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    1. Forner, W; Badawi, HM; Al-Saadi, AA; Ali, SA
      Vibrational assignments and derived potential energy distributions for tri- and difluoromethyl ketene by density functional calculations

      JOURNAL OF MOLECULAR MODELING
    2. Forner, W; Badawi, HM
      Theoretical vibrational spectra of cyclohexanecarboxaldehyde

      JOURNAL OF MOLECULAR MODELING
    3. Bell, S; Zhu, XD; Guirgis, GA; Durig, JR
      Infrared and Raman spectra, conformational stability, ab initio calculations of structure and vibrational assignment of 5-fluoropent-2-yne

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    4. Kinoshita, S; Kojima, H; Suzuki, T; Ichimura, T; Yoshida, K; Sakai, M; Fujii, M
      Pulsed field ionization zero kinetic energy photoelectron study on methylanisole molecules in a supersonic jet

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    5. Cabral, BJC; Guedes, RC; Pai-Panandiker, RS; de Castro, CAN
      Hydrogen bonding and the dipole moment of hydrofluorocarbons by density functional theory

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    6. Smith, DW
      Carbon-carbon pi antibonding effects on the thermochemistry of alkanes, elucidated by angular overlap and MO calculations

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    7. Zink, R; Tekautz, G; Kleewein, A; Hassler, K
      Gauche, ortho, transoid and anti conformations of the tetrasilanes SiMe3SiX2SiX2SiMe3 (X = H, F, Cl, Br, I): A computational and vibrational spectroscopic study

      CHEMPHYSCHEM
    8. McKean, DC; Torto, I
      Infrared and quantum-chemical studies of the structure and vibrations of trisilylamine

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    9. Blasco, S; Demachy, I; Jean, Y; Lledos, A
      DFT study of the structural and redox properties of [Cp2Fe2S4](q) complexes (q=0,+2,+1 and-2)

      NEW JOURNAL OF CHEMISTRY
    10. Li, ZH; Fan, KN; Wong, MW
      Stereochemistry of radical halogenation reactions. An ab initio molecular orbital study

      JOURNAL OF PHYSICAL CHEMISTRY A
    11. van Duin, ACT; Dasgupta, S; Lorant, F; Goddard, WA
      ReaxFF: A reactive force field for hydrocarbons

      JOURNAL OF PHYSICAL CHEMISTRY A
    12. Deretey, E; Shapiro, M; Brumer, P
      Chiral molecules with achiral excited states: A computational study of 1,3-dimethylallene

      JOURNAL OF PHYSICAL CHEMISTRY A
    13. Nishimura, Y; Tsuji, T; Sekiya, H
      Theoretical study of 5-phenyltropolone in the S-0 and S-1 states

      JOURNAL OF PHYSICAL CHEMISTRY A
    14. Engelhardt, C; Keske, JC; Rees, FS; Self-Medlin, YB; Yoo, HS; Pate, BH
      Very slow intramolecular vibrational energy redistribution (IVR) for molecules in planar conformations

      JOURNAL OF PHYSICAL CHEMISTRY A
    15. Inoue, K; Takeuchi, H; Konaka, S
      Molecular structures of related compounds of mesogens studied by H-1 NMR using a liquid crystal solvent: Tolan and trans-azobenzene

      JOURNAL OF PHYSICAL CHEMISTRY A
    16. Jung, DW; Bozzelli, JW
      Structure, torsional potentials, and thermodynamic properties Delta H degrees(f298), S degrees(298), and C-p(T) of chloro-dimethyl ethers: CH2ClOCH3,CHCl2OCH3, and CCl3OCH3. Density functional and ab initio calculations

      JOURNAL OF PHYSICAL CHEMISTRY A
    17. Koch, DM; Khieu, NH; Peslherbe, GH
      Ab initio studies of the glyoxal unimolecular dissociation pathways

