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La ricerca find articoli where soggetti phrase all words 'BOND-DISSOCIATION ENERGIES' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 460 riferimenti
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    1. Xiao, Y
      Modeling the kinetics and mechanisms of petroleum and natural gas generation: A first principles approach

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    2. Glendening, ED; Petillo, PA
      Structure and energetics of Gd(III) interactions with water and ammonia

      JOURNAL OF PHYSICAL CHEMISTRY B
    3. Ionita, P; Whitwood, AC; Gilbert, BC
      Synthesis and characterisation of some novel hetero-diradicals containing linked hydrazyl and aminoxyl (nitroxide) moieties

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    4. Zhao, YX; Lu, Y; Parker, VD
      Non-steady-state kinetic studies of the real kinetic isotope effects and Arrhenius activation parameters for the proton transfer reactions of 9,10-dimethylanthracene radical cation with pyridine bases

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    5. Dang, HS; Roberts, BP; Tocher, DA
      Selective radical-chain epimerisation at electron-rich chiral tertiary C-Hcentres using thiols as protic polarity-reversal catalysts

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 1
    6. Baciocchi, E; Gerini, MF; Lanzalunga, O; Lapi, A; Lo Piparo, MG; Mancinelli, S
      Isotope-effect profiles in the oxidative N-demethylation of N,N-dimethylanilines catalysed by lignin peroxidase and a chemical model

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    7. Bogdanov, B; Lee, HJS; McMahon, TB
      Influence of fluorine substitution on the structures and thermochemistry of chloride ion-ether complexes in the gas phase

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    8. Bluhm, BK; Shields, SJ; Bayse, CA; Hall, MB; Russell, DH
      Determination of copper binding sites in peptides containing basic residues: a combined experimental and theoretical study

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    9. Nicoll, JB; Dearden, DV
      Reactions of multidentate ligands with ligated alkali cation complexes: self-exchange and "sandwich" complex formation kinetics of gas phase crown ether-alkali cation complexes

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    10. Reddy, RR; Ahammed, YN; Gopal, KR; Azeem, PA; Rao, TVR
      Physico-chemical parameters of alkali halides using optical electronegativity

      INFRARED PHYSICS & TECHNOLOGY
    11. Zils, R; Inomata, S; Imamura, T; Miyoshi, A; Washida, N
      Determination of the equilibrium constant and thermodynamic parameters forthe reaction of pentadienyl radicals with O-2

      JOURNAL OF PHYSICAL CHEMISTRY A
    12. Dransfeld, A; Landuyt, L; Flock, M; Nguyen, MT; Vanquickenborne, LG
      How the fourteen most stable CH4P2 isomers interconvert - An ab initio/NMRstudy

      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. Pokon, EK; Liptak, MD; Feldgus, S; Shields, GC
      Comparison of CBS-QB3, CBS-APNO, and G3 predictions of gas phase deprotonation data

      JOURNAL OF PHYSICAL CHEMISTRY A
    15. Stefanic, I; Bonifacic, M; Asmus, KD; Armstrong, DA
      Absolute rate constants and yields of transients from hydroxyl radical andH atom attack on glycine and methyl-substituted glycine anions

      JOURNAL OF PHYSICAL CHEMISTRY A
    16. Shamasundar, KR; Arunan, E
      Chlorofluoroamines: Ab initio and DFT studies on their structure, enthalpies of formation, and unimolecular reaction pathways

      JOURNAL OF PHYSICAL CHEMISTRY A
    17. Widmer-Cooper, AN; Lindoy, LF; Reimers, JR
      The effect of alkylation of N- and O-donor atoms on their strength of coordination to silver(I)

      JOURNAL OF PHYSICAL CHEMISTRY A
    18. Sun, HY; Bozzelli, JW
      Structures, intramolecular rotation barriers, and thermochemical properties of radicals derived from H atom loss in mono-, di-, and trichloromethanoland parent chloromethanols

      JOURNAL OF PHYSICAL CHEMISTRY A
    19. Wang, JQ; Long, GT; Weitz, E
      Real time infrared spectroscopic probe of the reactions of Fe(CO)(3) and Fe(CO)(4) with N-2 in the gas phase

