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    1. Russo, N; Toscano, M; Grand, A
      Lithium affinity for DNA and RNA nucleobases. The role of theoretical information in the elucidation of the mass spectrometry data

      JOURNAL OF PHYSICAL CHEMISTRY B
    2. Mustanir; Mishima, M
      Binding interaction of the trimethylgermyl cation with acetophenones in the gas phase

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    3. Cao, J; Holmes, JL
      The determination of proton affinities of secondary alcohols from the dissociation of proton-bound molecular trios. A new application of the kinetic method

      EUROPEAN JOURNAL OF MASS SPECTROMETRY
    4. Mohr, M; Zipse, H
      Does the cationic or the radical character dominate the reactivity of alkene radical cations towards solvent molecules?

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    5. Shoeib, T; Rodriquez, CF; Siu, KWM; Hopkinson, AC
      A comparison of copper(I) and silver(I) complexes of glycine, diglycine and triglycine

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    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
    7. Bouchoux, G; Caunan, F; Leblanc, D; Nguyen, MT; Salpin, JY
      Protonation thermochemistry of ethyl halides

      CHEMPHYSCHEM
    8. Bagno, A; Kantlehner, W; Scherr, O; Vetter, J; Ziegler, G
      New formylating agents - Preparative procedures and mechanistic investigations

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    9. Bourcier, S; Bouchonnet, S; Hoppilliard, Y
      Ionization of 2,5-dihydroxybenzoic acid (DHB) matrix-assisted laser desorption ionization experiments and theoretical study

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    10. van der Rest, G; Marshall, AG
      Noise analysis for 2D tandem Fourier transform ion cyclotron resonance mass spectrometry

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    11. Higgins, PR; Hinde, RJ; Grimm, DT; Bloor, JE; Bartmess, JE
      The geometric dependence of acidity: hexamethyldisilazide anion

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    12. Makowski, M; Raczynska, ED; Chmurzynski, L
      Ab initio study of possible and preferred basic site(s) in polyfunctional N-1,N-1-dimethyl-N-2-cyanoformamidine

      JOURNAL OF PHYSICAL CHEMISTRY A
    13. Ervin, KM; Ramond, TM; Davico, GE; Schwartz, RL; Casey, SM; Lineberger, WC
      Naphthyl radical: Negative ion photoelectron spectroscopy, Franck-Condon simulation, and thermochemistry

      JOURNAL OF PHYSICAL CHEMISTRY A
    14. Petrie, S
      An improved theoretical sodium cation affinity scale?

      JOURNAL OF PHYSICAL CHEMISTRY A
    15. Koppel, IA; Schwesinger, R; Breuer, T; Burk, P; Herodes, K; Koppel, I; Leito, I; Mishima, M
      Intrinsic basicities of phosphorus imines and ylides: A theoretical study

      JOURNAL OF PHYSICAL CHEMISTRY A
    16. Vivekananda, S; Wolken, JK; Turecek, F
      Hydroxyl radical adducts to pyridine. The generation and properties of theelusive N-hydroxypyridyl radical

      JOURNAL OF PHYSICAL CHEMISTRY A
    17. Turecek, F; Wolken, JK
      Energetics of uracil cation radical and anion radical ion-molecule reactions in the gas phase

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

      JOURNAL OF PHYSICAL CHEMISTRY A
    19. Ding, YH; Li, ZS; Huang, XR; Sun, CC
      Theoretical study on structures and stability of HCCNN+ isomers

      JOURNAL OF PHYSICAL CHEMISTRY A
    20. Kryachko, ES; Zeegers-Huyskens, T
      Theoretical study of the CH center dot center dot center dot O interactionin fluoromethanes center dot H2O and chloromethanes center dot H2O complexes

      JOURNAL OF PHYSICAL CHEMISTRY A
    21. Bagno, A; Terrier, F
      Carbon and nitrogen basicity of aminothiophenes and anilines

      JOURNAL OF PHYSICAL CHEMISTRY A
    22. Ball, DW
      Tetrazane: Hartree-Fock, Gaussian-2 and-3, and complete basis set predictions of some thermochemical properties of N4H6

