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La ricerca find articoli where soggetti phrase all words 'ABINITIO CALCULATIONS' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 967 riferimenti
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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. Tossell, JA
      Calculating the NMR properties of minerals, glasses, and aqueous species

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    3. Peeters, A; Van Alsenoy, C; March, NH; Klein, DJ; Van Doren, VE
      Boron B-12 cluster embedded in graphitic fragments

      JOURNAL OF PHYSICAL CHEMISTRY B
    4. Melandri, S; Maris, A; Favero, PG; Caminati, W
      Intramolecular hydrogen bonds and conformational properties of benzylamine

      CHEMPHYSCHEM
    5. Muller, T; Dallos, M; Lischka, H; Dubrovay, Z; Szalay, PG
      A systematic theoretical investigation of the valence excited states of the diatomic molecules B-2, C-2, N-2 and O-2

      THEORETICAL CHEMISTRY ACCOUNTS
    6. Badawi, HM; Forner, W
      Potential energy distributions and potential scans for the internal rotation of two rotors in 3,3-dichloro and 3,3,3-trichloropropanals

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    7. Naumov, P; Ng, SW
      Experimental and theoretical vibrational study of bis(N,N-dimethylthiocarbamoylthio)acetic acid

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    8. Hansenne, C; Jousse, F; Leherte, L; Vercauteren, DP
      Dynamics of benzene in zeolite KL

      JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
    9. Shishkov, IF; Shlykov, S; Rousseau, B; Peng, ZH; Van Alsenoy, C; Geise, HJ; Kataeva, ON; Herrebout, WA; Van der Veken, B
      Gas-phase conformations of 3-buten-2-ol from density-functional theoretical results together with electron-diffraction and vibrational spectroscopic data

      JOURNAL OF PHYSICAL CHEMISTRY A
    10. Guthrie, JP
      Heats of formation from DFT calculations: An examination of several parameterizations

      JOURNAL OF PHYSICAL CHEMISTRY A
    11. Bultinck, P; Van Alsenoy, C; Goeminne, A
      Theoretical conformational analysis of 1,3-dimethoxypropane and 14-crown-4: Importance of stabilizing intramolecular interactions

      JOURNAL OF PHYSICAL CHEMISTRY A
    12. van der Veken, BJ; Herrebout, WA
      Conformational characteristics of methyl nitrite: A cryospectroscopic study

      JOURNAL OF PHYSICAL CHEMISTRY A
    13. 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
    14. Tyrrell, J; Kar, T; Bartolotti, LJ
      A study of the mechanism of the reaction between ozone and the chlorine atom using density functional theory

      JOURNAL OF PHYSICAL CHEMISTRY A
    15. Lankau, T; Cooper, IL
      (H2O)(6) on a virtual metal surface: Testing the surface ice rules

      JOURNAL OF PHYSICAL CHEMISTRY A
    16. Bruna, PJ; Grein, F
      Electron-spin magnetic moment (g factor) of X-2 Sigma(+) diatomic radicalsMX(+/-) with nine valence electrons (M = Be, B, Mg, Al; X = N, O, F, P, S,Cl). An ab initio study

      JOURNAL OF PHYSICAL CHEMISTRY A
    17. Magnier, S; Aubert-Frecon, R
      Model potential calculations for the ground and various excited states of LiNa+

      JOURNAL OF PHYSICAL CHEMISTRY A
    18. Aksenov, VL; Kuzmin, AY; Purans, J; Tyutyunnikov, SI
      EXAFS spectroscopy at synchrotron-radiation beams

      PHYSICS OF PARTICLES AND NUCLEI
    19. Chernia, Z; Livneh, T; Pri-Bar, I; Koresh, JE
      Mode assignment for linear phenyl acetylene sequence: phenylacetylene, di-phenylacetylene and 1,4-di(phenylethynyl)benzene

