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    1. Fowler, PW; Steiner, E; Acocella, A; Jenneskens, LW; Havenith, RWA
      Mapping the modification of ring currents induced by cyclopenta-fusion on a naphthalene core

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    2. Crossley, MJ; Thordarson, P; Wu, RAS
      Efficient formation of lipophilic dihydroxotin(IV) porphyrins and bis-porphyrins

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 1
    3. Muller, HSP
      The rotational spectrum of chlorine trifluoride, ClF3. Centrifugal distortion analysis, Cl nuclear magnetic shielding tensor, structure, and the harmonic force field

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    4. 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
    5. Steiner, E; Fowler, PW; Jenneskens, LW
      Counter-rotating ring currents in coronene and corannulene

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    6. Salazar, MC; Paz, JL; Hernandez, AJ; Manzanares, CI; Ludena, EV
      A density functional theory test study on the N2 center dot center dot center dot He dimer

      THEORETICAL CHEMISTRY ACCOUNTS
    7. Clark, DE
      Prediction of intestinal absorption and blood-brain barrier penetration bycomputational methods

      COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING
    8. Chaturvedi, PR; Decker, CJ; Odinecs, A
      Prediction of pharmacokinetic properties using experimental approaches during early drug discovery

      CURRENT OPINION IN CHEMICAL BIOLOGY
    9. Grass, GM; Sinko, PJ
      Effect of diverse datasets on the predictive capability of ADME models in drug discovery

      DRUG DISCOVERY TODAY
    10. Dabou, X; Samaras, P; Sakellaropoulos, GP
      Modification of activated carbon fiber pore structure by coke deposition

      JOURNAL DE PHYSIQUE IV
    11. Achyuthan, KE; Achyuthan, AM
      Comparative enzymology, biochemistry and pathophysiology of human exo-alpha-sialidases (neuraminidases)

      COMPARATIVE BIOCHEMISTRY AND PHYSIOLOGY B-BIOCHEMISTRY & MOLECULAR BIOLOGY
    12. Osatomi, K; Masuda, Y; Hara, K; Ishihara, T
      Purification, N-terminal amino acid sequence, and some properties of Cu, Zn-superoxide dismutase from Japanese flounder (Paralichthys olivaceus) hepato-pancreas

      COMPARATIVE BIOCHEMISTRY AND PHYSIOLOGY B-BIOCHEMISTRY & MOLECULAR BIOLOGY
    13. Corni, S; Cappelli, C; Cammi, R; Tomasi, J
      Theoretical approach to the calculation of vibrational Raman spectra in solution within the polarizable continuum model

      JOURNAL OF PHYSICAL CHEMISTRY A
    14. Yarkony, DR
      Conical intersections: The new conventional wisdom

      JOURNAL OF PHYSICAL CHEMISTRY A
    15. Cordeiro, MNDS; Dias, AA; Costa, ML; Gomes, JANF
      A theoretical study of the gas-phase pyrolysis of 2-azidoacetic acid

      JOURNAL OF PHYSICAL CHEMISTRY A
    16. Spassova, DP; Singh, AK
      QSAR for acetylcholinesterase inhibition and toxicity of two classes of phosphoramidothioates

      SAR AND QSAR IN ENVIRONMENTAL RESEARCH
    17. Pankratov, AN; Shchavlev, AE
      Protolytic, redox, and polar properties of diphenylamine and related reagents: Quantum-chemical evaluation

      JOURNAL OF ANALYTICAL CHEMISTRY
    18. Gao, JR; Zhu, KY
      An acetylcholinesterase purified from the greenbug (Schizaphis graminum) with some unique enzymological and pharmacological characteristics

      INSECT BIOCHEMISTRY AND MOLECULAR BIOLOGY
    19. Janoschek, R; Kalcher, J
      Molecular properties of computationally difficult diatomic systems: O-2, F-2(-), Cl-2(-), SiF, SiCl, ClO and MgO

      ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
    20. Trapani, G; Franco, M; Latrofa, A; Reho, A; Liso, G
      Synthesis, in vitro and in vivo cytotoxicity, and prediction of the intestinal absorption of substituted 2-ethoxycarbonyl-imidazo[2,1-b]benzothiazoles

      EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
    21. Filizola, M; Villar, HO; Loew, GH
      Differentiation of delta, mu, and kappa opioid receptor agonists based on pharmacophore development and computed physicochemical properties

      JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
    22. van de Waterbeemd, H; Smith, DA; Jones, BC
      Lipophilicity in PK design: methyl, ethyl, futile

      JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
    23. Thomas, S; Schafer, R; Caro, J; Seidel-Morgenstern, A
      Investigation of mass transfer through inorganic membranes with several layers

      CATALYSIS TODAY
    24. Oliferenko, AA; Palyulin, VA; Pisarev, SA; Neiman, AV; Zefirov, NS
      Novel point charge models: reliable instruments for molecular electrostatics

      JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
    25. Han, YH; Kato, Y; Haramura, M; Ohta, M; Matsuoka, H; Sugiyama, Y
      Physicochemical parameters responsible for the affinity of methotrexate analogs for rat canalicular multispecific organic anion transporter (cMOAT/MRP2)

      PHARMACEUTICAL RESEARCH
    26. Pavlov, GM
      Hydrodynamic and molecular homology of dendrimer molecules

      COLLOID AND POLYMER SCIENCE
    27. Weiss, ER; Ducceschi, MH; Horner, TJ; Li, AM; Craft, CM; Osawa, S
      Species-specific differences in expression of G-protein-coupled receptor kinase (GRK) 7 and GRK1 in mammalian cone photoreceptor cells: Implications for cone cell phototransduction

      JOURNAL OF NEUROSCIENCE
    28. Pomelli, CS; Tomasi, J; Cammi, R
      A symmetry adapted tessellation of the GEPOL surface: Applications to molecular properties in solution

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    29. Barysz, M; Sadlej, AJ
      Two-component methods of relativistic quantum chemistry: from the Douglas-Kroll approximation to the exact two-component formalism

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    30. Kello, V; Sadlej, AJ
      The change of picture of the Hellmann-Feynman force operator in approximate relativistic methods

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    31. Costa, MCA; Freitas, LCG; Barata, LES; Takahata, Y
      Structure activity relationship between calculated molecular properties and biological activities against Leishmania donovani of the natural neolignan analogues studied with pattern recognition techniques: a possible explanation for the activity/inactivity of some neolignans

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    32. Coutinho, K; Saavedra, N; Serrano, A; Canuto, S
      A Monte Carlo-quantum mechanics study of the spectroscopic properties of molecules in solution

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    33. Latado, A; Embirucu, M; Neto, AGM; Pinto, JC
      Modeling of end-use properties of poly(propylene/ethylene) resins

      POLYMER TESTING
    34. Zhang, DP; Lu, YM; Wang, YZ; Duan, CQ; Yan, HY
      Acid invertase is predominantly localized to cell walls of both the practically symplasmically isolated sieve element/companion cell complex and parenchyma cells in developing apple fruits

      PLANT CELL AND ENVIRONMENT
    35. Ekins, S; Durst, GL; Stratford, RE; Thorner, DA; Lewis, R; Loncharich, RJ; Wikel, JH
      Three-dimensional quantitative structure-permeability relationship analysis for a series of inhibitors of rhinovirus replication

      JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
    36. Liu, RF; So, SS
      Development of quantitative structure-property relationship models for early ADME evaluation in drug discovery. 1. Aqueous solubility

      JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
    37. Knappe, J; Wagner, AFV
      Stable glycyl radical from pyruvate formate-lyase and ribonucleotide reductase (III)

      ADVANCES IN PROTEIN CHEMISTRY, VOL 58
    38. Makino, M
      Dependence of GC-RRTs on the solvent-accessible surface area of dioxins and related compounds

      CHEMOSPHERE
    39. Paul, BJ; Martinot, TA; Willis, J; Hudlicky, T
      Novel O- and N-linked inositol oligomers: A new class of unnatural saccharide mimics

      SYNTHESIS-STUTTGART
    40. Pankratov, AN
      Thermodynamic properties of thallium compounds: A quantum-chemical estimation

      RUSSIAN JOURNAL OF INORGANIC CHEMISTRY
    41. Pavlov, GM; Errington, N; Harding, SE; Korneeva, EV; Roy, R
      Dilute solution properties of lactosylated polyamidoamine dendrimers and their structural characteristics

      POLYMER
    42. Sano, S; Ueda, M; Kitajima, S; Takeda, T; Shigeoka, S; Kurano, N; Miyachi, S; Miyake, C; Yokota, A
      Characterization of ascorbate peroxidases from unicellular red alga Galdieria partita

