the reaction of methyl cation with methane", INT J MASS, 196, 2000, pp. 491-505
66. Born, M; Ingemann, S; Nibbering, NMM
    Thermochemical properties of halogen-substituted methanes, methyl radicals, and carbenes in the gas phase
    INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    
    M. Born et al., "Thermochemical properties of halogen-substituted methanes, methyl radicals, and carbenes in the gas phase", INT J MASS, 194(2-3), 2000, pp. 103-113
67. Choudhary, VR; Mantri, K
    Temperature programmed desorption of toluene, p-xylene, mesitylene and naphthalene on mesoporous high silica MCM-41 for characterizing its surface properties and measuring heats of adsorption
    MICROPOROUS AND MESOPOROUS MATERIALS
    
    V.R. Choudhary e K. Mantri, "Temperature programmed desorption of toluene, p-xylene, mesitylene and naphthalene on mesoporous high silica MCM-41 for characterizing its surface properties and measuring heats of adsorption", MICROP M M, 40(1-3), 2000, pp. 127-133
68. Grafenstein, J; Hjerpe, AM; Kraka, E; Cremer, D
    An accurate description of the Bergman reaction using restricted and unrestricted DFT: Stability test, spin density, and on-top pair density
    JOURNAL OF PHYSICAL CHEMISTRY A
    
    J. Grafenstein et al., "An accurate description of the Bergman reaction using restricted and unrestricted DFT: Stability test, spin density, and on-top pair density", J PHYS CH A, 104(8), 2000, pp. 1748-1761
69. Chien, SH; Li, WK; Ma, NL
    Thermochemistry of hydrochlorofluorosilanes: A Gaussian-3 study
    JOURNAL OF PHYSICAL CHEMISTRY A
    
    S.H. Chien et al., "Thermochemistry of hydrochlorofluorosilanes: A Gaussian-3 study", J PHYS CH A, 104(48), 2000, pp. 11398-11402
70. 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
    JOURNAL OF PHYSICAL CHEMISTRY A
    
    D.W. Rogers e F.J. McLafferty, "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", J PHYS CH A, 104(41), 2000, pp. 9356-9361
71. Zhu, L; Chen, CJ; Bozzelli, JW
    Structures, rotational barriers, and thermodynamic properties of C-2 vinyland chlorovinyl alcohols and additivity groups
    JOURNAL OF PHYSICAL CHEMISTRY A
    
    L. Zhu et al., "Structures, rotational barriers, and thermodynamic properties of C-2 vinyland chlorovinyl alcohols and additivity groups", J PHYS CH A, 104(40), 2000, pp. 9197-9206
72. Ligon, AP
    Theoretical calculations of the proton affinities of n-alkylamines, n-alkyl thiols, and n-alcohols and the ammonium affinities of the n-alcohols
    JOURNAL OF PHYSICAL CHEMISTRY A
    
    A.P. Ligon, "Theoretical calculations of the proton affinities of n-alkylamines, n-alkyl thiols, and n-alcohols and the ammonium affinities of the n-alcohols", J PHYS CH A, 104(38), 2000, pp. 8739-8743
73. Earley, CW
    Ab Initio Investigation of Strain in Group 14 polyhedrane clusters (MnHn :n = 4, 6, 8, 10, 12, 16, 20, 24)
    JOURNAL OF PHYSICAL CHEMISTRY A
    
    C.W. Earley, "Ab Initio Investigation of Strain in Group 14 polyhedrane clusters (MnHn :n = 4, 6, 8, 10, 12, 16, 20, 24)", J PHYS CH A, 104(28), 2000, pp. 6622-6627
74. Dixon, DA; Peterson, KA; Francisco, JS
    The molecular structures and energetics of Cl2CO, ClCO, Br2CO, and BrCO
    JOURNAL OF PHYSICAL CHEMISTRY A
    
    D.A. Dixon et al., "The molecular structures and energetics of Cl2CO, ClCO, Br2CO, and BrCO", J PHYS CH A, 104(26), 2000, pp. 6227-6232
75. Dixon, DA; Feller, D; Peterson, KA; Gole, JL
    The molecular structure and ionization potential of Si-2: The role of the excited states in the photoionization of Si-2
    JOURNAL OF PHYSICAL CHEMISTRY A
    
    D.A. Dixon et al., "The molecular structure and ionization potential of Si-2: The role of the excited states in the photoionization of Si-2", J PHYS CH A, 104(11), 2000, pp. 2326-2332
76. Borisov, YA
    Proton affinities of fluoro derivatives of benzene, toluene, and m-xylene from ab initio MP2 calculations
    RUSSIAN CHEMICAL BULLETIN
    
    Y.A. Borisov, "Proton affinities of fluoro derivatives of benzene, toluene, and m-xylene from ab initio MP2 calculations", RUSS CHEM B, 49(11), 2000, pp. 1820-1822
77. Evans, J; Nicol, G; Munson, B
    Proton affinities of saturated aliphatic methyl esters
    JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
    
