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La ricerca find articoli where soggetti phrase all words 'ELECTROSTATIC POTENTIALS' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 353 riferimenti
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    1. Pogocki, D; Ghezzo-Schoneich, E; Schoneich, C
      Conformational flexibility controls proton transfer between the methioninehydroxy sulfuranyl radical and the N-terminal amino group in Thr-(X)(n)-Met peptides

      JOURNAL OF PHYSICAL CHEMISTRY B
    2. Rocchia, W; Alexov, E; Honig, B
      Extending the applicability of the nonlinear Poisson-Boltzmann equation: Multiple dielectric constants and multivalent ions

      JOURNAL OF PHYSICAL CHEMISTRY B
    3. Cho, KH; Kang, YK; No, KT; Scheraga, HA
      A fast method for calculating geometry-dependent net atomic charges for polypeptides

      JOURNAL OF PHYSICAL CHEMISTRY B
    4. Marklund, GT; Karlsson, T
      Characteristics of the auroral particle acceleration in the upward and downward current regions

      PHYSICS AND CHEMISTRY OF THE EARTH PART C-SOLAR-TERRESTIAL AND PLANETARY SCIENCE
    5. de Almeida, KJ; Coutinho, K; de Almeida, WB; Rocha, WR; Canuto, S
      A Monte Carlo-quantum mechanical study of the solvatochromism of pyrimidine in water and in carbon tetrachloride

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    6. Billeter, SR; Hanser, CFW; Mordasini, TZ; Scholten, M; Thiel, W; van Gunsteren, WF
      Molecular dynamics study of oxygenation reactions catalysed by the enzyme p-hydroxybenzoate hydroxylase

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    7. Perez-Lustres, JL; Brauer, M; Mosquera, M; Clark, T
      Ground-state tautomerism and rotational isomerization in 4,5-dimethyl-2-(2-hydroxyphenyl)imidazole in the gas phase and in polar solvents: a theoretical study of the aromaticity, intramolecular hydrogen-bond strength and differential solute-solvent interactions

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    8. Tielens, F; Geerlings, P
      An ab initio study of adsorption related properties of diatomic molecules in zeolites

      JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
    9. Fedorowicz, A; Jezierska, A; Ryng, S
      Quantum-chemical study of relationships between immunological activity andmolecular structure of 5-amino-3-methylisoxazole-4-carboxylic acid phenylamides.

      INTERNET JOURNAL OF CHEMISTRY
    10. Chattaraj, PK
      Chemical reactivity and selectivity: Local HSAB principle versus frontier orbital theory

      JOURNAL OF PHYSICAL CHEMISTRY A
    11. Jang, YH; Sowers, LC; Cagin, T; Goddard, WA
      First principles calculation of pK(a) values for 5-substituted uracils

      JOURNAL OF PHYSICAL CHEMISTRY A
    12. Tu, YQ; Laaksonen, A
      Atomic charges in molecular mechanical force fields: A theoretical insight- art. no. 026703

      PHYSICAL REVIEW E
    13. Politzer, P; Murray, JS
      Computational prediction of condensed phase properties from statistical characterization of molecular surface electrostatic potentials

      FLUID PHASE EQUILIBRIA
    14. Zou, JW; Shang, ZC; Yu, QS
      A quantitative structure-property relationship study on laser-induced Kerrconstants for pure liquids

      CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
    15. Tang, P; Zubryzcki, I; Xu, Y
      Ab initio calculation of structures and properties of halogenated general anesthetics: Halothane and sevoflurane

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    16. Kristyan, S; Csonka, GI
      Fitting atomic correlation parameters for RECEP (rapid estimation of correlation energy from partial charges) method to estimate molecular correlation energies within chemical accuracy

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    17. Basma, M; Sundara, S; Calgan, D; Vernali, T; Woods, RJ
      Solvated ensemble averaging in the calculation of partial atomic charges

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    18. Swart, M; Van Duijnen, PT; Snijders, JG
      A charge analysis derived from an atomic multipole expansion

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    19. Politzer, P; Murray, JS; Serninario, JM; Lane, P; Grice, ME; Concha, MC
      Computational characterization of energetic materials