      JOURNAL OF PHYSICAL CHEMISTRY A
    23. Kryachko, E; Nguyen, MT; Zeegers-Huyskens, T
      Thiouracils: Acidity, basicity, and interaction with water

      JOURNAL OF PHYSICAL CHEMISTRY A
    24. Novak, I; Wei, XM; Chin, WS
      Electronic structures of very strong, neutral bases

      JOURNAL OF PHYSICAL CHEMISTRY A
    25. Lardin, HA; Squires, RR; Wenthold, PG
      Determination of the electron affinities of alpha- and beta-naphthyl radicals using the kinetic method with full entropy analysis. The C-H bond dissociation energies of naphthalene

      JOURNAL OF MASS SPECTROMETRY
    26. Drahos, L; Vekey, K
      MassKinetics: a theoretical model of mass spectra incorporating physical processes, reaction kinetics and mathematical descriptions

      JOURNAL OF MASS SPECTROMETRY
    27. Green-Church, KB; Limbach, PA; Freitas, MA; Marshall, AG
      Gas-phase hydrogen/deuterium exchange of positively charged mononucleotides by use of Fourier-transform ion cyclotron resonance mass spectrometry

      JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
    28. Topol, IA; McGrath, C; Chertova, E; Dasenbrock, C; Lacourse, WR; Eissenstat, MA; Burt, SK; Henderson, LE; Casas-Finet, JR
      Experimental determination and calculations of redox potential descriptorsof compounds directed against retroviral zinc fingers: Implications for rational drug design

      PROTEIN SCIENCE
    29. Nonami, H; Wu, FY; Thummel, RP; Fukuyama, Y; Yamaoka, H; Erra-Balsells, R
      Evaluation of pyridoindoles, pyridylindoles and pyridylpyridoindoles as matrices for ultraviolet matrix- assisted laser desorption/ionization time-of-flight mass spectrometry

      RAPID COMMUNICATIONS IN MASS SPECTROMETRY
    30. Nuutinen, JMJ; Purmonen, M; Ratilainen, J; Rissanen, K; Vainiotalo, P
      Mass spectrometric studies on pyridine-piperazine-containing ligands and their complexes with transition metals formed in solution

      RAPID COMMUNICATIONS IN MASS SPECTROMETRY
    31. Notario, R; Castano, O; Andres, JL; Elguero, J; Maier, G; Hermann, C
      An experimental and theoretical study of the basicity of tetra-tert-butyltetrahedrane

      CHEMISTRY-A EUROPEAN JOURNAL
    32. Haapala, M; Kolehmainen, E; Tamminen, J; Kauppinen, R; Linnanto, J; Virtanen, E; Suontamo, R; Vainiotalo, P
      Macrocycles prepared from lithocholic acid, piperazine and isomeric pyridine dicarboxylic acids and their selective affinities towards sodium and potassium

      MATERIALS SCIENCE & ENGINEERING C-BIOMIMETIC AND SUPRAMOLECULAR SYSTEMS
    33. Raczynska, ED; Darowska, M; Rudka, T; Makowski, M
      Tautomerism of neutral and monoprotonated histamine - a comparison of semi-empirical and ab initio quantum mechanical predictions for ' essential ' and ' scorpio ' conformations

      JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
    34. Abboud, JLM; Alkorta, I; Davalos, JZ
      Large structural effects in neutral and protonated species: a computational study

      JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
    35. Raczynska, ED; Decouzon, M; Gal, JF; Maria, PC; Gelbard, G; Vielfaure-Joly, F
      Gas-phase structural (internal) effects in strong organic nitrogen bases

      JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
    36. Feng, RF; Cooper, G; Brion, CE
      Ionic photofragmentation and photoionization of dimethyl ether in the VUV and soft X-ray regions (8.5-80 eV) - absolute oscillator strengths for molecular and dissociative photoionization

      CHEMICAL PHYSICS
    37. De Oliveira, G; Martin, JML; Silwal, IKC; Liebman, JF
      Definitive heat of formation of methylenimine, CH2 = NH, and of methylenimmonium ion, CH2NH2+, by means of W2 theory