      VIBRATIONAL SPECTROSCOPY
    20. 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
    21. Ishii, M
      Capacitance XAFS method: X-ray absorption spectroscopy of low-dimensional structures

      JOURNAL OF SYNCHROTRON RADIATION
    22. Moriga, T; Fukushima, A; Tominari, Y; Hosokawa, S; Nakabayashi, I; Tominaga, K
      Crystallization process of transparent conductive oxides ZnkIn2Ok+3

      JOURNAL OF SYNCHROTRON RADIATION
    23. 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
    24. Schmitz, LR; Chen, KH; Labanowski, J; Allinger, NL
      Heats of formation of organic molecules calculated by density functional theory. III - Amines

      JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
    25. Langley, CH; Lii, JH; Allinger, NL
      Molecular mechanics (MM4) calculations on carbonyl compounds part I: Aldehydes

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    26. Suzuki, A; Kinoshita, T; Takeuchi, K; Wakisaka, A; Yoshizawa, K
      Theoretical study on the structure and stability of the clusters of tropylium ion solvated by methanol molecules

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    27. Peeters, A; Lenstra, ATH; Van Doren, VE; Van Alsenoy, C
      Solids modeled by ab initio crystal field methods. Part 19. Structure of yellow and light yellow form of dimethyl 3,6-dichloro-2, 5-dihydroxyterephthalate

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    28. 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
    29. Badawi, HM; Forner, W
      Theoretical calculation of potential energy distributions and potential functions for the two rotors internal rotation in 2,2,3,3,3-pentafluoropropanal

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    30. 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
    31. 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
    32. 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
    33. Chen, C; Wu, JC
      Correlations between theoretical and experimental determination of heat offormation of certain aromatic nitro compounds

      COMPUTERS & CHEMISTRY
    34. Camps, P; Pujol, X; Vazquez, S; Pericas, MA; Puigjaner, C; Sola, L
      Cross-coupling of a functionalized highly pyramidalized alkene: DSC and NMR study of the [2+2] retrocycloaddition of cyclobutane cross products, hyperstability and pyramidalization of the formed dienes

      TETRAHEDRON
    35. Pluta, T
      Nonlinear electric properties of alkali metal halides

      MOLECULAR PHYSICS
    36. Yates, BF
      Olefin strain energies and platinum complexes of highly pyramidalised alkenes

      JOURNAL OF ORGANOMETALLIC CHEMISTRY
    37. Sauers, RR; Harris, JS
      A computational study of tetrahedrene: Strained alkene or dicarbene?

      JOURNAL OF ORGANIC CHEMISTRY
    38. Yuan, XL; Pulim, V; Hobbs, LW
      Molecular dynamics refinement of topologically generated reconstructions of simulated irradiation cascades in silica networks

      JOURNAL OF NUCLEAR MATERIALS
    39. Garcia-Arribas, A; Fdez-Gubieda, ML; Rehr, JJ
      Influence of metalloids on the XANES spectra of metallic glasses

      JOURNAL OF NON-CRYSTALLINE SOLIDS
    40. Yuan, XL; Cormack, AN
      Local structures of MD-modeled vitreous silica and sodium silicate glasses

      JOURNAL OF NON-CRYSTALLINE SOLIDS
    41. Badawi, HM; Forner, W
      Potential function scans and potential energy distributions for 3-chloro and 3-fluoropropanals

      JOURNAL OF MOLECULAR STRUCTURE
    42. 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
    43. 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
    44. Pejov, L; Stefov, V; Soptrajanov, B; Yukhnevich, G; Tarakanova, E
      The O-H(D) stretching potentials of the hydrogen bonded water molecules inMCl2 center dot 2H(2)O (M is an element of {Mn, Co, Fe}). Ab initio and density functional study

      JOURNAL OF MOLECULAR STRUCTURE
    45. Pejov, L; Soptrajanov, B; Jovanovski, G
      Very low HOH bending frequencies, II. Quantum chemical study of the water bending potential in compounds of the MKPO4 center dot H2O type