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    20. Peralta-Inga, Z; Murray, JS; Grice, ME; Boyd, S; O'Connor, CJ; Politzer, P
      Computational characterization of surfaces of model graphene systems

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    21. Borges, EG; Takahata, Y
      QSAR study of anti-ulcer compounds using calculated parameters

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    22. Pilepic, V; Ursic, S
      Nucleophilic reactivity of the nitroso group. Fukui function DFT calculations for nitrosobenzene and 2-methyl-2-nitrosopropane

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    23. Martin, ME; Sanchez, ML; Aguilar, MA; del Valle, FJO
      Multiconfigurational self-consistent and molecular mechanics simulation ofsolvent effects on the n -> pi* blue shift of pyrimidine

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    24. Chermette, H; Ymmud, IV
      Structure and stability of hydrogen clusters up to H-21(+) - art. no. 165427

      PHYSICAL REVIEW B
    25. Marklund, GT; Ivchenko, N; Karlsson, T; Fazakerley, A; Dunlop, M; Lindqvist, PA; Buchert, S; Owen, C; Taylor, M; Vaivalds, A; Carter, P; Andre, M; Balogh, A
      Temporal evolution of the electric field accelerating electrons away from the auroral ionosphere

      NATURE
    26. Orme, CA; Noy, A; Wierzbicki, A; McBride, MT; Grantham, M; Teng, HH; Dove, PM; DeYoreo, JJ
      Formation of chiral morphologies through selective binding of amino acids to calcite surface steps

      NATURE
    27. Ganguly, B; Freed, DA; Kozlowski, MC
      Relevance of torsional effects to the conformational equilibria of 1,5-diaza-cis-decalins: A theoretical and experimental study

      JOURNAL OF ORGANIC CHEMISTRY
    28. Gross, KC; Seybold, PG; Peralta-Inga, Z; Murray, JS; Politzer, P
      Comparison of quantum chemical parameters and Hammett constants in correlating pK(a) values of substituted anilines

      JOURNAL OF ORGANIC CHEMISTRY
    29. Walker, MJ; Hietbrink, BN; Thomas, BE; Nakamura, K; Kallel, EA; Houk, KN
      Torquoselectivity induced by lone-pair conjugation in the electrocyclic reactions of 1-azapolyenes

      JOURNAL OF ORGANIC CHEMISTRY
    30. Camargo, AJ; Oliveira, JHHL; Trsic, M; Berlinck, RGS
      Molecular orbital calculations, experimental and theoretical UV spectra ofgranulatimides and didemnimides, biologically active polycyclic heteroaromatic alkaloids from the ascidian Didemnum granulatum

      JOURNAL OF MOLECULAR STRUCTURE
    31. Popelier, PLA; Kosov, DS
      Atom-atom partitioning of intramolecular and intermolecular Coulomb energy

      JOURNAL OF CHEMICAL PHYSICS
    32. Politzer, P; Murray, JS; Peralta-Inga, Z
      Molecular surface electrostatic potentials in relation to noncovalent interactions in biological systems

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    33. Gonzalez, OG; Murray, JS; Peralta-Inga, Z; Politzer, P
      Computed molecular surface electrostatic potentials of two groups of reverse transcriptase inhibitors: Relationships to anti-HIV-1 activities

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    34. Wade, RC; Gabdoulline, RR; De Rienzo, F
      Protein interaction property similarity analysis

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    35. 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
    36. 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
    37. Martin, ME; Aguilar, MA; Chalmet, S; Ruiz-Lopez, M
      A comparative study of two QM/MM methods testing the validity of the mean field approximation

      CHEMICAL PHYSICS LETTERS
    38. Pejov, L
      A gradient-corrected density functional study of indole self-association through N-H center dot center dot center dot pi hydrogen bonding

      CHEMICAL PHYSICS LETTERS
    39. Sukhorukov, VL; Kurschner, M; Dilsky, S; Lisec, T; Wagner, B; Schenk, WA; Benz, R; Zimmermann, U
      Phloretin-induced changes of lipophilic ion transport across the plasma membrane of mammalian cells