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    38. Charbonneau, P; Jean-Claude, B; Whitehead, MA
      Synthesis of a prodrug: a semi-empirical PM3 study

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    39. Raczynska, ED; Rudka, T; Darowska, M
      Influence of rotational isomerism on tautomerism and basicity of histamineand its model 4(5)-alkylimidazoles - AM1 studies for isolated molecules

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    40. Liu, GX; Ding, YH; Li, ZS; Huang, XR; Sun, CC
      Theoretical revisit on potential energy surface of [C3H6N](+)

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    41. Vila, A; Mosquera, RA
      On the perfluorination of alkyl ethers. An electron density study under the AIM approach

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    42. 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
    43. Ogorodnikova, NA; Mitnik, DG
      Ab initio study of the additivity concept applied for the effects of one substituent within cyclic compounds

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    44. Noguera, M; Rodriguez-Santiago, L; Sodupe, M; Bertran, J
      Protonation of glycine, serine and cysteine. Conformations, proton affinities and intrinsic basicities

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    45. Vila, A; Mosquera, RA
      Electron density analysis of small ring ethers

      TETRAHEDRON
    46. Denk, MK; Rodezno, JM
      Synthesis and reactivity of subvalent compounds Part 10. Fast deuterium labeling and the basicity of stable diamino carbenes (imidazole-2-ylidenes)

      JOURNAL OF ORGANOMETALLIC CHEMISTRY
    47. Mladenova, G; Chen, L; Rodriquez, CF; Siu, KWM; Johnston, LJ; Hopkinson, AC; Lee-Ruff, E
      Studies of 9-fluorenyl carbocations. Intramolecular hydride migration in asubstituted 9-fluorenyl carbocation

      JOURNAL OF ORGANIC CHEMISTRY
    48. Schulze, SM; Santella, N; Grabowski, JJ; Lee, JK
      The anionic oxy-cope rearrangement: Using chemical reactivity to reveal the facile isomerization of the parent substrates in the gas phase

      JOURNAL OF ORGANIC CHEMISTRY
    49. Szlavik, Z; Tarkanyi, G; Gomory, A; Tarczay, G; Rabai, J
      Convenient syntheses and characterization of fluorophilic perfluorooctyl-propyl amines and ab initio calculations of proton affinities of related model compounds

      JOURNAL OF FLUORINE CHEMISTRY
    50. Dixon, DA; Feller, D; Peterson, KA
      Heats of formation and ionization energies of NHx, x=0-3

      JOURNAL OF CHEMICAL PHYSICS
    51. Park, ST; Kim, SK; Kim, MS
      One-photon mass-analyzed threshold ionization spectroscopy of 1-and 2-iodopropanes in vacuum ultraviolet

      JOURNAL OF CHEMICAL PHYSICS
    52. Marino, T; Russo, N; Tocci, E; Toscano, M
      Gas-phase acidity of proline from density functional computations

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    53. Molder, U; Burk, P; Koppel, IA
      Quantum chemical calculations of geometries and gas-phase deprotonation energies of linear polyyne chains

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    54. Petrie, S
      Hydrogen isocyanide, HNC: A key species in the chemistry of Titan's ionosphere?

      ICARUS
    55. Choi, KH; Lii, HJ; Karpfen, A; Yoon, CJ; Park, J; Choi, YS
      Hydrogen-bonding interaction of methyl-substituted pyridines with thioacetamide: steric hindrance of methyl group

      CHEMICAL PHYSICS LETTERS
    56. Yao, XD; Freas, A; Ramirez, J; Demirev, PA; Fenselau, C
      Proteolytic O-18 labeling for comparative proteomics: Model studies with two serotypes of adenovirus

      ANALYTICAL CHEMISTRY
    57. Gal, JF; Decouzon, M; Maria, PC; Gonzalez, AI; Mo, O; Yanez, M; El Chaouch, S; Guillemin, JC
      Acidity trends in alpha,beta-unsaturated alkanes, silanes, germanes, and stannanes

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    58. Sprung, D; Jost, C; Reiner, T; Hansel, A; Wisthaler, A
      Acetone and acetonitrile in the tropical Indian Ocean boundary layer and free troposphere: Aircraft-based intercomparison of AP-CIMS and PTR-MS measurements