      JOURNAL OF PHYSICAL CHEMISTRY A
    18. Ihee, H; Kua, J; Goddard, WA; Zewail, AH
      CF2XCF2X and CF2XCF2 center dot radicals (X = Cl, Br, I): Ab initio and DFT studies and comparison with experiments

      JOURNAL OF PHYSICAL CHEMISTRY A
    19. Macrae, RM; Carmichael, I
      Density functional studies of hydrogen atom addition to the C=S bond

      JOURNAL OF PHYSICAL CHEMISTRY A
    20. Le, TN; Lee, HY; Mebel, AM; Kaiser, RI
      Ab initio MO study of the triplet C3H4 potential energy surface and the reaction of C(P-3(j)) with ethylene, C2H4

      JOURNAL OF PHYSICAL CHEMISTRY A
    21. Pereira, JCG; Catlow, CRA; Price, GD
      Molecular dynamics simulation of liquid H2O, MeOH, EtOH, Si(OMe)(4), and Si(OEt)(4), as a function of temperature and pressure

      JOURNAL OF PHYSICAL CHEMISTRY A
    22. Bataev, VA; Abramenkov, AV; Godunov, IA
      Ab initio study of the structured and conformations of 2-fluoroethanal in the ground and lowest excited electronic states

      RUSSIAN CHEMICAL BULLETIN
    23. Guirgis, GA; Pan, CH; Shen, SY; Durig, JR
      Conformational stability of chloromethyl silyl chloride from temperature-dependent FT-IR spectra of krypton solutions

      STRUCTURAL CHEMISTRY
    24. Shen, SY; Guirgis, GA; Durig, JR
      Spectra and structure of silicon-containing compounds. XXVIII Infrared andRaman spectra, vibrational assignment, and ab initio calculations of vibrational spectrum and structural parameters of vinyltrichlorosilane

      STRUCTURAL CHEMISTRY
    25. Steinwender, G; Saraph, V; Zwick, EB; Steinwender, C; Linhart, W
      Hip locomotion mechanisms in cerebral palsy crouch gait

      GAIT & POSTURE
    26. Bachler, V; Chaudhuri, P; Wieghardt, K
      The symmetry-broken formalism applied to the electronic structure of an iminosemiquinone copper(II) catalyst: A key to the qualitative understanding of its reactivity

      CHEMISTRY-A EUROPEAN JOURNAL
    27. Thomsen, C; Dreizler, H
      The microwave spectra of m-xylene and m-Xylene-d(10). Determination of thelow methyl internal rotation barrier

      ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES
    28. Nashed, YE; Guirgis, GA; Durig, JR
      Spectra and structure of silicon containing compounds - XXIX. Conformational studies of methyl vinyl difluorosilane from temperature dependent FT-IR spectra of xenon and krypton solutions

      VIBRATIONAL SPECTROSCOPY
    29. Szymoszek, A; Koll, A
      Conformation of ortho-fluorosubstituted biphenyls in CCl4 solution: Molecular dynamics simulation

      MOLECULAR SIMULATION
    30. Durig, JR; Drew, BR; Guirgis, GA
      Raman and infrared spectra, conformational stability from temperature-dependent Fourier transform infrared spectra of xenon solutions, ab initio calculations and vibrational assignment of 4-chlorobut-1-yne

      JOURNAL OF RAMAN SPECTROSCOPY
    31. Aleksa, V; Gruodis, A; Powell, DL; Klaeboe, P; Nielsen, CJ; Guirgis, GA
      Conformational equilibria, Raman and infrared spectra and ab initio calculations of dichloromethylmethyldichlorosilane

      JOURNAL OF RAMAN SPECTROSCOPY
    32. Kawai, M; Nakai, H
      pi-sigma* hyperconjugation mechanism on methyl rotation in cationic state of substituted toluenes