      JOURNAL OF PHYSICAL CHEMISTRY A
    20. Ngugen, TL; Mebel, AM; Kaiser, RI
      A theoretical investigation of the triplet carbon atom C(P-3) plus vinyl radical C2H3((2)A ') reaction and thermochemistry of C3Hn (n=1-4) species

      JOURNAL OF PHYSICAL CHEMISTRY A
    21. 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
    22. Cramer, CJ; Thompson, J
      Quantum chemical characterization of singlet and triplet didehydroindenes

      JOURNAL OF PHYSICAL CHEMISTRY A
    23. Barckholtz, C; Barckholtz, TA; Hadad, CM
      A mechanistic study of the reactions of H, O ((3)p), and OH with monocyclic aromatic hydrocarbons by density functional theory

      JOURNAL OF PHYSICAL CHEMISTRY A
    24. Dearden, DV; Liang, YJ; Nicoll, JB; Kellersberger, KA
      Study of gas-phase molecular recognition using Fourier transform ion cyclotron resonance mass spectrometry (FTICR/MS)

      JOURNAL OF MASS SPECTROMETRY
    25. Gal, JF; Maria, PC; Raczynska, ED
      Thermochemical aspects of proton transfer in the gas phase

      JOURNAL OF MASS SPECTROMETRY
    26. Totten, LA; Roberts, AL
      Calculated one- and two-electron reduction potentials and related molecular descriptors for reduction of alkyl and vinyl halides in water

      CRITICAL REVIEWS IN ENVIRONMENTAL SCIENCE AND TECHNOLOGY
    27. Chen, R; Li, L
      Reactions of atomic transition-metal ions with long-chain alkanes

      JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
    28. da Silva, MAVR; Matos, MAR; Miranda, MS; Sousa, MHFA; dos Santos, RMB; Bizarro, MM; Simoes, JAM
      Standard enthalpies of formation of 2,6-di-tert-butyl-4-methylphenol and 3,5-di-tert-butylphenol and their phenoxy radicals

      STRUCTURAL CHEMISTRY
    29. Finkelshtein, EI
      Radical stabilization energy as a measure of the spectral properties and reactivity trends in homologous groups

      JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
    30. Ganguly, B; Fuchs, B
      Probing the influence of stereoelectronic effects on lithium affinity in 1,3-and 1,4-dioxa systems

      JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
    31. Berning, DE; Miedaner, A; Curtis, CJ; Noll, BC; DuBois, MCR; Dubois, DL
      Free-energy relationships between the proton and hydride donor abilities of [HNi(diphosphine)(2)](+) complexes and the half-wave potentials of their conjugate bases

      ORGANOMETALLICS
    32. Harvey, JN
      Electronic effects on the stability of isomeric alkyl transition metal compounds

      ORGANOMETALLICS
    33. Li, JH; Gao, JJ; Feng, DC; Feng, SY
      Theoretical study of the complexes of first-row transition metals with SiH2

      CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
    34. Armentrout, PB
      Reactions and thermochemistry of small transition metal cluster ions

      ANNUAL REVIEW OF PHYSICAL CHEMISTRY
    35. Chen, Y; Hartmann, M; Frenking, G
      Theoretical studies of organometallic compounds. 44 Ligand site preferencein iron tetracarbonyl complexes Fe(CO)(4)L (L = CO, CS, N-2, NO+, CN-, NC-, eta(2)-C2H4, eta(2)-C2H2, CCH2, CH2, CF2, NH3, NF3, PH3, PF3, eta(2)-H-2)

      ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
    36. Cherkasov, AR; Jonsson, M; Galkin, VI; Cherkasov, RA
      Correlation analysis in the chemistry of free radicals

      USPEKHI KHIMII
    37. Fielding, AJ; Roberts, BP
      Radical-chain isomerisation of allyl silyl ethers to silyl enol ethers in the presence of thiols as polarity reversal catalysts

      TETRAHEDRON LETTERS
    38. Abbiati, G; Arcadi, A; Attanasi, OA; De Crescentini, L; Rossi, E
      Synthesis of functionalised pyrazolones and imidazolines/imidazoles through divergent cyclisation reactions

      TETRAHEDRON
    39. Ballesteros, OG; Maretti, L; Sastre, R; Scaiano, JC
      Kinetics of cap separation in nitroxide-regulated "living" free radical polymerization: Application of a novel methodology involving a prefluorescentnitroxide switch

