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    1. Lindahl, E; Hess, B; van der Spoel, D
      GROMACS 3.0: a package for molecular simulation and trajectory analysis

      JOURNAL OF MOLECULAR MODELING
    2. Kalinichev, AG
      Molecular simulations of liquid and supercritical water: Thermodynamics, structure, and hydrogen bonding

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    3. Lefohn, AE; Ovchinnikov, M; Voth, GA
      A multistate empirical valence bond approach to a polarizable and flexiblewater model

      JOURNAL OF PHYSICAL CHEMISTRY B
    4. Nagy, PI; Takacs-Novak, K; Ramek, M
      Theoretical and experimental studies on partitions of gamma-substituted butyric acids in chloroform/water and dichloromethane/water systems

      JOURNAL OF PHYSICAL CHEMISTRY B
    5. Diau, EWG; Kotting, C; Zewail, AH
      Femtochemistry of Norrish type-I reactions: II. The anomalous predissociation dynamics of cyclobutanone on the S-1 surface

      CHEMPHYSCHEM
    6. Tafazzoli, M; Jalili, S
      Study of association of 2-methoxyethanol in the aqueous phase

      THEORETICAL CHEMISTRY ACCOUNTS
    7. La Penna, G; Letardi, S; Minicozzi, V; Morante, S; Rossi, GC; Salina, G
      A simple atomistic model for the simulation of the gel phase of lipid bilayers

      EUROPEAN PHYSICAL JOURNAL E
    8. Lever, M; Blunt, JW; Maclagan, RGAR
      Some ways of looking at compensatory kosmotropes and different water environments

      COMPARATIVE BIOCHEMISTRY AND PHYSIOLOGY A-MOLECULAR AND INTEGRATIVE PHYSIOLOGY
    9. Pliego, JR; Riveros, JM
      The cluster-continuum model for the calculation of the solvation free energy of ionic species

      JOURNAL OF PHYSICAL CHEMISTRY A
    10. 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
    11. Tashiro, K
      Molecular dynamics calculation to clarify the relationship between structure and mechanical properties of polymer crystals: the case of orthorhombic polyethylene

      COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE
    12. 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
    13. Lansac, Y; Glaser, MA; Clark, NA
      Microscopic structure and dynamics of a partial bilayer smectic liquid crystal - art. no. 051703

      PHYSICAL REVIEW E
    14. Jang, WG; Glaser, MA; Park, CS; Kim, KH; Lansac, Y; Clark, NA
      Evidence from infrared dichroism, x-ray diffraction, and atomistic computer simulation for a "zigzag" molecular shape in tilted smectic liquid crystal phases - art. no. 051712

      PHYSICAL REVIEW E
    15. Tu, YQ; Laaksonen, A
      Atomic charges in molecular mechanical force fields: A theoretical insight- art. no. 026703

      PHYSICAL REVIEW E
    16. Brodskaya, EN
      Molecular-dynamic simulation of mixed water-methanol clusters: 1. Local structure

      COLLOID JOURNAL
    17. Bonneau, R; Baker, D
      Ab initio protein structure prediction: Progress and prospects

      ANNUAL REVIEW OF BIOPHYSICS AND BIOMOLECULAR STRUCTURE
    18. Cheong, WCD; Zhang, LC; Tanaka, H
      Some essentials of simulating nano-surfacing processes using the moleculardynamics method

      PRECISION MACHINING OF ADVANCED MATERIALS
    19. Shkrabo, DM; Zhizhin, GN; Klimin, SA; Beitel, G
      Vibrational spectra of poly(ethyleneketone) in the bulk and on the gold surface

      POLYMER SCIENCE SERIES A
    20. Halgren, TA; Damm, W
      Polarizable force fields

      CURRENT OPINION IN STRUCTURAL BIOLOGY
    21. Thim, GP; Bertran, CA; Barlette, VE; Macedo, MIF; Oliveira, MAS
      Experimental and Monte Carlo simulation: the role of urea in mullite synthesis

      JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
    22. Brennan, JK; Bandosz, TJ; Thomson, KT; Gubbins, KE
      Water in porous carbons

      COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
    23. Batista, ER; Jonsson, H
      Diffusion and Island formation on the ice Ih basal plane surface

      COMPUTATIONAL MATERIALS SCIENCE
    24. Mbede, JB; Wei, W; Zhang, QS
      Fuzzy and recurrent neural network motion control among dynamic obstacles for robot manipulators

      JOURNAL OF INTELLIGENT & ROBOTIC SYSTEMS
    25. Stubbs, JM; Chen, B; Potoff, JJ; Siepmann, JJ
      Monte Carlo calculations for the phase equilibria of alkanes, alcohols, water, and their mixtures