      BIOPHYSICAL JOURNAL
    40. Bahmanyar, S; Houk, KN
      Transition states of amine-catalyzed aldol reactions involving enamine intermediates: Theoretical studies of mechanism, reactivity, and stereoselectivity

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    41. Lopez, X; Maestre, JM; Bo, C; Poblet, JM
      Electronic properties of polyoxometalates: A DFT study of alpha/beta-[XM12O40](n-) relative stability (M = W, Mo and X a main group element)

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    42. Klarner, FG; Panitzky, J; Preda, D; Scott, LT
      Modeling of supramolecular properties of molecular tweezers, clips, and bowls

      JOURNAL OF MOLECULAR MODELING
    43. Sudholt, W; Staib, A; Sobolewski, AL; Domcke, W
      Molecular-dynamics simulations of solvent effects in the intramolecular charge transfer of 4-(N,N-dimethylamino)benzonitrile

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    44. Good, AC
      From fields to pharmacophores: An historical perspective of explicit 3D molecular similarity calculations

      INTERNET JOURNAL OF CHEMISTRY
    45. Luque, FJ; Reuter, N; Cartier, A; Ruiz-Lopez, MF
      Calibration of the quantum/classical Hamiltonian in semiempirical QM/MM AM1 and PM3 methods

      JOURNAL OF PHYSICAL CHEMISTRY A
    46. Ganguly, P
      Atom-bond transition: Transferability of atomic length scales

      JOURNAL OF PHYSICAL CHEMISTRY A
    47. de Oliveira, AE; Haiduke, RLA; Bruns, RE
      Atomic mean dipole moment derivatives and GAPT charges

      JOURNAL OF PHYSICAL CHEMISTRY A
    48. Ermakov, YA
      Ion equilibrium near lipid membranes: Empirical analysis of the simplest model

      COLLOID JOURNAL
    49. Egorova, EM
      Disagreement between experimental potential changes and the Gouy-Chapman theory predictions for dilute 1 : 1 electrolyte solutions: 1. Phenomenology of a problem

      COLLOID JOURNAL
    50. Bhattacharjee, AK; Gupta, RK; Ma, D; Karle, JM
      Molecular similarity analysis between insect juvenile hormone and N,N-diethyl-m-toluamide (DEET) analogs may aid design of novel insect repellents

      JOURNAL OF MOLECULAR RECOGNITION
    51. Buchwald, P
      Modeling liquid properties, solvation, and hydrophobicity: A molecular size-based perspective

      PERSPECTIVES IN DRUG DISCOVERY AND DESIGN
    52. Lemmen, C; Lengauer, T
      Computational methods for the structural alignment of molecules

      JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
    53. Mestres, J; Rohrer, DC; Maggiora, GM
      A molecular-field-based similarity study of non-nucleoside HIV-1 reverse transcriptase inhibitors. 2. The relationship between alignment solutions obtained from conformationally rigid and flexible matching

      JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
    54. Becucci, L; Moncelli, MR; Herrero, R; Guidelli, R
      Dipole potentials of monolayers of phosphatidylcholine, phosphatidylserine, and phosphatidic acid on mercury

      LANGMUIR
    55. Andrae, D
      Finite nuclear charge density distributions in electronic structure calculations for atoms and molecules

      PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS
    56. Kothekar, V; Sahi, S; Mishra, J
      Enzyme selectivity of new cyclooxygenase-2/5 lipoxygenase inhibitors usingmolecular modeling approach

      INDIAN JOURNAL OF BIOCHEMISTRY & BIOPHYSICS
    57. Fantoni, AC; Maranon, J
      Conformational behaviour and alkali metal cation binding selectivity of 5,11,17,23-tetra-tert-butyl[25,26,27,28-tetrakis(2-pyridylmethyl)oxy]-calix[4]arene: a molecular dynamics study

      CHEMICAL PHYSICS
    58. Liu, KT; Chen, HI
      Solvent and substituent effects in solvolyses of benzoyl chlorides. Variation of mechanisms from Grunwald-Winstein correlation analyses with Y-BnCl scales

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    59. Jakalian, A; Bush, BL; Jack, DB; Bayly, CI
      Fast, efficient generation of high-quality atomic Charges. AM1-BCC model: I. Method

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    60. Tielens, F; Langenaeker, W; Ocakoglu, AR; Geerlings, P
      Quantum chemical calculation of Henry constants of diatomic molecules in faujasite-type zeolites

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    61. Fedorowicz, A; Koll, A
      Quantum semiempirical parametrization of the molecular dynamics thermodynamics integration method in a case of the proton transfer reaction in the 2-[N,N-dimethylaminomethyl]-phenol.