      MACROMOLECULES
    40. Innorta, G; Torroni, S; Maranzana, A; Tonachini, G
      Entropy effects in gas phase ion-molecule association reactions

      JOURNAL OF ORGANOMETALLIC CHEMISTRY
    41. Cubbage, JW; Tetzlaff, TA; Groundwater, H; McCulla, RD; Nag, M; Jenks, WS
      Bimolecular photoreduction of aromatic sulfoxides

      JOURNAL OF ORGANIC CHEMISTRY
    42. Allen, AD; Porter, J; Tahmassebi, D; Tidwell, TT
      Nitroxyl radical addition to pentafulvenones forming cyclopentadienyl radicals: A test for cyclopentadienyl radical destabilization

      JOURNAL OF ORGANIC CHEMISTRY
    43. Varlamov, VT; Denisov, ET; Chatgilialoglu, C
      Reactivity of tris(trimethylsilyl)silane toward diarylaminyl radicals

      JOURNAL OF ORGANIC CHEMISTRY
    44. Lucarini, M; Pedulli, GF; Valgimigli, L; Amorati, R; Minisci, F
      Thermochemical and kinetic studies of a bisphenol antioxidant

      JOURNAL OF ORGANIC CHEMISTRY
    45. Yang, Z; Ng, D; Garcia-Garibay, MA
      Engineering reactions in crystalline solids: Photochemical generation of secondary and tertiary enol radical pairs from crystalline ketodiesters

      JOURNAL OF ORGANIC CHEMISTRY
    46. Rubner, O; Engel, V
      Multiple fragmentation dynamics after laser excitation: A simple theoretical approach

      JOURNAL OF CHEMICAL PHYSICS
    47. Dribinski, V; Potter, AB; Demyanenko, AV; Reisler, H
      Photodissociation dynamics of the CH2Cl radical: Ion imaging studies of the Cl+CH2 channel

      JOURNAL OF CHEMICAL PHYSICS
    48. Schwerdtfeger, P; Sohnel, T; Pernpointner, M; Laerdahl, JK; Wagner, FE
      Comparison of ab initio and density functional calculations of electric field gradients: The Fe-57 nuclear quadrupole moment from Mossbauer data

      JOURNAL OF CHEMICAL PHYSICS
    49. Rivas, BL; Pooley, SA; Maturana, HA; Villegas, S
      Sorption properties of poly(styrene-co-divinylbenzene) amine functionalized weak resin

      JOURNAL OF APPLIED POLYMER SCIENCE
    50. Morokuma, K; Musaev, DG; Vreven, T; Basch, H; Torrent, M; Khoroshun, DV
      Model studies of the structures, reactivities, and reaction mechanisms of metalloenzymes

      IBM JOURNAL OF RESEARCH AND DEVELOPMENT
    51. Allen, AD; Tidwell, TT
      Antiaromaticity in open-shell cyclopropenyl to cycloheptatrienyl cations, anions, free radicals, and radical ions

      CHEMICAL REVIEWS
    52. Potter, AB; Dribinski, V; Demyanenko, A; Reisler, H
      Competitive channels in the jet-cooled photodissociation of the CH2Cl radical

      CHEMICAL PHYSICS LETTERS
    53. Fedorov, DG; Nakajima, T; Hirao, K
      Analytic gradient for the relativistic elimination of small components (RESCs) approach

      CHEMICAL PHYSICS LETTERS
    54. Hawkins, CL; Davies, MJ
      Generation and propagation of radical reactions on proteins

      BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS
    55. Blanksby, SJ; Ramond, TM; Davico, GE; Nimlos, MR; Kato, S; Bierbaum, VM; Lineberger, WC; Ellison, GB; Okumura, M
      Negative-ion photoelectron spectroscopy, gas-phase acidity, and thermochemistry of the peroxyl radicals CH3OO and CH3CH2OO

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    56. Snelgrove, DW; Lusztyk, J; Banks, JT; Mulder, P; Ingold, KU
      Kinetic solvent effects on hydrogen-atom abstractions: Reliable, quantitative predictions via a single empirical equation

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    57. Lu, Y; Zhao, YX; Parker, VD
      Proton transfer reactions of methylanthracene radical cations with pyridine bases under non-steady-state conditions. Real kinetic isotope effect evidence for extensive tunneling

