Catalogo Articoli (Spogli Riviste)

HELP
ATTENZIONE: attualmente gli articoli Current Contents (fonte ISI) a partire dall'anno 2002 sono consultabili sulla Risorsa On-Line

Le informazioni sugli articoli di fonte ISI sono coperte da copyright

La ricerca find articoli where soggetti phrase all words 'MOLECULAR SIMULATION' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 2207 riferimenti
Si mostrano 100 riferimenti a partire da 1
Selezionare un intervallo

Per ulteriori informazioni selezionare i riferimenti di interesse.

    1. Cortright, RD; Dumesic, JA
      Kinetics of heterogeneous catalytic reactions: Analysis of reaction schemes

      ADVANCES IN CATALYSIS, VOL 46
    2. Ohvo-Rekila, H; Ramstedt, B; Leppimaki, P; Slotte, JP
      Cholesterol interactions with phospholipids in membranes

      PROGRESS IN LIPID RESEARCH
    3. Yarovsky, I; Evans, E
      Computer simulation of structure and properties of crosslinked polymers: application to epoxy resins

      POLYMER
    4. Okada, O; Furuya, H; Kanaya, T
      Molecular dynamics simulation of cis-1,4-polybutadiene. 2. Chain motion and origin of the fast process

      POLYMER
    5. Patnaik, SS; Pachter, R
      A molecular simulations study of the miscibility in binary mixtures of polymers and low molecular weight molecules

      POLYMER
    6. Grigoras, S; Gusev, AA; Santos, S; Suter, UW
      Evaluation of the elastic constants of nanoparticles from atomistic simulations

      POLYMER
    7. Jin, WZ; Boyd, RH
      Time evolution of dynamic heterogeneity in a polymeric glass: a molecular dynamics simulation study

      POLYMER
    8. Faller, R; Muller-Plathe, F
      Modeling of poly(isoprene) melts on different scales

      POLYMER
    9. Ettrich, R; Melichercik, M; Teisinger, J; Ettrichova, O; Krumscheid, R; Hofbauerova, K; Kvasnicka, P; Schoner, W; Amler, E
      Three-dimensional structure of the large cytoplasmic H-4-H-5 loop of Na+/K+-ATPase deduced by restraint-based comparative modeling shows only one ATPbinding site

      JOURNAL OF MOLECULAR MODELING
    10. Sherman, DM
      Quantum chemistry and classical simulations of metal complexes in aqueous solutions

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    11. Krishnamoorthy, I; Krishnamoorthy, G
      Probing the link between proton transport and water content in lipid membranes

      JOURNAL OF PHYSICAL CHEMISTRY B
    12. Hasegawa, T; Nishijo, J; Imae, T; Huo, Q; Leblanc, RM
      Selective observation of boundary water near a solid/water interface by variable-angle polarization specific attenuated total reflection infrared spectroscopy and principal-component analysis

      JOURNAL OF PHYSICAL CHEMISTRY B
    13. Clancy, TC; Jang, JH; Dhinojwala, A; Mattice, WL
      Orientation of phenyl rings and methylene bisectors at the free surface ofatactic polystyrene

      JOURNAL OF PHYSICAL CHEMISTRY B
    14. Mizutani, Y; Kitagawa, T
      Ultrafast structural relaxation of myoglobin following photodissociation of carbon monoxide probed by time-resolved resonance Raman spectroscopy

      JOURNAL OF PHYSICAL CHEMISTRY B
    15. Branca, C; Magazu, S; Maisano, G; Migliardo, F; Migliardo, P; Romeo, G
      alpha,alpha-trehalose/water solutions. 5. Hydration and viscosity in dilute and semidilute disaccharide solutions

      JOURNAL OF PHYSICAL CHEMISTRY B
    16. Bonifacio, RP; Padua, AAH; Gomes, MFC
      Perfluoroalkanes in water: Experimental Henry's law coefficients for hexafluoroethane and computer simulations for tetrafluoromethane and hexafluoroethane

      JOURNAL OF PHYSICAL CHEMISTRY B
    17. Lefohn, AE; Ovchinnikov, M; Voth, GA
      A multistate empirical valence bond approach to a polarizable and flexiblewater model

      JOURNAL OF PHYSICAL CHEMISTRY B
    18. Chen, B; Potoff, JJ; Siepmann, JI
      Monte Carlo calculations for alcohols and their mixtures with alkanes. Transferable potentials for phase equilibria. 5. United-atom description of primary, secondary, and tertiary alcohols