      JOURNAL OF MOLECULAR LIQUIDS
    62. Jakins, C; Lewars, E
      The cyclooctatetraenoquinones, a computational study

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    63. Upadhyay, DM; Shukla, MK; Mishra, PC
      Lowest singlet excited state geometries, rotational constants and molecular electrostatic potentials of some substituted benzenes: an ab initio study

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    64. Groves, C; Lewars, E
      Dimers, trimers and oligomers of sulfur oxides: an ab initio and density functional study

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    65. Clark, T
      Quo Vadis semiempirical MO-theory?

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    66. Sironi, M; Famulari, A; Raimondi, M; Chiesa, S
      The transferability of extremely localized molecular orbitals

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    67. Dognon, JP; Durand, S; Granucci, G; Levy, B; Millie, P; Rabbe, C
      Atomic charges for molecular dynamics calculations

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    68. Carbo-Dorca, R; Amat, L; Besalu, E; Girones, X; Robert, D
      Quantum mechanical origin of QSAR: theory and applications

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    69. Cruciani, C; Crivori, P; Carrupt, PA; Testa, B
      Molecular fields in quantitative structure-permeation relationships: the VolSurf approach

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    70. Murray, JS; Abu-Awwad, F; Politzer, P
      Characterization of aromatic hydrocarbons by means of average local ionization energies on their molecular surfaces

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    71. Chattaraj, PK; Sengupta, S; Poddar, A
      Quantum fluid density functional theory of chemical reactivity in a two-state ensemble

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    72. Sannigrahi, AB; Kar, T
      Ab initio theoretical study of three-centre bonding on the basis of bond index

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    73. Esteves, PM; Ramirez-Solis, A; Mota, CJA
      A theoretical study of alkane protonation in HF/SbF5 superacid system

      JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY
    74. Girones, X; Gallegos, A; Carbo-Dorca, R
      Modeling antimalarial activity: Application of kinetic energy density quantum similarity measures as descriptors in QSAR

      JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
    75. Schuffenhauer, A; Gillet, VJ; Willett, P
      Similarity searching in files of three-dimensional chemical structures: Analysis of the BIOSTER database using two-dimensional fingerprints and molecular field descriptors

      JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
    76. Pejov, L; Ristova, M; Soptrajanov, B
      A gradient-corrected density functional study of structure, harmonic vibrational frequencies and charge distribution of benzenesulfonate anion on theground-state potential energy surface

      JOURNAL OF MOLECULAR STRUCTURE
    77. Pejov, L; Ristova, M; Zdravkovski, Z; Soptrajanov, B
      Ab initio quantum chemical and experimental study of structure, harmonic vibrational frequencies and internal Ph-SO3 torsion of benzenesulfonate anion

      JOURNAL OF MOLECULAR STRUCTURE
    78. Van Belle, D; De Maria, L; Iurcu, G; Wodak, SJ
      Pathways of ligand clearance in acetylcholinesterase by multiple copy sampling

      JOURNAL OF MOLECULAR BIOLOGY
    79. Brauer, DK; Yermiyahu, U; Rytwo, G; Kinraide, TB
      Characteristics of the quenching of 9-aminoacridine fluorescence by liposomes made from plant lipids

      JOURNAL OF MEMBRANE BIOLOGY
    80. Martin, ME; Sanchez, ML; del Valle, FJO; Aguilar, MA
      A multiconfiguration self-consistent field/molecular dynamics study of the(n ->pi(*))(1) transition of carbonyl compounds in liquid water

      JOURNAL OF CHEMICAL PHYSICS
    81. Conner, AH
      Predicting the reactivity of phenolic compounds with formaldehyde under basic conditions: An Ab initio study