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    58. Tanko, JM; Friedline, R; Suleman, NK; Castagnoli, N
      tert-butoxyl as a model for radicals in biological systems: Caveat emptor

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    59. Soper, JD; Kaminsky, W; Mayer, JM
      Activation of an anilido ligand for nucleophilic aromatic substitution by an oxidizing Os(IV) center

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    60. Jiao, TJ; Leu, GL; Farrell, GJ; Burkey, TJ
      Photoacoustic calorimetry and quantum yields of Mo(CO)(6) ligand exchange in linear alkanes: Determination of volume of reaction, energetics, and kinetics of nucleophile displacement of alkane from Mo(CO)(5)(alkane)

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    61. Engel, PS; Pan, L; Ying, YM; Alemany, LB
      Thermolysis of free-radical initiators: tert-butylazocumene and its 1,3-and 1,4-bisazo and 1,3,5-trisazo analogues

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    62. Yang, Z; Garcia-Garibay, MA
      Engineering reactions in crystalline solids: Radical pairs in crystals of dialkyl 1,3-acetolaedicarboxylates

      ORGANIC LETTERS
    63. Luna, A; Gevrey, S; Tortajada, J
      Modeling the interaction of the phosphate group in nucleotides with copper(I) in the gas phase: Reactivity of Cu+ with orthophosphoric acid and its monomethyl ester

      JOURNAL OF PHYSICAL CHEMISTRY B
    64. Bertrand, S; Hoffmann, N; Pete, JP
      Highly efficient and stereoselective radical addition of tertiary amines to electron-deficient alkenes - Application to the enantioselective synthesis of necine bases

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    65. Lucius, R; Mayr, H
      Constant selectivity relationships of addition reactions of carbanions

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    66. Hermida-Ramon, JM; Rios, MA
      Ab initio molecular analysis of dimethyl ether dimer. Thermodynamic properties

      THEORETICAL CHEMISTRY ACCOUNTS
    67. Hill, SE; Feller, D
      Theoretical study of cation/ether complexes: 15-crown-5 and its alkali metal complexes

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    68. 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
    69. Brodbelt, JS
      Probing molecular recognition by mass spectrometry

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

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    71. Sievers, MR; Chen, YM; Haynes, CL; Armentrout, PB
      Activation of CH4, C2H6, and C3H8 by gas-phase Nb+ and the thermochemistryof Nb-ligand complexes

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    72. Bartmess, JE; Pittman, JL; Aeschleman, JA; Deakyne, CA
      The temperature dependence of absolute gas phase acidities

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    73. Shen, NZ; Pope, RM; Dearden, DV
      Fundamental factors controlling the exchange of multidentate ligands: displacement of 12-crown-4 and triglyme from complexes with divalent alkaline earth cations

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    74. Schalley, CA
      Supramolecular chemistry goes gas phase: the mass spectrometric examination of noncovalent interactions in host-guest chemistry and molecular recognition

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    75. Groves, JT; Wang, CCY
      Nitric oxide synthase: models and mechanisms

      CURRENT OPINION IN CHEMICAL BIOLOGY
    76. Ma, XL; Schobert, HH
      Estimating heats of formation of hydrocarbon radicals by a combination of semiempirical calculation and family correlation with experimental values

      JOURNAL OF PHYSICAL CHEMISTRY A
    77. Chen, CJ; Bozzelli, JW
      Thermochemical property, pathway and kinetic analysis on the reactions of allylic isobutenyl radical with O-2: an elementary reaction mechanism for isobutene oxidation

      JOURNAL OF PHYSICAL CHEMISTRY A
    78. Cedeno, DL; Weitz, E
      Reactions of Fe(CO)(3) and Fe(CO)(4) with C2Cl(4) in the gas phase monitored by transient infrared spectroscopy: Formation of Fe(CO)(4)(C2Cl4), Fe(CO)(3)(C2Cl4)(2), and novel chloride complexes resulting from the oxidative addition of C2Cl4

      JOURNAL OF PHYSICAL CHEMISTRY A
    79. Fadden, MJ; Hadad, CM
      Unimolecular decomposition of the 2-oxepinoxy radical: A key seven-membered ring intermediate in the thermal oxidation of benzene