      JOURNAL OF MOLECULAR STRUCTURE
    46. 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
    47. Berkowitz, DB; Bose, M
      (alpha-monofluoroalkyl)phosphonates: a class of isoacidic and "tunable" mimics of biological phosphates

      JOURNAL OF FLUORINE CHEMISTRY
    48. Kolczewski, C; Puttner, R; Plashkevych, O; Agren, H; Staemmler, V; Martins, M; Snell, G; Schlachter, AS; Sant'Anna, M; Kaindl, G; Pettersson, LGM
      Detailed study of pyridine at the C1s and N1s ionization thresholds: The influence of the vibrational fine structure

      JOURNAL OF CHEMICAL PHYSICS
    49. Burrill, AB; Johnson, PM
      Torsional analyses of trans-2-butene and propene cations: A comparative investigation of two prototypical ions with different degrees of symmetry

      JOURNAL OF CHEMICAL PHYSICS
    50. Manca, C; Allouche, A
      Quantum study of the adsorption of small molecules on ice: The infrared frequency of the surface hydroxyl group and the vibrational Stark effect

      JOURNAL OF CHEMICAL PHYSICS
    51. Smith, TC; Li, HY; Clouthier, DJ
      The ground state of silylidene (H2C=Si), the silicon analog of vinylidene,from stimulated emission pumping and wavelength-resolved fluorescence spectroscopy

      JOURNAL OF CHEMICAL PHYSICS
    52. Pyper, NC
      Short range interaction potentials between anions in crystals

      JOURNAL OF CHEMICAL PHYSICS
    53. Ishii, M; Komuro, S; Morikawa, T; Aoyagi, Y
      Local structure analysis of an optically active center in Er-doped ZnO thin film

      JOURNAL OF APPLIED PHYSICS
    54. Ford, TA; Glasser, L
      Ab initio calculations of the structural, energetic, and vibrational properties of some hydrogen bonded and van der Waals dimers. Part 4. The acetonitrile dimer

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    55. Chen, PC; Chen, SC
      Theoretical study of the internal rotational barriers in nitrobenzene, 2-nitrotoluene, 2-nitrophenol, and 2-nitroaniline

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    56. Titov, AV; Mosyagin, NS; Alekseyev, AB; Buenker, RJ
      GRECP/MRD-CI calculations of spin-orbit splitting in ground state of TI and of spectroscopic properties of TIH

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    57. Sugiyama, S; Moriga, T; Hayashi, H; Moffat, JB
      Characterization of calcium, strontium, barium and lead hydroxyapatites: X-ray diffraction, photoelectron, extended X-ray absorption fine structure and MAS NMR spectroscopies

      BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN
    58. Nyulaszi, L
      Aromaticity of phosphorus heterocycles

      CHEMICAL REVIEWS
    59. Merawa, M; Tendero, C; Rerat, M
      Excited states dipole polarizabilities of calcium atom and long-range dispersion coefficients for the low-lying electronic states of Ca-2 and CaMg

      CHEMICAL PHYSICS LETTERS
    60. 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
    61. Tsuji, T; Takeuchi, H; Egawa, T; Konaka, S
      Effects of molecular structure on the stability of a thermotropic liquid crystal. Gas electron diffraction study of the molecular structure of phenylbenzoate

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    62. Jousse, F; Auerbach, SM; Vercauteren, DP
      Adsorption sites and diffusion rates of benzene in HY zeolite by force field based simulations

      JOURNAL OF PHYSICAL CHEMISTRY B
    63. 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
    64. Otto, AH; Steudel, R
      Sulfur compounds, 211 - Gas-phase acidities of nine sulfur oxoacids of composition [H-2,S,O-n] (n=1-4)

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    65. Torheyden, M; Jansen, G
      Interaction energies for the water dimer by supermolecular methods and symmetry-adapted perturbation theory: the role of bond functions and convergence of basis subsets