      JOURNAL OF APPLIED POLYMER SCIENCE
    82. Murray, JS; Peralta-Inga, Z; Politzer, P
      Computed molecular surface electrostatic potentials of the nonionic and zwitterionic forms of glycine, histidine, and tetracycline

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    83. Politzer, P; Concha, MC; Murray, JS
      Density functional study of dimers of dimethylnitramine

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    84. Herz, T; Otto, P; Clark, T
      On the band gap in peptide alpha-helices

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    85. Politzer, P; Murray, JS; Abu-Awwad, F
      Prediction of solvation free energies from computed properties of solute molecular surfaces

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    86. Liu, KT; Lin, YS
      Solvent and substituent effects in the solvolysis of 9-aryl-9-bromofluorenes

      JOURNAL OF THE CHINESE CHEMICAL SOCIETY
    87. Rokitskaya, TI; Block, M; Antonenko, YN; Kotova, EA; Pohl, P
      Photosensitizer binding to lipid bilayers as a precondition for the photoinactivation of membrane channels

      BIOPHYSICAL JOURNAL
    88. Kalinichev, AG; Kirkpatrick, RJ; Cygan, RT
      Molecular modeling of the structure and dynamics of the interlayer and surface species of mixed-metal layered hydroxides: Chloride and water in hydrocalumite (Friedel's salt)

      AMERICAN MINERALOGIST
    89. Kong, S; Evanseck, JD
      Density functional theory study of aqueous-phase rate acceleration and endo/exo selectivity of the butadiene and acrolein Diels-Alder reaction

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    90. Esteves, PM; Nascimento, MAC; Mota, CJA
      Reactivity of alkanes on zeolites: A theoretical ab initio study of the H/H exchange

      JOURNAL OF PHYSICAL CHEMISTRY B
    91. Vorobjev, YN; Hermans, J
      A critical analysis of methods of calculation of a potential in simulated polar liquids: Strong arguments in favor of "molecule-based" summation and of vacuum boundary conditions in Ewald summation

      JOURNAL OF PHYSICAL CHEMISTRY B
    92. Beck, BW; Koerner, JB; Ichiye, T
      Ab initio quantum mechanical study of metal substitution in analogues of rubredoxin: Implications for redox potential control

      JOURNAL OF PHYSICAL CHEMISTRY B
    93. Chattaraj, PK; Poddar, A
      Molecular reactivity in the ground and excited electronic states through density-dependent local and global reactivity parameters

      JOURNAL OF PHYSICAL CHEMISTRY A
    94. Damoun, S; Van de Woude, G; Choho, K; Geerlings, P
      Influence of alkylating reagent softness on the regioselectivity in enolate ion alkylation: A theoretical local hard and soft acids and bases study

      JOURNAL OF PHYSICAL CHEMISTRY A
    95. Peslherbe, GH; Ladanyi, BM; Hynes, JT
      Cluster ion thermodynamic properties: The liquid drop model revisited

      JOURNAL OF PHYSICAL CHEMISTRY A
    96. Kuzmin, MG; Soboleva, IV; Kotov, NA
      Kinetics of photoinduced charge transfer at microscopic and macroscopic interfaces

      ANALYTICAL SCIENCES
    97. Hains, PG; Ramsland, PA; Broady, KW
      Modeling of acanthoxin A1, a PLA(2) enzyme from the venom of the common death adder (Acanthophis antarcticus)

      PROTEINS-STRUCTURE FUNCTION AND GENETICS
    98. Tanizaki, S; Mavri, J; Partridge, H; Jordan, PC
      Unusual distributed charge models of water's electric potential

      CHEMICAL PHYSICS
    99. Lazzeretti, P; Caputo, MC; Ferraro, MB
      Thomas-Reiche-Kuhn populations in alkanes

      CHEMICAL PHYSICS
    100. Armelin, EA; Aleman, C; Donate, PM; Galembeck, SE
      Computational studies in aqueous and chloroform solutions of complex organic solutes: distinctive effects of the solvent on solutes with small chemical differences

      CHEMICAL PHYSICS


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Documento generato il 29/05/20 alle ore 23:25:31