      JOURNAL OF PHYSICAL CHEMISTRY B
    19. Arya, G; Maginn, EJ; Chang, HC
      Effect of the surface energy barrier on sorbate diffusion in AlPO4-5

      JOURNAL OF PHYSICAL CHEMISTRY B
    20. Vikhrenko, VS; Schwarzer, D; Schroeder, J
      Microscopic description of vibrational energy relaxation in supercritical fluids: On the dominance of binary solute-solvent contributions

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    21. Wright, K; Cygan, RT; Slater, B
      Structure of the (10(1)over-bar4) surfaces of calcite, dolomite and magnesite under wet and dry conditions

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    22. Cao, DP; Wang, WC
      Grand canonical Monte Carlo simulation of methane adsorbed in layered pillared pores

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    23. de Leeuw, NH; Parker, SC
      Surface-water interactions in the dolomite problem

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    24. Svedung, H; Krems, R; Markovic, N; Nordholm, S
      Pair-potential model for simulation of collisional energy transfer: quantum effects and hardness dependence

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    25. Kab, G; Vikhrenko, VS
      Vibrational cooling of a highly excited anharmonic oscillator: Evidence for strong vibration-rotation coupling during relaxation

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    26. Ermoshin, VA; Engel, V
      Femtosecond pump-probe fluorescence signals from classical trajectories: comparison with wave-packet calculations

      EUROPEAN PHYSICAL JOURNAL D
    27. van Gunsteren, WF; Burgi, P; Peter, C; Daura, X
      The key to solving the protein-folding problem lies in an accurate description of the denatured state

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    28. Iovino, M; Falconi, M; Marcellini, A; Desideri, A
      Molecular dynamics simulation of the antimicrobial salivary peptide histatin-5 in water and in trifluoroethanol: a microscopic description of the water destructuring effect

      JOURNAL OF PEPTIDE RESEARCH
    29. Lung, FDT; Lang, YQ; King, CR; Varady, J; Wu, XW; Wang, S; Roller, PP
      Functional preference of the constituent amino acid residues in a phage-library-based nonphosphorylated inhibitor of the Grb2-SH2 domain

      JOURNAL OF PEPTIDE RESEARCH
    30. Kissel, R; Urbassek, HM
      Sputtering of a Au surface covered with large spherical clusters

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    31. Carles, S; Desfrancois, C; Schermann, JP; Berges, J; Houee-Levin, C
      Rydberg electron-transfer spectroscopy and ab initio studies of dimethylsulfoxide-water neutral and anion dimers

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    32. Nagumo, R; Takaba, H; Suzuki, S; Nakao, S
      Estimation of inorganic gas permeability through an MFI-type silicalite membrane by a molecular simulation technique combined with permeation theory

      MICROPOROUS AND MESOPOROUS MATERIALS
    33. ten Bosch, A
      Transport in nanopores

      SEPARATION AND PURIFICATION TECHNOLOGY
    34. Gellman, AJ
      The transition state in catalytic surface chemistry

      CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE
    35. Hongo, K; Mizuseki, H; Kawazoe, Y
      A Monte Carlo simulation on the process of cluster deposition

      MATERIALS TRANSACTIONS
    36. Limoge, Y
      Numerical simulations studies of glasses

      COMPTES RENDUS DE L ACADEMIE DES SCIENCES SERIE IV PHYSIQUE ASTROPHYSIQUE
    37. Zakharov, AV; Dong, RY
      The flexoelectric effect in nematic liquid crystals: A statistical-mechanical approach

      EUROPEAN PHYSICAL JOURNAL E
    38. Polson, JM; Vattulainen, I; Zhu, H; Zuckermann, H
      Simulation study of lateral diffusion in lipid-sterol bilayer mixtures

      EUROPEAN PHYSICAL JOURNAL E
    39. Zakharov, AV; Maliniak, A
      Theoretical investigations of rotational phenomena and dielectric properties in a nematic liquid crystal

      EUROPEAN PHYSICAL JOURNAL E
    40. Csajka, FS; Netz, RR; Seidel, C; Joanny, JF
      Collapse of polyelectrolyte brushes: Scaling theory and simulations

      EUROPEAN PHYSICAL JOURNAL E
    41. 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
    42. Locci, E; Dehouck, Y; Casu, M; Saba, G; Lai, A; Luhmer, M; Reisse, J; Bartik, K
      Probing proteins in solution by Xe-129 NMR spectroscopy