      JOURNAL OF PHYSICAL CHEMISTRY A
    80. Il'ichev, YV; Wirz, J
      Rearrangements of 2-nitrobenzyl compounds. 1. Potential energy surface of 2-nitrotoluene and its isomers explored with ab initio and density functional theory methods

      JOURNAL OF PHYSICAL CHEMISTRY A
    81. Haworth, NL; Smith, MH; Bacskay, GB; Mackie, JC
      Heats of formation of hydrofluorocarbons obtained by Gaussian-3 and related quantum chemical computations

      JOURNAL OF PHYSICAL CHEMISTRY A
    82. Fadden, MJ; Hadad, CM
      Rearrangement pathways of arylperoxy radicals. I. The azabenzenes

      JOURNAL OF PHYSICAL CHEMISTRY A
    83. Louis, F; Gonzalez, CA; Huie, RE; Kurylo, MJ
      An ab initio study of the kinetics of the reactions of halomethanes with the hydroxyl radical. 1. CH2Br2

      JOURNAL OF PHYSICAL CHEMISTRY A
    84. Perlinger, JA; Venkatapathy, R; Harrison, JF
      Linear free energy relationships for polyhalogenated alkane transformationby electron-transfer mediators in model aqueous systems

      JOURNAL OF PHYSICAL CHEMISTRY A
    85. Orlov, YD; Takhistov, VV
      A new procedure for estimating the enthalpies of formation for RCH2 centerdot free radicals

      MENDELEEV COMMUNICATIONS
    86. Muftakhov, MV; Khatymov, RV; Mazunov, VA; Ponomarev, DA; Takhistov, VV; Vatlina, LP
      Thermochemistry of organic and hetero-organic species - Thermochemical determination of the structure of negative ions on the basis of data from resonance electron capture mass spectrometry. Phenol, its chlorinated derivatives and a thioanalogue

      RAPID COMMUNICATIONS IN MASS SPECTROMETRY
    87. Durust, N; Akay, MA; Durust, Y; Kilic, E
      Protonation constants of some N-substituted amidoximes in a 50% ethanol-water mixture (v/v)

      ANALYTICAL SCIENCES
    88. Gostowski, RC; Bailey, T; Bonner, SD; Emrich, EE; Steelman, SL
      Steric hindrance effects on bimolecular coupling rate constants of carbon-centered radicals

      JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
    89. Zhang, XY; Nau, WM
      Aryl substituent effects and solvent effects on the decarbonylation of phenacetyl radicals

      JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
    90. Astruc, D; Blais, JC; Cloutet, E; Djakovitch, L; Rigaut, S; Ruiz, J; Sartor, V; Valerio, C
      The first organometallic dendrimers: Design and redox functions

      DENDRIMERS II
    91. Hermida-Ramon, JM; Rios, MA
      An ab initio polarizable intermolecular potential for dimethyl ether: application to liquid simulations

      CHEMICAL PHYSICS
    92. Fujii, T
      Alkali-metal ion/molecule association reactions and their applications to mass spectrometry

      MASS SPECTROMETRY REVIEWS
    93. DuBois, MR; Vasquez, LD; Ciancanelli, RF; Noll, BC
      Electrophilic substitution of nitrogen heterocycles by molybdenum sulfide complexes

      ORGANOMETALLICS
    94. Ghebreyessus, KY; Nelson, JH
      Base-promoted hydroalkylation reactions of 1,3,5-Me3C6H3, p-MeC6H4CHMe2, C6Me6, p-MeC6H4Me, and MeC6H5 ligands coordinated to ruthenium(II)

      ORGANOMETALLICS
    95. Vreven, T; Morokuma, K
      On the application of the IMOMO (integrated molecular orbital plus molecular orbital) method

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    96. 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
    97. Jursic, BS
      Complete basis set investigation of the formation of the magnesium cation through magnesium atom interactions with molecular oxygen cation in gas phase

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    98. Jursic, BS
      Density functional theory and complete basis set ab initio computational study of the molecular interaction between the magnesium atom and nitrogen oxide cation: is the nitrogen oxide cation responsible for higher magnesium cation/atom ratio in the Earth's upper atmosphere?

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    99. Jursic, BS
      Theoretical study of structural properties, infrared spectra, and energetic properties of C4H4 isomers

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    100. Jursic, BS
      Density functional theory study of multiprotonated BH5

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM


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Documento generato il 05/06/20 alle ore 16:04:06