      FLUID PHASE EQUILIBRIA
    26. Nezbeda, I
      On molecular-based equations of state: rigor versus speculations

      FLUID PHASE EQUILIBRIA
    27. Lisal, M; William, WRS; Nezbeda, I
      Accurate vapour-liquid equilibrium calculations for complex systems using the reaction Gibbs ensemble Monte Carlo simulation method

      FLUID PHASE EQUILIBRIA
    28. Lazzo, M
      Solutions to a class of nonlinear Schrodinger equations in R-N

      NONLINEAR ANALYSIS-THEORY METHODS & APPLICATIONS
    29. Kim, HS
      A Monte Carlo simulation study of solvent effect on Eu3+ to Nd3+ ion mutation

      CHEMICAL PHYSICS
    30. Galicki, N
      Real-time trajectory generation for redundant manipulators with path constraints

      INTERNATIONAL JOURNAL OF ROBOTICS RESEARCH
    31. Kim, HS
      Solvent effect on relative Gibbs free energy and structural property of Eu3+ to Yb3+ ion mutation: A Monte Carlo simulation study

      BULLETIN OF THE KOREAN CHEMICAL SOCIETY
    32. Zhang, LY; Gallicchio, E; Friesner, RA; Levy, RM
      Solvent models for protein-ligand binding: Comparison of implicit solvent Poisson and surface generalized born models with explicit solvent simulations

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    33. Price, MLP; Ostrovsky, D; Jorgensen, WL
      Gas-phase and liquid-state properties of esters, nitriles, and nitro compounds with the OPLS-AA force field

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    34. Tran, TT; Treutlein, H; Burgess, AW
      Conformational analysis of thiopeptides: derivation of Sp(2) sulfur parameters for the CFF91 force field

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    35. Van Zele, CJ; Cunningham, MA; Makinen, MW
      Validation of nitroxyl spin-label force-field parameters through moleculardynamics simulations

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    36. Asahi, N; Nakamura, Y
      NMR chemical shift study of the methanol-benzene-d(6) system

      JOURNAL OF MOLECULAR LIQUIDS
    37. Kim, HS
      A Monte Carlo simulation study of solvent effect on Ca2+ to Mg2+ ion mutation

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    38. Kim, HS
      Solvent effect on K+ to Na+ ion mutation: a Monte Carlo simulation study

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    39. 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
    40. 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
    41. 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
    42. Oh, KJ; Gao, GT; Zeng, XC
      Nucleation of water and methanol droplets on cations and anions: The sign preference

      PHYSICAL REVIEW LETTERS
    43. Nezbeda, I; Lisal, M
      Effect of short and long range forces on the thermodynamic properties of water. A simple short range reference system

      MOLECULAR PHYSICS
    44. Nezbeda, I; Weingerl, U
      A molecular-based theory for the thermodynamic properties of water

      MOLECULAR PHYSICS
    45. Titiloye, JO; Skipper, NT
      Molecular dynamics simulation of methane in sodium montmorillonite clay hydrates at elevated pressures and temperatures

      MOLECULAR PHYSICS
    46. Baranovic, G; Bistricic, L; Volovsek, V; Kirin, D
      Molecular vibrations and lattice dynamics of ortho-terphenyl

      MOLECULAR PHYSICS
    47. Marechal, P
      On the convexity of the multiplicative potential and penalty functions andrelated topics

      MATHEMATICAL PROGRAMMING
    48. Ten-no, S
      Free energy of solvation for the reference interaction site model: Critical comparison of expressions

      JOURNAL OF CHEMICAL PHYSICS
    49. Cui, QZ; Smith, VH
      Analysis of solvation structure and thermodynamics of ethane and propane in water by reference interaction site model theory using all-atom models

      JOURNAL OF CHEMICAL PHYSICS
    50. Tomsic, A; Andersson, PU; Markovic, N; Piskorz, W; Svanberg, M; Pettersson, JBC
      Molecular-dynamics simulations of cluster-surface collisions: Emission of large fragments

      JOURNAL OF CHEMICAL PHYSICS
    51. Darve, E; Pohorille, A
      Calculating free energies using average force

      JOURNAL OF CHEMICAL PHYSICS
    52. Chitra, R; Smith, PE
      A comparison of the properties of 2,2,2-trifluoroethanol and 2,2,2-trifluoroethanol/water mixtures using different force fields

      JOURNAL OF CHEMICAL PHYSICS
    53. Romero, AH; Silvestrelli, PL; Parrinello, M
      Compton scattering and the character of the hydrogen bond in ice I-h

      JOURNAL OF CHEMICAL PHYSICS
    54. Pfleiderer, T; Bertagnolli, H; Todheide, K; Soper, AK
      High pressure neutron diffraction on fluid propane and a mixture of propane and methane