      JOURNAL OF MAGNETIC RESONANCE
    43. Masuda, Y
      Solvent effect on rotational relaxation time of ammonium ion

      JOURNAL OF PHYSICAL CHEMISTRY A
    44. Siavosh-Haghighi, A; Adams, JE
      Rotational relaxation in a nondipolar supercritical fluid: Toluene in CO2

      JOURNAL OF PHYSICAL CHEMISTRY A
    45. Pavel, D; Ball, J; Bhattacharya, S; Shanks, R; Hurduc, N; Catanescu, O
      Molecular simulation and experimental characterisation of monotropic and enantiotropic polymers containing azobenzene and diphenyl mesogens

      COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE
    46. Abu-Sharkh, BF
      Glass transition temperature of poly(vinylchloride) from molecular dynamics simulation: explicit atom model versus rigid CH2 and CHCl groups model

      COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE
    47. Nick, B; Suter, UW
      Solubility of water in polymers - atomistic simulations

      COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE
    48. Dittrich, P; Ziegler, J; Banzhaf, W
      Artificial chemistries - A review

      ARTIFICIAL LIFE
    49. Silbert, LE; Ertas, D; Grest, GS; Halsey, TC; Levine, D; Plimpton, SJ
      Granular flow down an inclined plane: Bagnold scaling and rheology - art. no. 051302

      PHYSICAL REVIEW E
    50. Ahlrichs, P; Everaers, R; Dunweg, B
      Screening of hydrodynamic interactions in semidilute polymer solutions: A computer simulation study - art. no. 040501

      PHYSICAL REVIEW E
    51. Zakharov, AV; Dong, RY
      Dielectric and elastic properties of liquid crystals - art. no. 031701

      PHYSICAL REVIEW E
    52. Jensen, MO; Mouritsen, OG; Peters, GH
      Dipolar and chain-linking effects on the rheology of grafted chains in a nanopore under shear at different grafting densities - art. no. 011507

      PHYSICAL REVIEW E
    53. Miura, T; Kishi, R; Mikami, M; Tanabe, Y
      Effect of rigidity on the crystallization processes of short polymer melts- art. no. 061807

      PHYSICAL REVIEW E
    54. Dijkstra, M; van Roij, R; Evans, R
      Wetting and capillary nematization of a hard-rod fluid: A simulation study- art. no. 051703

      PHYSICAL REVIEW E
    55. Andrienko, D; Germano, G; Allen, MP
      Computer simulation of topological defects around a colloidal particle or droplet dispersed in a nematic host - art. no. 041701

      PHYSICAL REVIEW E
    56. Morozov, IV; Norman, GE; Valuev, AA
      Stochastic properties of strongly coupled plasmas - art. no. 036405

      PHYSICAL REVIEW E
    57. Bunker, A; Dunweg, B
      Parallel excluded volume tempering for polymer melts - art. no. 016701

      PHYSICAL REVIEW E
    58. Moret, MA; Pascutti, PG; Mundim, KC; Bisch, PM; Nogueira, E
      Multifractality, Levinthal paradox, and energy hypersurface - art. no. 020901

      PHYSICAL REVIEW E
    59. McDonald, AJ; Allen, MP; Schmid, F
      Surface tension of the isotropic-nematic interface - art. no. 010701

      PHYSICAL REVIEW E
    60. Wang, W; Donini, O; Reyes, CM; Kollman, PA
      Biomolecular simulations: Recent developments in force fields, simulationsof enzyme catalysis, protein-ligand, protein-protein, and protein-nucleic acid noncovalent interactions

      ANNUAL REVIEW OF BIOPHYSICS AND BIOMOLECULAR STRUCTURE
    61. Choi, SS
      Structural characteristics of phenol formaldehyde novolak resin depending on polycondensation type using molecular simulation

      POLYMERS FOR ADVANCED TECHNOLOGIES
    62. Karolewski, MA
      Tight-binding potentials for sputtering simulations with fcc and bcc metals

      RADIATION EFFECTS AND DEFECTS IN SOLIDS
    63. He, G; Robbins, MO
      Simulations of the kinetic friction due to adsorbed surface layers

      TRIBOLOGY LETTERS
    64. Kao, CL; Carlsson, AF; Madix, RJ
      Molecular ethane adsorption dynamics on oxygen-covered Pt(111)