      CHEMICAL PHYSICS
    33. Iwahashi, K; Yamamoto, N; Fukuchi, T; Furusawa, J; Sekiya, H
      Hole-burning spectra of tropolone-(CO2)(n) (n=1, 2) van der Waals complexes and density functional study

      CHEMICAL PHYSICS
    34. Hoki, K; Kroner, D; Manz, J
      Selective preparation of enantiomers from a racemate by laser pulses: model simulation for oriented atropisomers with coupled rotations and torsions

      CHEMICAL PHYSICS
    35. Alagona, G; Ghio, C; Lazzaroni, R; Settambolo, R
      Olefin insertion into the rhodium-hydrogen bond as the step determining the regioselectivity of rhodium-catalyzed hydroformylation of vinyl substrates: Comparison between theoretical and experimental results

      ORGANOMETALLICS
    36. Novotny, JE; Beynnon, BD; Nichols, CE
      A numerical solution to calculate internal-external rotation at the glenohumeral joint

      CLINICAL BIOMECHANICS
    37. Stacoff, A; Reinschmidt, C; Nigg, BM; Van den Bogert, AJ; Lundberg, A; Denoth, J; Stussi, E
      Effects of shoe sole construction on skeletal motion during running

      MEDICINE AND SCIENCE IN SPORTS AND EXERCISE
    38. Langley, CH; Lii, JH; Allinger, NL
      Molecular mechanics (MM4) calculations on carbonyl compounds part I: Aldehydes

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    39. Langley, CH; Lii, JH; Allinger, NL
      Molecular mechanics calculations on carbonyl compounds. II. Open-chain ketones

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    40. Breza, M; Lukes, V; Vrabel, I
      On the dependence of optical properties on conformational changes in oligothiophenes I. Electron absorption spectra

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    41. Badawi, HM; Forner, W; Oloriegbe, YS
      Theoretical vibrational spectra and potential scans for trichloromethylsulfonyl isocyanate

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    42. Shuler, K; Dykstra, CE
      Electrical influence on molecular conformation in glyoxal and glycine

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    43. Badawi, HM; Seddigi, ZS
      Theoretical C-As rotational barrier, vibrational wavenumbers, and potential energy distributions for vinyl arsonic dichloride and difluoride

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    44. DuPre, DB; Vorobyov, I; Yappert, MC
      Orbital interactions in stable and metastable conformations of the dimethylphosphate anion

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    45. Badawi, HM; Forner, W
      Density functional calculations of C-P rotational barrier and vibrational wavenumbers for vinyl phosphonic dichloride and difluoride

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    46. Kolandaivel, P; Senthilkumar, K
      Ab initio and DFT studies on structure and stability of aliphatic aldoximemolecules

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    47. Badawi, HM; Forner, W
      Vibrational infrared and raman spectra and density functional calculation of C-S rotational barrier in vinyl sulfonyl chloride and fluoride

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    48. Badawi, HM; Forner, W; Al-Saadi, A
      C-C and C-N rotational barriers in vinyl ketene and vinyl isocyanate

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    49. Kleinpeter, E; Koch, A; Taddei, F
      Electronic and structural effects determining rotational barriers about the C-N bond in enamines of pyran-4-one and thiopyran-4one - A theoretical MOab initio approach to the interpretation of experimental results

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    50. Leis, J; Karelson, M
      A QSPR model for the prediction of the gas-phase free energies of activation of rotation around the N-C(O) bond

      COMPUTERS & CHEMISTRY
    51. Dorofeeva, O; Novikov, VP; Neumann, DB
      NIST-JANAF thermochemical tables. I. Ten organic molecules related to atmospheric chemistry

      JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA
    52. Nikiforov, GB; Sakharov, SG; Il'in, EG; Buslaev, YA
      Ligand exchange dynamics in molecular titanium tetrafluoride complexes cis-TiF4L2

      RUSSIAN JOURNAL OF INORGANIC CHEMISTRY
    53. Weinhold, F
      Chemistry - A new twist on molecular shape