      JOURNAL OF CHEMICAL PHYSICS
    55. La Penna, G; Carbone, P; Carpentiero, R; Rapallo, A; Perico, A
      Polyisoprene local dynamics in solution: Comparison between molecular dynamics simulations and high order diffusion theory

      JOURNAL OF CHEMICAL PHYSICS
    56. Moskowitz, JW; Bacic, Z; Sarsa, A; Schmidt, KE
      Relative stabilities of the two isomers of the methanol-water dimer: The effects of internal rotations of the hydroxyl and methyl groups of methanol

      JOURNAL OF CHEMICAL PHYSICS
    57. Ando, K
      Solvent nuclear quantum effects in electron transfer reactions. II. Molecular dynamics study on methanol solution

      JOURNAL OF CHEMICAL PHYSICS
    58. Bowron, DT; Soper, AK; Finney, JL
      Temperature dependence of the structure of a 0.06 mole fraction tertiary butanol-water solution

      JOURNAL OF CHEMICAL PHYSICS
    59. Toubin, C; Picaud, S; Hoang, PNM; Girardet, C; Demirdjian, B; Ferry, D; Suzanne, J
      Dynamics of ice layers deposited on MgO(001): Quasielastic neutron scattering experiments and molecular dynamics simulations

      JOURNAL OF CHEMICAL PHYSICS
    60. Ashida, F; Tauchert, TR
      A general plane-stress solution in cylindrical coordinates for a piezothermoelastic plate

      INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
    61. Kryachko, ES; Volkov, SN
      Preopening of the DNA base pairs

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    62. Norrby, PO; Brandt, P
      Deriving force field parameters for coordination complexes

      COORDINATION CHEMISTRY REVIEWS
    63. Madan, B; Sharp, KA
      Hydration heat capacity of nucleic acid constituents determined from the random network model

      BIOPHYSICAL JOURNAL
    64. Nguyen, TL; Fowler, FW; Lauher, JW
      Commensurate and incommensurate hydrogen bonds. An exercise in crystal engineering

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    65. Ikeguchi, M; Nakamura, S; Shimizu, K
      Molecular dynamics study on hydrophobic effects in aqueous urea solutions

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    66. Cook, MJ; Wilson, MR
      Development of an all-atom force field for the simulation of liquid crystal molecules in condensed phases (LCFF)

      MOLECULAR CRYSTALS AND LIQUID CRYSTALS
    67. Kusalik, PG; Lyubartsev, AP; Bergman, DL; Laaksonen, A
      Computer simulation study of tert-butyl alcohol. 1. Structure in the pure liquid

      JOURNAL OF PHYSICAL CHEMISTRY B
    68. Rick, SW
      Free energy, entropy and heat capacity of the hydrophobic interaction as afunction of pressure

      JOURNAL OF PHYSICAL CHEMISTRY B
    69. Pliego, JR; Riveros, JM
      On the calculation of the absolute solvation free energy of ionic species:Application of the extrapolation method to the hydroxide ion in aqueous solution

      JOURNAL OF PHYSICAL CHEMISTRY B
    70. Lazaridis, T
      Solvent reorganization energy and entropy in hydrophobic hydration

      JOURNAL OF PHYSICAL CHEMISTRY B
    71. Cummins, PL; Gready, JE
      Combined quantum and molecular mechanics (QM/MM) study of the ionization state of 8-methylpterin substrate bound to dihydrofolate reductase

      JOURNAL OF PHYSICAL CHEMISTRY B
    72. Lockwood, DM; Rossky, PJ; Levy, RM
      Functional group contributions to partial molar compressibilities of alcohols in water

      JOURNAL OF PHYSICAL CHEMISTRY B
    73. Bhide, SY; Yashonath, S
      Types of dependence of self-diffusivity on sorbate concentration in parameter space: A two-dimensional lattice gas study

      JOURNAL OF PHYSICAL CHEMISTRY B
    74. Jin, RY; Song, KY; Hase, WL
      Molecular dynamics simulations of the structures of alkane/hydroxylated alpha-Al2O3(0001) interfaces

      JOURNAL OF PHYSICAL CHEMISTRY B
    75. Geerlings, JD; Varma, CAGO; van Hemert, MC
      Molecular dynamics studies of a dipole in liquid dioxanes

      JOURNAL OF PHYSICAL CHEMISTRY B
    76. Kim, HS
      A Monte Carlo simulation study of solvent effect on Ba2+ to Sr2+ ion mutation

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    77. Zielkiewicz, J
      Preferential solvation of N-methylformamide, N,N-dimethylformamide and N-methylacetamide by water and alcohols in the binary and ternary mixtures

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    78. Kobychev, VB; Vitkovskaya, NM; Larionova, EY; Klyba, NS; Trofimov, BA
      Multiple bond migration with participation of a protophilic agent 4. Double bond migration in 3-methylthioprop-1-ene and 3-methoxyprop-1-ene: a comparative study