    J. Evans et al., "Proton affinities of saturated aliphatic methyl esters", J AM SOC M, 11(9), 2000, pp. 789-796
78. Perks, HM; Liebman, JF
    Paradigms and paradoxes: electronegativity and bond energies - Living legacies of Linns and Lee
    STRUCTURAL CHEMISTRY
    
    H.M. Perks e J.F. Liebman, "Paradigms and paradoxes: electronegativity and bond energies - Living legacies of Linns and Lee", STRUCT CHEM, 11(6), 2000, pp. 375-378
79. Borzone, G; Fornasini, ML; Parodi, N; Ferro, R
    Gd-Sb system: standard enthalpies of formation of solid alloys and crystalstructure of Gd16Sb39
    INTERMETALLICS
    
    G. Borzone et al., "Gd-Sb system: standard enthalpies of formation of solid alloys and crystalstructure of Gd16Sb39", INTERMETALL, 8(3), 2000, pp. 189-194
80. Orlov, YD; Takhistov, VV
    A new procedure for estimating the enthalpies of formation for RCH2 centerdot free radicals
    MENDELEEV COMMUNICATIONS
    
    Y.D. Orlov e V.V. Takhistov, "A new procedure for estimating the enthalpies of formation for RCH2 centerdot free radicals", MENDELEEV C, (1), 2000, pp. 23-24
81. Rasmussen, DR; Radom, L
    Hemispiroalkaplanes: Hydrocarbon cage systems with a pyramidal-tetracoordinate carbon atom and remarkable basicity
    CHEMISTRY-A EUROPEAN JOURNAL
    
    D.R. Rasmussen e L. Radom, "Hemispiroalkaplanes: Hydrocarbon cage systems with a pyramidal-tetracoordinate carbon atom and remarkable basicity", CHEM-EUR J, 6(13), 2000, pp. 2470-2483
82. Sritharan, T; Murali, S; Hing, P
    Synthesis of aluminium-iron-silicon intermetallics by reaction of elemental powders
    MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
    
    T. Sritharan et al., "Synthesis of aluminium-iron-silicon intermetallics by reaction of elemental powders", MAT SCI E A, 286(2), 2000, pp. 209-217
83. Glarborg, P; Kristensen, PG; Dam-Johansen, K; Alzueta, MU; Millera, A; Bilbao, R
    Nitric oxide reduction by non-hydrocarbon fuels. Implications for reburning with gasification gases
    ENERGY & FUELS
    
    P. Glarborg et al., "Nitric oxide reduction by non-hydrocarbon fuels. Implications for reburning with gasification gases", ENERG FUEL, 14(4), 2000, pp. 828-838
84. Continho, JAP
    A thermodynamic model for predicting wax formation in jet and diesel fuels
    ENERGY & FUELS
    
    J.A.P. Continho, "A thermodynamic model for predicting wax formation in jet and diesel fuels", ENERG FUEL, 14(3), 2000, pp. 625-631
85. Gump, CJ; Lin, X; Falconer, JL; Noble, RD
    Experimental configuration and adsorption effects on the permeation of C-4isomers through ZSM-5 zeolite membranes
    JOURNAL OF MEMBRANE SCIENCE
    
    C.J. Gump et al., "Experimental configuration and adsorption effects on the permeation of C-4isomers through ZSM-5 zeolite membranes", J MEMBR SCI, 173(1), 2000, pp. 35-52
86. Banipal, TS; Toor, AP; Rattan, VK
    Excess volumes, viscosities and compressibilities of binary mixtures consisting of alcohols with 1,4-dioxane at different temperatures
    INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY
    
    T.S. Banipal et al., "Excess volumes, viscosities and compressibilities of binary mixtures consisting of alcohols with 1,4-dioxane at different temperatures", I J CHEM A, 39(8), 2000, pp. 809-818
87. Freeman, STN; Lemke, FR; Haar, CM; Nolan, SP; Petersen, JL
    Effect of ancillary ligation on the relative bond disruption enthalpies ofRu-H and Ru-Cl bonds in Cp(PR3)(2)RuX (PR3 = PMe3, PMe2Ph, PMePh2, PPh3; X= H, Cl)
    ORGANOMETALLICS
    
    S.T.N. Freeman et al., "Effect of ancillary ligation on the relative bond disruption enthalpies ofRu-H and Ru-Cl bonds in Cp(PR3)(2)RuX (PR3 = PMe3, PMe2Ph, PMePh2, PPh3; X= H, Cl)", ORGANOMETAL, 19(23), 2000, pp. 4828-4833
88. Rousseau, E; Mathieu, D
    Atom equivalents for converting DFT energies calculated on molecular mechanics structures to formation enthalpies
    JOURNAL OF COMPUTATIONAL CHEMISTRY
    