      NATURE
    54. Pophristic, V; Goodman, L
      Hyperconjugation not steric repulsion leads to the staggered structure of ethane

      NATURE
    55. Tew, DP; Handy, NC; Carter, S
      The vibrations of glyoxal, studied by 'Multimode', with a large amplitude motion, using an ab initio potential surface

      MOLECULAR PHYSICS
    56. Van Wijngaarden, J; Jager, W
      Microwave rotational spectra of the Kr-NH3 van der Waals complex

      MOLECULAR PHYSICS
    57. Sancho-Garcia, JC; Perez-Jimenez, AJ; Perez-Jorda, JM; Moscardo, F
      Torsional potential of 1,3-butadiene: ab initio calculations

      MOLECULAR PHYSICS
    58. Bayios, IA; Anastasopoulou, EM; Sioudris, DS; Boudolos, KD
      Relationship between isokinetic strength of the internal and external shoulder rotators and ball velocity in team handball

      JOURNAL OF SPORTS MEDICINE AND PHYSICAL FITNESS
    59. Pugh, JK; Streitwieser, A
      The C-N rotation barrier of the lithium enolate of acetamide: An ab initioand density functional theory investigation

      JOURNAL OF ORGANIC CHEMISTRY
    60. Leardini, R; Lunazzi, L; Mazzanti, A; Nanni, D
      Conformational studies by dynamic NMR. 85. Stereomutation of conformational atropisomers of o-tert-butylphenyl alkyl ketones

      JOURNAL OF ORGANIC CHEMISTRY
    61. Avalos, M; Babiano, R; Barneto, JL; Bravo, JL; Cintas, P; Jimenez, JL; Palacios, JC
      Can we predict the conformational preference of amides?

      JOURNAL OF ORGANIC CHEMISTRY
    62. Klaeboe, P; Richard, CJ; Nielsen, CJ; Powell, DL; Aleksa, V; Gruodis, A; Guirgis, GA
      Infrared and Raman spectra, ab initio calculations and conformational equilibria of chloromethyl methyl dichlorosilane

      JOURNAL OF MOLECULAR STRUCTURE
    63. Badawi, HM; Forner, W
      Potential function scans and potential energy distributions for 3-chloro and 3-fluoropropanals

      JOURNAL OF MOLECULAR STRUCTURE
    64. Durig, JR; Zhu, X; Shen, S
      Conformational and structural studies of 1-chloropropane and 1-bromopropane from temperature-dependant FT-IR spectra of rare gas solutions and ab initio calculations

      JOURNAL OF MOLECULAR STRUCTURE
    65. Marstokk, KM; Mollendal, H; Samdal, S; Steinborn, D
      Microwave spectrum, molecular structure, conformational equilibrium, vibrational frequencies and quantum chemical calculations for methyl vinyl sulfide

      JOURNAL OF MOLECULAR STRUCTURE
    66. Khaikin, LS; Grikina, OE; Sipachev, VA; Traetteberg, M
      The structure and spectra of 1-silylpropyne: scaled quantum-chemical forcefields and vibrational effects

      JOURNAL OF MOLECULAR STRUCTURE
    67. Mastryukov, VS; Boggs, JE; Durig, JR
      How different can the bond angles be in two conformers?

      JOURNAL OF MOLECULAR STRUCTURE
    68. Klaeboe, P; Nielsen, CJ; Aleksa, V; Gruodis, A; Guirgis, GA; Nashed, YE; Durig, JR
      Vibrational spectroscopic studies, conformations and ab initio calculations of 2-chloroethyl trifluorosilane

      JOURNAL OF MOLECULAR STRUCTURE
    69. Szady-Chelmieniecka, A; Grech, E; Rozwadowski, Z; Dziembowska, T; Schilf, W; Kamienski, B
      Multinuclear NMR study of the intramolecular hydrogen bond in Schiff-Mannich bases