      RUSSIAN CHEMICAL BULLETIN
    79. Petrenko, VE; Dubova, ML; Kessler, YM; Perova, MY
      A simple method for evaluation of the self-consistency of the radial distribution functions and the orientation of water molecules in the first coordination sphere from the results of molecular dynamics calculations

      RUSSIAN CHEMICAL BULLETIN
    80. Marhofer, RJ; Kast, KM; Schilling, B; Bar, HJ; Kast, SM; Brickmann, J
      Molecular dynamics simulations of tertiary systems of cellohexaose/aliphatic N-oxide/water

      MACROMOLECULAR CHEMISTRY AND PHYSICS
    81. Czaplewski, C; Rodziewicz-Motowidlo, S; Liwo, A; Ripoll, DR; Wawak, RJ; Scheraga, HA
      Molecular simulation study of cooperativity in hydrophobic association

      PROTEIN SCIENCE
    82. Finney, JL; Bowron, DT; Soper, AK
      The structure of aqueous solutions of tertiary butanol

      JOURNAL OF PHYSICS-CONDENSED MATTER
    83. Smith, PE; Tanner, JJ
      Conformations of nicotinamide adenine dinucleotide (NAD(+)) in various environments

      JOURNAL OF MOLECULAR RECOGNITION
    84. Gavezzotti, A
      A molecular dynamics study of the structure and evolution of the 4,4 '-bis(diphenylhydroxymethyl)biphenyl/acetone host-guest system

      CHEMISTRY-A EUROPEAN JOURNAL
    85. Shkrabo, DM
      Vibrations of carbon monoxide-ethylene alternating copolymer in crystals: theoretical study

      VIBRATIONAL SPECTROSCOPY
    86. Ishitobi, M
      Introduction to molecular dynamics simulation

      JOURNAL OF JAPANESE SOCIETY OF TRIBOLOGISTS
    87. Bandyopadhyay, S; Tarek, M; Lynch, ML; Klein, ML
      Molecular dynamics study of the poly(oxyethylene) surfactant C12E2 and water

      LANGMUIR
    88. Allen, R; Bandyopadhyay, S; Klein, ML
      C12E2 reverse micelle: A molecular dynamics study

      LANGMUIR
    89. Chialvo, AA; Yezdimer, E; Driesner, T; Cummings, PT; Simonson, JM
      The structure of water from 25 degrees C to 457 degrees C: comparison between neutron scattering and molecular simulation

      CHEMICAL PHYSICS
    90. Kim, HS
      Solvent effect on Sr2+ to Ca2+ ion mutation: Monte Carlo simulation study

      CHEMICAL PHYSICS
    91. Kim, HS
      Monte Carlo simulation study of solvent effect on Na+ to Li+ ion mutation

      CHEMICAL PHYSICS
    92. Kim, HS
      Solvent effect on Rb+ to K+ ion mutation: Monte Carlo simulation study

      BULLETIN OF THE KOREAN CHEMICAL SOCIETY
    93. Moon, SD; Moon, BK
      Gibbs ensemble Monte Carlo simulation for vapor-liquid equilibrium of binary mixtures CO2/C3H8, CO2/CH3OCH3, and CO2/CH3COCH3

      BULLETIN OF THE KOREAN CHEMICAL SOCIETY
    94. Skowronek, M; Roterman, I; Konieczny, L; Stopa, B; Rybarska, J; Piekarska, B
      Why do Congo Red, Evans Blue, and Trypan Blue differ in their complexationproperties?

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    95. Foloppe, N; MacKerell, AD
      All-atom empirical force field for nucleic acids: I. Parameter optimization based on small molecule and condensed phase macromolecular target data

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    96. Sauer, J; Sierka, M
      Combining quantum mechanics and interatomic potential functions in ab initio studies of extended systems

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    97. Bako, I; Jedlovszky, P; Palinkas, G
      Molecular clusters in liquid methanol: a Reverse Monte Carlo study

      JOURNAL OF MOLECULAR LIQUIDS
    98. Nezbeda, I
      On the role of short- and long-range forces in aqueous systems

      JOURNAL OF MOLECULAR LIQUIDS
    99. Lin, JH; Baumgartner, A
      Adsorption of melittin to a lipid bilayer : A molecular dynamics study

      JOURNAL OF MOLECULAR LIQUIDS
    100. Stare, J; Mavri, J; Ambrozic, G; Hadzi, D
      Strong intramolecular hydrogen bonds. Part I. Vibrational frequencies of the OH group in some picolinic acid N-oxides predicted from DFT calculated potentials and located in the infrared spectra

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM


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Documento generato il 31/10/20 alle ore 22:43:58