      PLANT AND CELL PHYSIOLOGY
    43. Zhao, YH; Le, J; Abraham, MH; Hersey, A; Eddershaw, PJ; Luscombe, CN; Boutina, D; Beck, G; Sherborne, B; Cooper, I; Platts, JA
      Evaluation of human intestinal absorption data and subsequent derivation of a quantitative structure-activity relationship (QSAR) with the Abraham descriptors

      JOURNAL OF PHARMACEUTICAL SCIENCES
    44. Phillips, DL; Fang, WH
      Density functional theory investigation of the reactions of isodihalomethanes (CH2X-X where X = Cl, Br, or I) with ethylene: Substituent effects on the carbenoid behavior of the CH2X-X species

      JOURNAL OF ORGANIC CHEMISTRY
    45. Miqueu, K; Sotiropoulos, JM; Pfister-Guillouza, G; Ranaivonjatovo, H; Escudie, J
      The electronic nature of the -Pn=Pn- derivatives (Pn = P/As). New insight,in the light of UV photoelectron spectroscopy [1]

      JOURNAL OF MOLECULAR STRUCTURE
    46. Egawa, T; Ito, M; Konaka, S
      Reactions of N,N-dichloroalkyl amines with solid base as studied by FTIR combined with DFT calculations

      JOURNAL OF MOLECULAR STRUCTURE
    47. Wohnsland, F; Faller, B
      High-throughput permeability pH profile and high-throughput alkane/water log P with artificial membranes

      JOURNAL OF MEDICINAL CHEMISTRY
    48. Goodwin, JT; Conradi, RA; Ho, NFH; Burton, PS
      Physicochemical determinants of passive membrane permeability: Role of solute hydrogen-bonding potential and volume

      JOURNAL OF MEDICINAL CHEMISTRY
    49. Wilson, PJ; Bradley, TJ; Tozer, DJ
      Hybrid exchange-correlation functional determined from thermochemical dataand ab initio potentials

      JOURNAL OF CHEMICAL PHYSICS
    50. Schwerdtfeger, P; Wesendrup, R; Moyano, GE; Sadlej, AJ; Greif, J; Hensel, F
      The potential energy curve and dipole polarizability tensor of mercury dimer

      JOURNAL OF CHEMICAL PHYSICS
    51. Menconi, G; Wilson, PJ; Tozer, DJ
      Emphasizing the exchange-correlation potential in functional development

      JOURNAL OF CHEMICAL PHYSICS
    52. Ajitha, D; Pal, S
      Dipole moments of adiabatic excited states using the Fock space multireference coupled-cluster analytic response approach

      JOURNAL OF CHEMICAL PHYSICS
    53. Shamasundar, KR; Pal, S
      Development of an efficient linear response approach to the Hilbert space multi-reference coupled-cluster theory

      JOURNAL OF CHEMICAL PHYSICS
    54. Yokoyama, K; Yokoyama, A; Takayanagi, T
      Photodissociation dynamics of CBrClF2 at 157.6 nm. II. A theoretical studyusing wave packet propagation

      JOURNAL OF CHEMICAL PHYSICS
    55. Barysz, M
      Systematic treatment of relativistic effects accurate through arbitrarily high order in alpha(2)

      JOURNAL OF CHEMICAL PHYSICS
    56. Enevoldsen, T; Rasmussen, T; Sauer, SPA
      Relativistic calculations of the rotational g factor of the hydrogen halides and noble gas hydride cations

      JOURNAL OF CHEMICAL PHYSICS
    57. Murata, Y; Okado, H; Kubo, Y
      Characterization of heteromultimeric G protein-coupled inwardly rectifyingpotassium channels of the tunicate tadpole with a unique pore property

      JOURNAL OF BIOLOGICAL CHEMISTRY
    58. Russell, RL; Cao, DL; Zhang, DK; Handschumacher, RE; Pizzorno, G
      Uridine phosphorylase association with vimentin - Intracellular distribution and localization

      JOURNAL OF BIOLOGICAL CHEMISTRY
    59. Nakamura, A; Kojima, D; Okano, T; Imai, H; Terakita, A; Shichida, Y; Fukada, Y
      Regulatory mechanism for the stability of the meta II intermediate of pinopsin