      JOURNAL OF MOLECULAR STRUCTURE
    70. Guirgis, GA; Nashed, YE; Badawi, HM; Durig, JR
      Conformational stabilities of CH2=CHSi(CH3)(n)X3-n (X = F and Cl) from variable temperature FT-IR spectra of rare gas solutions

      JOURNAL OF MOLECULAR STRUCTURE
    71. Badawi, HM; Forner, W; Al-Saadi, A
      Density functional calculations of vibrational wavenumbers and derived potential energy distributions for fluoro- and chlorocarbonyl ketenes

      JOURNAL OF MOLECULAR STRUCTURE
    72. Dakkouri, M; Grosser, M
      Structural and conformational analysis of 1-monofluorosilacyclobutane and 1-monochlorosilacyclobutane. A gas-phase electron diffraction and ab initioinvestigation

      JOURNAL OF MOLECULAR STRUCTURE
    73. Traetteberg, M; Khaikin, LS; Grikina, OE; Liebman, JF; Hulce, M
      Structure, spectra, and intramolecular motions of 1,4-bis(trimethylsilyl)-1,3-butadiyne: an electron diffraction study using the results of spectral analysis based on scaled quantum-chemical force field for calculating vibrational effects

      JOURNAL OF MOLECULAR STRUCTURE
    74. Hirota, E; Kawashima, Y
      Internal rotation of the hydroxyl group in isopropanol and the chirality of the gauche form: Fourier transform microwave spectroscopy of (CH3)(2)CHOD

      JOURNAL OF MOLECULAR SPECTROSCOPY
    75. Walker, ARH; Suenram, RD; Samuels, A; Jensen, J; Ellzy, MW; Lochner, JM; Zeroka, D
      Rotational spectrum of Sarin

      JOURNAL OF MOLECULAR SPECTROSCOPY
    76. Metha, GF; Buntine, MA; Bradley, AJ; Morrison, RJS
      Jet-cooled multiphoton ionization spectroscopy of the iso-butanal 3s <- n Rydberg transition

      JOURNAL OF MOLECULAR SPECTROSCOPY
    77. Ilyushin, VV; Alekseev, EA; Dyubko, SF; Podnos, SV; Kleiner, I; Margules, L; Wlodarczak, G; Demaison, J; Cosleou, J; Mate, B; Karyakin, EN; Golubiatnikov, GY; Fraser, GT; Suenram, RD; Hougen, JT
      The ground and first excited torsional states of acetic acid

      JOURNAL OF MOLECULAR SPECTROSCOPY
    78. Wang, SX; Schroderus, J; Ozier, I; Moazzen-Ahmadi, N; McKellar, ARW; Ilyushyn, VV; Alekseev, EA; Katrich, AA; Dyubko, SF
      Infrared and millimeter-wave study of the four lowest torsional states of CH3CF3

      JOURNAL OF MOLECULAR SPECTROSCOPY
    79. Petrella, RJ; Karplus, M
      The energetics of off-rotamer protein side-chain conformations

      JOURNAL OF MOLECULAR BIOLOGY
    80. Plusquellic, DF; Suenram, RD; Mate, B; Jensen, JO; Samuels, AC
      The conformational structures and dipole moments of ethyl sulfide in the gas phase

      JOURNAL OF CHEMICAL PHYSICS
    81. Arulmozhiraja, S; Fujii, T
      Torsional barrier, ionization potential, and electron affinity of biphenyl- A theoretical study

      JOURNAL OF CHEMICAL PHYSICS
    82. Chou, YC; Huang, CL; Chen, IC; Ni, CK; Kung, AH
      Rotationally resolved spectra of transitions involving motion of the methyl group of acetaldehyde in the system (A)over-tilde(1)A ''-(X)over-tilde(1)A '

      JOURNAL OF CHEMICAL PHYSICS
    83. Moore, DT; Ishiguro, M; Oudejans, L; Miller, RE
      High resolution infrared spectroscopy and ab initio calculations of HCN-H-2/D-2 binary complexes