      THEORETICAL CHEMISTRY ACCOUNTS
    66. Blanchet-Boiteux, C; Mouesca, JM
      Azido-, hydroxo-, and oxo-bridged copper(II) dimers: spin population analysis within broken-symmetry, density functional methods

      THEORETICAL CHEMISTRY ACCOUNTS
    67. Ishioka, T; Maeda, K; Watanabe, I; Kawauchi, S; Harada, M
      Infrared and XAFS study on structure and transition behavior of zinc stearate

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    68. Guirgis, GA; Nashed, YE; Durig, JR
      Infrared and Raman spectra, conformational stability, barriers to internalrotation, normal-coordinate calculations and vibrational assignments for vinyl silyl bromide

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    69. Durig, JR; Shen, SY
      Conformational studies of cyclopropane carboxaldehydehyde from temperature-dependent FT-IR spectra of xenon solutions

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    70. Gounev, TK; Guirgis, GA; Zhen, PQ; Durig, JR
      Spectra and structure of small ring compounds. LXVII vibrational spectra, variable temperature FT-IR spectra of krypton solutions, conformational stability and ab initio calculations of 1-bromosilacyclobutane

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    71. Durig, JR; Drew, BR; Reese, CE; Brletic, PA
      Infrared and Raman spectra, conformational stability, ab initio calculations and vibrational assignments for trans-3-chloropropenoyl chloride

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    72. Limtrakul, J; Khongpracha, P; Jungsuttiwong, S; Truong, TN
      Adsorption of carbon monoxide in H-ZSM-5 and Li-ZSM-5 zeolites: an embedded ab initio cluster study

      JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
    73. Jonsdottir, SO; Rasmussen, K
      The consistent force field. Part 6: an optimized set of potential energy functions for primary amines

      NEW JOURNAL OF CHEMISTRY
    74. Dean, DW; Wentzcovitch, RM; Keskar, N; Chelikowsky, JR; Binggeli, N
      Pressure-induced amorphization in crystalline silica: Soft phonon modes and shear instabilities in coesite

      PHYSICAL REVIEW B
    75. Uchino, T; Kitagawa, Y; Yoko, T
      Structure, energies, and vibrational properties of silica rings in SiO2 glass

      PHYSICAL REVIEW B
    76. Bultinck, P; Van Alsenoy, C; Goeminne, A; Van de Vondel, D
      Conformational analysis of [12]aneN(4) (1,4,7,10-tetraazacyclododecane) and [14]aneN(4) (1,4,8,11-tetraazacyclotetradecane) using molecular mechanicsand ab initio methods

      JOURNAL OF PHYSICAL CHEMISTRY A
    77. Shuler, K; Dykstra, CE
      A model study of aggregation of acetylene molecules

      JOURNAL OF PHYSICAL CHEMISTRY A
    78. Xu, C; Wang, WN; Zhang, WH; Zhuang, J; Liu, L; Kong, QY; Zhao, L; Long, YC; Fan, KN; Qian, SX; Li, YF
      Magic numbers in silicon dioxide-based clusters

      JOURNAL OF PHYSICAL CHEMISTRY A
    79. Durig, JR; Yu, ZH; Guirgis, GA
      Raman and infrared spectra, conformational stability, barriers to internalrotation, normal coordinate analysis, vibrational assignment, and ab initio calculations of 3,3-difluoropropene

      JOURNAL OF PHYSICAL CHEMISTRY A
    80. Ma, J; Inagaki, S
      Cyclic delocalization of the oxygen lone pair electrons in the unusual structures of disilaoxirane and 1,3-cyclodisiloxane

      JOURNAL OF PHYSICAL CHEMISTRY A
    81. Weimer, HA; Van Zee, RJ; Graham, JT; Weltner, W
      Hyperfine structure in Na-2(+) via electron spin resonance at 4 K