      JOURNAL OF BIOCHEMISTRY
    60. Mangavel, C; Barbot, J; Popineau, Y; Gueguen, J
      Evolution of wheat gliadins conformation during film formation: A Fourier transform infrared study

      JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
    61. Redondo, P; Largo, A; Garcia, F; Barrientos, C
      Theoretical study of AlC3+

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    62. Murray, JS; Peralta-Inga, Z; Politzer, P; Ekanayake, K; Lebreton, P
      Computational characterization of nucleotide bases: Molecular surface electrostatic potentials and local ionization energies, and local polarization energies

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    63. Hussein, W; Walker, CG; Peralta-Inga, Z; Murray, JS
      Computed electrostatic potentials and average local ionization energies onthe molecular surfaces of some tetracyclines

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    64. Lim, BS; Fomitchev, DV; Holm, RH
      Nickel dithiolenes revisited: Structures and electron distribution from density functional theory for the three-member electron-transfer series [Ni(S(2)C(2)Me2)(2)](0,1-,2-)

      INORGANIC CHEMISTRY
    65. Selmer, T; Andrei, PI
      p-Hydroxyphenylacetate decarboxylase from Clostridium difficile - A novel glycyl radical enzyme catalysing the formation of p-cresol

      EUROPEAN JOURNAL OF BIOCHEMISTRY
    66. Einsle, O; Foerster, S; Mann, K; Fritz, G; Messerschmidt, A; Kroneck, PMH
      Spectroscopic investigation and determination of reactivity and structure of the tetraheme cytochrome c(3) from Desulfovibrio desulfuricans Essex 6

      EUROPEAN JOURNAL OF BIOCHEMISTRY
    67. Turski, P; Sadlej, AJ
      The change of picture contribution to relativistic corrections to second-order properties

      CHEMICAL PHYSICS LETTERS
    68. Phillips, DL; Fang, WH; Zheng, XM
      Isodiiodomethane is the methylene transfer agent in cyclopropanation reactions with olefins using ultraviolet photolysis of diiodomethane in solutions: A density functional theory investigation of the reactions of isodiiodomethane, iodomethyl radical, and iodomethyl cation with ethylene

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    69. Pankratov, AN
      Nucleophilic aromatic substitution for benzene derivatives: substituent rate factors from quantum chemical computations

      AFINIDAD
    70. Van Caillie, C; Amos, RD
      Raman intensities using time dependent density functional theory

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    71. Astrand, PO; Ruud, K; Sundholm, D
      A modified variation-perturbation approach to zero-point vibrational motion

      THEORETICAL CHEMISTRY ACCOUNTS
    72. Durov, VA
      Molecular modelling of thermodynamic and related properties of mixtures

      JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
    73. Clark, DE; Pickett, SD
      Computational methods for the prediction of 'drug-likeness'

      DRUG DISCOVERY TODAY
    74. Dal Colle, M; Distefano, G; Jones, D; Modelli, A
      Spectroscopic and theoretical determination of the electronic structure ofanisole, thioanisole, and methoxy- and methylthiobenzonitriles: A contribution to the study of organic conducting polymers

      JOURNAL OF PHYSICAL CHEMISTRY A
    75. Muguruma, C; Koga, N; Hatanaka, Y; El-Sayed, I; Mikami, M; Tanaka, M
      Theoretical study of ultraviolet absorption spectra of tetra- and pentacoordinate silicon compounds

      JOURNAL OF PHYSICAL CHEMISTRY A
    76. Cammi, R; Mennucci, B; Tomasi, J
      An attempt to bridge the gap between computation and experiment for nonlinear optical properties: Macroscopic susceptibilities in solution?

      JOURNAL OF PHYSICAL CHEMISTRY A
    77. Calcagno, P; Kariuki, BM; Kitchin, SJ; Robinson, JMA; Philp, D; Harris, KDM
      Understanding the structural properties of a homologous series of bis-diphenylphosphine oxides

      CHEMISTRY-A EUROPEAN JOURNAL
    78. Gancia, E; Bravi, G; Mascagni, P; Zaliani, A
      Global 3D-QSAR methods: MS-WHIM and autocorrelation

      JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
    79. Netzeva, T; Doytchinova, I; Natcheva, R
      2D and 3D QSAR analysis of some valproic acid metabolites and analogues asanticonvulsant agents