      JOURNAL OF CHEMICAL PHYSICS
    84. van Wijngaarden, J; Jager, W
      Microwave spectra of the Ar-ND3 van der Waals complex and its partially protonated isotopomers

      JOURNAL OF CHEMICAL PHYSICS
    85. Arunan, E; Emilsson, T; Gutowsky, HS; Dykstra, CE
      Rotational spectra and structures of the Ar-3-H2O and Ar-3-H2S symmetric tops

      JOURNAL OF CHEMICAL PHYSICS
    86. Jalviste, E; Berden, G; Drabbels, M; Wodtke, AM
      Rotational analysis of the origin and the inversion bands of the S-1 <- S-0 spectrum of acetaldehyde

      JOURNAL OF CHEMICAL PHYSICS
    87. Kawamura, Y; Nagasawa, T; Nakai, H
      pi(*)-sigma(*) hyperconjugation mechanism on the rotational barrier of themethyl group (III): Methyl-azabenzenes in the ground, excited, and anionicstates

      JOURNAL OF CHEMICAL PHYSICS
    88. Gross, KC; Seybold, PG
      Substituent effects on the physical properties and pK(a) of phenol

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    89. Rayon, VM; Sordo, JA
      Acetylene center dot center dot center dot sulfur dioxide van der Waals complexes: a theoretical study

      CHEMICAL PHYSICS LETTERS
    90. Rocha, AB; Bielschowsky, CE
      Intensity of the n -> pi* symmetry-forbidden electronic transition in acetone by direct vibronic coupling mechanism

      CHEMICAL PHYSICS LETTERS
    91. Meerts, WL; Ozier, I; Hougen, JT
      Anomalous transitions in two-level systems driven by the ac Stark effect

      CANADIAN JOURNAL OF PHYSICS
    92. Wiberg, KB; Rush, DJ
      Solvent effects on the thioamide rotational barrier: An experimental and theoretical study

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    93. Levitus, M; Schmieder, K; Ricks, H; Shimizu, KD; Bunz, UHF; Garcia-Garibay, MA
      Steps to demarcate the effects of chromophore aggregation and planarization in poly(phenyleneethynylene)s. 1. Rotationally interrupted conjugation inthe excited states of 1,4-bis(phenylethynyl)benzene

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    94. Glaser, R; Lewis, M; Wu, ZY
      Stereochemistry and stereoelectronics of azines. 13. Conformational effects on the quadrupolarity of azines. An ab initio quantum-mechanical study ofa lateral synthon

      JOURNAL OF MOLECULAR MODELING
    95. Sorescu, DC; Rice, BM; Thompson, DL
      Theoretical studies of solid nitromethane

      JOURNAL OF PHYSICAL CHEMISTRY B
    96. Tormena, CF; Rittner, R; Abraham, RJ; Basso, EA; Pontes, RM
      Conformational analysis. Part 33. An NMR, solvation and theoretical investigation of conformational isomerism in N,N-dimethylfluoroacetamide and N,N-dimethyl-alpha-fluoropropionamide

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    97. Fujiwara, T; Egashira, K; Ohshima, Y; Kajimoto, O
      Effects of a solvent molecule on the torsional potential of 9,9 '-bianthryl

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    98. Jarmelo, S; Maria, TMR; Leitao, MLP; Fausto, R
      Structural and vibrational characterization of methyl glycolate in the lowtemperature crystalline and glassy states

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    99. Yoder, LM; Barker, JR
      Time of flight measurement of recoil energy distributions from vibrationalpredissociation of van der Waals clusters

      PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    100. Fujiwara, M; Mishima, K
      Photodissociation of p-ethyl- and p-(alpha-hydroxyethyl)toluene in solution

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS


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Documento generato il 18/02/20 alle ore 11:37:58