    E. Rousseau e D. Mathieu, "Atom equivalents for converting DFT energies calculated on molecular mechanics structures to formation enthalpies", J COMPUT CH, 21(5), 2000, pp. 367-379
89. Benassi, R; Taddei, F
    Complete basis set model chemistry applied to molecules of increasing molecular complexity: Thermochemical properties of organic sulfur derivatives
    JOURNAL OF COMPUTATIONAL CHEMISTRY
    
    R. Benassi e F. Taddei, "Complete basis set model chemistry applied to molecules of increasing molecular complexity: Thermochemical properties of organic sulfur derivatives", J COMPUT CH, 21(15), 2000, pp. 1405-1418
90. Allegretti, PE; Gavernet, L; Castro, EA; Furlong, JJP
    Spectrometric and theoretical evidences for the occurrence of tautomeric structures of selected ketones
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    
    P.E. Allegretti et al., "Spectrometric and theoretical evidences for the occurrence of tautomeric structures of selected ketones", J MOL ST-TH, 532, 2000, pp. 139-142
91. Wilcox, CF; Zhang, YX; Bauer, SH
    The thermochemistry of TNAZ (1,3,3-trinitroazetidine) and related species:models for calculating heats of formation
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    
    C.F. Wilcox et al., "The thermochemistry of TNAZ (1,3,3-trinitroazetidine) and related species:models for calculating heats of formation", J MOL ST-TH, 528, 2000, pp. 95-109
92. Civcir, PU; Ogretir, C
    Investigation of the properties of some furylpyridine and thienylpyridine derivatives in the gas and aqueous phases using semiempirical methods
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    
    P.U. Civcir e C. Ogretir, "Investigation of the properties of some furylpyridine and thienylpyridine derivatives in the gas and aqueous phases using semiempirical methods", J MOL ST-TH, 507, 2000, pp. 39-51
93. Kraka, E; Cremer, D
    Structure and stability of enediynes containing heteroatoms - a quantum chemical investigation
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    
    E. Kraka e D. Cremer, "Structure and stability of enediynes containing heteroatoms - a quantum chemical investigation", J MOL ST-TH, 506, 2000, pp. 191-211
94. Jursic, BS
    Complete basis set and gaussian ab initio exploration of singlet and triplet potential energy surface for molecular systems built from one hydrogen, oxygen and nitrogen atoms
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    
    B.S. Jursic, "Complete basis set and gaussian ab initio exploration of singlet and triplet potential energy surface for molecular systems built from one hydrogen, oxygen and nitrogen atoms", J MOL ST-TH, 496, 2000, pp. 207-212
95. Cherkasov, A; Jonsson, M
    A new method for estimation of homolytic C-H bond dissociation enthalpies
    JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
    
    A. Cherkasov e M. Jonsson, "A new method for estimation of homolytic C-H bond dissociation enthalpies", J CHEM INF, 40(5), 2000, pp. 1222-1226
96. Oscarson, JL; Grimsrud, HK; Gillespie, SE
    Heats of mixing of gaseous CO2/CH4 mixtures with aqueous solutions of methyldiethanolamine and diethanolamine
    THERMOCHIMICA ACTA
    
    J.L. Oscarson et al., "Heats of mixing of gaseous CO2/CH4 mixtures with aqueous solutions of methyldiethanolamine and diethanolamine", THERMOC ACT, 351(1-2), 2000, pp. 9-20
97. Novak, I
    Chlorofluoroethenes. Thermochemical stability and cis-effect
    JOURNAL OF ORGANIC CHEMISTRY
    
    I. Novak, "Chlorofluoroethenes. Thermochemical stability and cis-effect", J ORG CHEM, 65(16), 2000, pp. 5057-5058
98. Notario, R; Castano, O; Gomperts, R; Frutos, LM; Palmeiro, R
    Organic thermochemistry at high ab initio levels. 3. A G3 study of cyclic saturated and unsaturated hydrocarbons (including aromatics)
    JOURNAL OF ORGANIC CHEMISTRY
    
    R. Notario et al., "Organic thermochemistry at high ab initio levels. 3. A G3 study of cyclic saturated and unsaturated hydrocarbons (including aromatics)", J ORG CHEM, 65(14), 2000, pp. 4298-4302
99. Zeiger, DN; Liebman, JF
    The strain energy of fluorinated cyclopropanes: quantum chemical realization of homodesmotic, diagonal and ultradiagonal approaches
    JOURNAL OF MOLECULAR STRUCTURE
    
    D.N. Zeiger e J.F. Liebman, "The strain energy of fluorinated cyclopropanes: quantum chemical realization of homodesmotic, diagonal and ultradiagonal approaches", J MOL STRUC, 556(1-3), 2000, pp. 83-94
100. Szieberth, D; Veszpremi, T; Nguyen, MT
     Calculated heats of formation of simple phosphinidenes (phosphanylidenes, R-P)
     JOURNAL OF MOLECULAR STRUCTURE
     
     D. Szieberth et al., "Calculated heats of formation of simple phosphinidenes (phosphanylidenes, R-P)", J MOL STRUC, 556(1-3), 2000, pp. 143-149