      JOURNAL OF GEOPHYSICAL RESEARCH-ATMOSPHERES
    59. Alves, S; Fournier, F; Tabet, JC; Quelquejeu, M; Valery, JM
      Estimation of a nucleoside proton affinity scale from dissociations of hydrogen-bound heterodimer constituted with amino acid partners

      EUROPEAN JOURNAL OF MASS SPECTROMETRY
    60. Hovey, JK; Likholyot, A
      On mass discrimination in high-pressure mass spectrometry: potential errors in measurements leading to absolute ion abundances

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    61. Bouchoux, G; Choret, N
      Intramolecular hydrogen migrations in ionized aliphatic alcohols. Barton type and related rearrangements

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    62. Luna, A; Alcami, M; Mo, O; Manez, M
      Cu+ reactivity trends in sp, sp(2), and sp(3) nitrogen, phosphorus, and arsenic containing bases

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    63. Aue, DH; Guidoni, M; Betowski, LD
      Ab initio calculated gas-phase basicities of polynuclear aromatic hydrocarbons

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    64. McMahon, TB
      Thermochemical ladders: Scaling the ramparts of gaseous ion energetics

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    65. Aubry, C; Holmes, JL
      Correlating thermochemical data for gas-phase ion chemistry

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    66. Bouchoux, G; Gaudin, B; Leblanc, D; Yanez, M; Mo, O
      Is ionized cyclopropylamine cyclic?

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    67. Hammerum, S; Henriksen, T
      The rearrangement and simple cleavage of metastable octanamine radical cations

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    68. Ervin, KM
      Microcanonical analysis of the kinetic method. The meaning of the "effective temperature"

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    69. Milburn, RK; Bohme, DK; Hopkinson, AC
      Small-ring carbenes carrying a positive charge: the effects of substituting by CN in c-C4H3+

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    70. 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
    71. Traeger, JC
      Neutral and cationic heats of formation for ketene, methylketene, and dimethylketene

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    72. Baer, T; Song, Y; Liu, JB; Chen, WW; Ng, CY
      Pulsed field ionization-photoelectron photoion coincidence spectroscopy with synchrotron radiation: The heat of formation of the C2H5+ ion

      FARADAY DISCUSSIONS
    73. Denault, JW; Wang, F; Cooks, RG; Gozzo, FC; Eberlin, MN
      Structural characterization of clusters formed from alkyl nitriles and themethyl cation

      JOURNAL OF PHYSICAL CHEMISTRY A
    74. 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

      JOURNAL OF PHYSICAL CHEMISTRY A
    75. 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

      JOURNAL OF PHYSICAL CHEMISTRY A
    76. van Mourik, T; Dunning, TH; Peterson, KA
      Ab initio characterization of the HCOx (x = -1, 0, +1) species: Structures, vibrational frequencies, CH pond dissociation energies, and HCO ionization potential and electron affinity

      JOURNAL OF PHYSICAL CHEMISTRY A
    77. Papai, I; Jancso, G
      Hydrogen bonding in methyl-substituted pyridine-water complexes: A theoretical study

      JOURNAL OF PHYSICAL CHEMISTRY A
    78. Ngoka, LCM; Gross, ML
      Location of alkali metal binding sites in endothelin a selective receptor antagonists, cyclo(D-Trp-D-Asp-Pro-D-Val-Leu) and cyclo(D-Trp-D-Asp-Pro-D-Ile-Leu), from multistep collisionally activated decompositions

      JOURNAL OF MASS SPECTROMETRY
    79. Nemirovskiy, OV; Gross, ML
      Intrinsic Ca2+ affinities of peptides: Application of the kinetic method to analogs of calcium-binding site III of rabbit skeletal troponin C

      JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
    80. Flora, JW; Shillady, DD; Muddiman, DC
      An experimental and theoretical study of the gas-phase decomposition of monoprotonated peptide nucleic acids

      JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
    81. Rodriquez, CF; Guo, X; Shoeib, T; Hopkinson, AC; Siu, KWM
      Formation of [M-nH+mNa]((m-n)+) and [M-nH+mK]((m-n)+) ions in electrospraymass spectrometry of peptides and proteins

      JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
    82. Laine, O; Osterholm, H; Jarvinen, H; Wickstrom, K; Vainiotalo, P
      Qualitative and quantitative end-group analysis of a small molecular weight polyester by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry

      RAPID COMMUNICATIONS IN MASS SPECTROMETRY
    83. Cren-Olive, C; Deprez, S; Lebrun, S; Coddeville, B; Rolando, C
      Characterization of methylation site of monomethylflavan-3-ols by liquid chromatography/electrospray ionization tandem mass spectrometry

      RAPID COMMUNICATIONS IN MASS SPECTROMETRY
    84. Rasmussen, DR; Radom, L
      Hemispiroalkaplanes: Hydrocarbon cage systems with a pyramidal-tetracoordinate carbon atom and remarkable basicity

      CHEMISTRY-A EUROPEAN JOURNAL
    85. Raabe, G; Wang, YK; Fleischhauer, J
      Calculation of the proton affinities of primary, secondary, and tertiary amines using semiempirical and ab initio methods

      ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES
    86. Borve, KJ; Thomas, TD
      The calculation of initial-state effects on inner-shell ionization energies

      JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
    87. Allwood, DA; Dyer, PE
      Quantitative fluorescence measurements performed on typical matrix molecules in matrix-assisted laser desorption/ionisation

      CHEMICAL PHYSICS
    88. De Souza, HF; Guadagnini, PH; Custodio, R; Goddard, JD
      The correlation of proton affinities with atomic charges and electronegativities for the group 14 to 17 hydrides

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    89. Aleman, C
      Acid/base properties of flavonoids hydroxylated at positions 2 and 3: a novel quantum mechanical study in gas-phase and solution

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    90. Senn, HM; Deubel, DV; Blochl, PE; Togni, A; Frenking, G
      Phosphane lone-pair energies as a measure of ligand donor strengths and relation to activation energies

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    91. Marino, T; Russo, N; Toscano, M
      Gas-phase metal ion (Li+, Na+, Cu+) affinities of glycine and alanine

      JOURNAL OF INORGANIC BIOCHEMISTRY
    92. Marino, T; Russo, N; Sicilia, E; Toscano, M; Mineva, T
      Density functional computations and mass spectrometric measurements. Can this coupling enlarge the knowledge of gas-phase chemistry

      ADVANCES IN QUANTUM CHEMISTRY, VOL 36
    93. Denk, MK; Rodezno, JM
      Synthesis and reactivity of subvalent compounds - Part 10. Fast deuterium labeling and the basicity of stable diamino carbenes (imidazole-2-ylidenes)

      JOURNAL OF ORGANOMETALLIC CHEMISTRY
    94. Forde, NR; Butler, LJ; Ruscic, B; Sorkhabi, O; Qi, F; Suits, A
      Characterization of nitrogen-containing radical products from the photodissociation of trimethylamine using photoionization detection

      JOURNAL OF CHEMICAL PHYSICS
    95. Ding, YH; Li, ZS; Huang, XR; Sun, CC
      CCNN: The last kinetically stable isomer of cyanogen

      JOURNAL OF CHEMICAL PHYSICS
    96. Tossell, JA; Sahai, N
      Calculating the acidity of silanols and related oxyacids in aqueous solution

      GEOCHIMICA ET COSMOCHIMICA ACTA
    97. Popelier, PLA
      On the full topology of the Laplacian of the electron density

      COORDINATION CHEMISTRY REVIEWS
    98. Mustanir; Shimada, K; Ohta, F; Mishima, M
      Binding interaction of the trimethylsilyl cation with oxygen and nitrogen bases in the gas phase. Acetopheones, benzaldehydes, pyridines, anilines, and N,N-dimethylanilines

      BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN
    99. Pliego, JR; Riveros, JM
      New values for the absolute solvation free energy of univalent ions in aqueous solution

      CHEMICAL PHYSICS LETTERS
    100. 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

      CHEMICAL PHYSICS LETTERS


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Documento generato il 15/08/20 alle ore 13:15:46