      PHARMACEUTICAL RESEARCH
    80. Wozniak, D; Sadlej, AJ
      On the accuracy of the discretization Techniques in approximate relativistic methods

      ACTA PHYSICA POLONICA A
    81. Pluta, T; Sadlej, AJ
      Vibrational corrections to transition properties

      ACTA PHYSICA POLONICA A
    82. Nielsen, HM; Rassing, MR
      TR146 cells grown on filters as a model of human buccal epithelium: IV. Permeability of water, mannitol, testosterone and beta-adrenoceptor antagonists. Comparison to human, monkey and porcine buccal mucosa

      INTERNATIONAL JOURNAL OF PHARMACEUTICS
    83. Pal, S; Ajitha, D
      Dipole moment of open shell radicals using the Fock space multi-reference coupled cluster linear response approach: Full singles and doubles approximation

      INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY
    84. Reis, H; Papadopoulos, MG; Calaminici, P; Jug, K; Koster, AM
      Calculation of macroscopic linear and nonlinear optical susceptibilities for the naphthalene, anthracene and meta-nitroaniline crystals

      CHEMICAL PHYSICS
    85. Honscha, W; Dotsch, KU; Thomsen, N; Petzinger, E
      Cloning and functional characterization of the bile acid-sensitive methotrexate carrier from rat liver cells

      HEPATOLOGY
    86. Eikelschulte, F; Yakovenko, SY; Paschek, D; Geiger, A
      Electrostatic properties of cyano-containing mesogens

      LIQUID CRYSTALS
    87. Hiner, ANP; Rodriguez-Lopez, JN; Arnao, MB; Raven, EL; Garcia-Canovas, F; Acosta, M
      Kinetic study of the inactivation of ascorbate peroxidase by hydrogen peroxide

      BIOCHEMICAL JOURNAL
    88. Stenberg, P; Luthman, K; Artursson, P
      Virtual screening of intestinal drug permeability

      JOURNAL OF CONTROLLED RELEASE
    89. Sirangelo, I; Tavassi, S; Irace, G
      Tryptophanyl contributions to apomyoglobin fluorescence resolved by site-directed mutagenesis

      BIOCHIMICA ET BIOPHYSICA ACTA-PROTEIN STRUCTURE AND MOLECULAR ENZYMOLOGY
    90. Bhattacharjee, AK
      Electrostatic potential profiles may guide cation-pi interaction in antimalarials chloroquine and mefloquine: an ab initio quantum chemical study

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    91. Thakkar, AJ; Sharma, BS
      Electron momentum densities near zero-momentum

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    92. Guven, A; Yekeler, H; Ozkan, R
      Prediction of the acidities of organic bases in aqueous solution using AM1COSMO solvation model

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    93. Pankratov, AN; Uchaeva, IM
      A semiempirical quantum chemical testing of thermodynamic and molecular properties of arsenic compounds

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    94. Ebringerova, A; Alfoldi, J; Hromadkova, Z; Pavlov, GM; Harding, SE
      Water-soluble p-carboxybenzylated beechwood 4-O-methylglucuronoxylan: structural features and properties

      CARBOHYDRATE POLYMERS
    95. Sarkar, P; Paul, S; Mandal, P
      Dsc, density and refractive index studies on two nematogenic p-alkylphenyl-2-chloro-4-(p-alkylbenzoyloxy)-benzoates and their mixtures

      PHASE TRANSITIONS
    96. Lazzeretti, P
      Ring currents

      PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY
    97. Leaney, JL; Tinker, A
      The role of members of the pertussis toxin-sensitive family of G proteins in coupling receptors to the activation of the G protein-gated inwardly rectifying potassium channel

      PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
    98. Medved, M; Fowler, PW; Hutson, JM
      Anisotropic dipole polarizabilities and quadrupole moments of open-shell atoms and ions: O, F, S, Cl, Se, Br and isoelectronic systems

      MOLECULAR PHYSICS
    99. Li, XZ; Paldus, J
      Reduced multireference coupled cluster method IV: open-shell systems

      MOLECULAR PHYSICS
    100. Cernusak, I; Fowler, PW; Steiner, E
      Ring currents in six-membered heterocycles: the diazaborinines (CH)(2)B2N2

      MOLECULAR PHYSICS


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Documento generato il 25/10/20 alle ore 15:50:30