      JOURNAL OF PHYSICAL CHEMISTRY A
    82. O'Hair, RAJ; Broughton, PS; Styles, ML; Frink, BT; Hadad, CM
      The fragmentation pathways of protonated glycine: A computational study

      JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
    83. Jin, YP; Guirgis, GA; Durig, JR
      Conformational studies of methyl vinyl silane from temperature-dependent FT-IR spectra of xenon and krypton solutions

      STRUCTURAL CHEMISTRY
    84. Clausen, BS; Norskov, JK
      Asymmetric pair distribution functions in catalysts

      TOPICS IN CATALYSIS
    85. Garg, N; Sharma, SM
      A molecular dynamical investigation of high pressure phase transformationsin berlinite (alpha-AlPO4)

      JOURNAL OF PHYSICS-CONDENSED MATTER
    86. Leininger, T; Gadea, FX
      Ab initio calculations for electron attachment to Cl-2

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    87. Maier, G; Reisenauer, HP; De Marco, M
      Isomerizations between nitrosyl halides X-N=O and isonitrosyl halides X-O-N: A matrix-spectroscopic study

      CHEMISTRY-A EUROPEAN JOURNAL
    88. Pulkkinen, S; Noguera, M; Rodriguez-Santiago, L; Sodupe, M; Bertran, J
      Gas phase intramolecular proton transfer in cationized glycine and chlorine substituted derivatives (M-gly, M = Na+, Mg2+, Cu+, Ni+, and Cu2+): Existence of zwitterionic structures?

      CHEMISTRY-A EUROPEAN JOURNAL
    89. Clark, TM; Grandinetti, PJ
      Factors influencing the O-17 quadrupole coupling constant in bridging oxygen environments

      SOLID STATE NUCLEAR MAGNETIC RESONANCE
    90. Smentek, L; Hess, BA
      Theory of host sensitized luminescence of rare earth doped materials. I. Parity considerations

      JOURNAL OF ALLOYS AND COMPOUNDS
    91. Hannus, I; Kollar, T; Konya, Z; Kiricsi, I
      IR spectroscopic investigations of the adsorption of benzoyl chloride in zeolites

      VIBRATIONAL SPECTROSCOPY
    92. Kingsbury, CA; Lee, KH
      IR and computational studies of alkyl chloride conformations

      JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
    93. Durig, JR; Durig, DT; Robb, JB; Guirgis, GA; Zhen, MZ; Phan, HV
      Raman and infrared spectra, conformational stability, and ab initio calculations for chloromethyl methyl sulfide

      JOURNAL OF RAMAN SPECTROSCOPY
    94. Sato, S; Kojima, T; Byodo, K; Shinohara, H; Yanagihara, S; Kimura, K
      ZEKE electron spectroscopy of alkylbenzene-argon van der Waals complexes

      JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
    95. Henson, NJ; Eckert, J; Hay, PJ; Redondo, A
      Adsorption of ethane and ethene in Na-Y studied by inelastic neutron scattering and computation

      CHEMICAL PHYSICS
    96. Plashkevych, O; Privalov, T; Agren, H; Carravetta, V; Ruud, K
      On the validity of the equivalent cores approximation for computing X-ray photoemission and photoabsorption spectral bands

      CHEMICAL PHYSICS
    97. Brown, EC; Borden, WT
      What accounts for the remarkable difference between silabenzene and phosphabenzene in stability toward dimerization?

      ORGANOMETALLICS
    98. Ribeiro-Claro, PJA; Amado, AM
      Effective core potential ab initio calculations on main group heptoxides and large silicate systems

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    99. Kolandaivel, P; Jayakumar, N
      Structure and conformational stability of CH2CHCH2X (X = F, Cl and Br) molecules-post Hartree-Fock and density functional theory methods

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    100. Badawi, HM; Forner, W
      Vibrational spectra and potential energy distributions for 3-cyclopropenecarboxaldehyde by density functional and normal coordinate calculations

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM


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Documento generato il 15/08/20 alle ore 04:46:36