      TOPICS IN CATALYSIS
    65. Zanuy, D; Aleman, C; Lopez-Carrasquero, F; Baez, ME; Garcia-Alvarez, M; Laso, M; Munoz-Guerra, S
      On the phase B of comb-like poly(alpha-alkyl-beta-L-aspartate)s: A simulation of the solubility of small penetrants

      MACROMOLECULAR CHEMISTRY AND PHYSICS
    66. Cerrada, ML; Benavente, R; Perez, E
      Effect of short glass fiber on structure and mechanical behavior of an ethylene-1-octene copolymer

      MACROMOLECULAR CHEMISTRY AND PHYSICS
    67. Chen, CL; Hua, CY; Wu, CR
      Computer simulation of polymer diffusion under external electric field

      MACROMOLECULAR THEORY AND SIMULATIONS
    68. Viduna, D; Limpouchova, Z; Prochazka, K
      Conformation of chains in cores of block copolymer micelles with solubilized homopolymer: a Monte Carlo study

      MACROMOLECULAR THEORY AND SIMULATIONS
    69. Ye, ZY; Zhang, QY
      Adatom, vacancy and sputtering yields of energetic Pt atoms impacting on Pt(100) by molecular dynamics simulation

      CHINESE PHYSICS
    70. Becker, C; Gspann, J; Kramer, R; Yamaguchi, Y
      Diamond micro- and nanostructuring by accelerated cluster erosion

      CHINESE PHYSICS
    71. Wang, BQ; Cai, J; Liu, HL; Hu, Y
      Monte Carlo simulations of density profiles for hard-sphere chain fluids confined between surfaces

      CHINESE JOURNAL OF CHEMICAL ENGINEERING
    72. Zhou, J; Wang, WC; Zhong, CL
      Molecular dynamics investigation of benzene in supercritical water

      CHINESE JOURNAL OF CHEMICAL ENGINEERING
    73. Zhou, J; Wang, WC
      Molecular simulation of carbon dioxide adsorbed in a slit carbon pore

      CHINESE JOURNAL OF CHEMICAL ENGINEERING
    74. Zhou, GH; Gao, KW; Wang, FR; Qiao, LJ; Chu, WY
      Molecular dynamics simulation of microcrack healing in aluminium

      PROGRESS IN NATURAL SCIENCE
    75. Yang, C; Chen, M; Guo, ZY
      Molecular dynamics simulations on specific heat capacity and glass transition temperature of liquid silver

      CHINESE SCIENCE BULLETIN
    76. Xu, Y; Pan, ZY; Wang, YX
      Molecular-dynamics simulations of low-energy Cu-6 cluster deposition on Cu(001) and Au(001) surfaces

      ACTA PHYSICA SINICA
    77. Kruger, P; Verheyden, S; Declerck, PJ; Engelborghs, Y
      Extending the capabilities of targeted molecular dynamics: Simulation of alarge conformational transition in plasminogen activator inhibitor 1

      PROTEIN SCIENCE
    78. Kahlow, UHM; Schmid, RD; Pleiss, J
      A model of the pressure dependence of the enantio selectivity of Candida rugosa lipase towards (+/-)-menthol

      PROTEIN SCIENCE
    79. Trachenko, KO; Dove, MT; Salje, EKH
      Atomistic modelling of radiation damage in zircon

      JOURNAL OF PHYSICS-CONDENSED MATTER
    80. Genser, O; Hafner, J
      First-principles studies of the stability of Zintl ions in alkali-tin alloys: I. Crystalline intermetallic compounds

      JOURNAL OF PHYSICS-CONDENSED MATTER
    81. Genser, O; Hafner, J
      First-principles studies of the stability of Zintl ions in alkali-tin alloys: II. Liquid alloys

      JOURNAL OF PHYSICS-CONDENSED MATTER
    82. Chelikowsky, JR; Derby, JJ; Godlevsky, VV; Jain, M; Raty, JY
      Ab initio simulations of liquid semiconductors using the pseudopotential-density functional method

      JOURNAL OF PHYSICS-CONDENSED MATTER
    83. Chrzanowska, A; Teixeira, PIC; Ehrentraut, H; Cleaver, DJ
      Ordering of hard particles between hard walls

      JOURNAL OF PHYSICS-CONDENSED MATTER
    84. Winkelmann, J
      The liquid-vapour interface of pure fluids and mixtures: application of computer simulation and density functional theory

      JOURNAL OF PHYSICS-CONDENSED MATTER
    85. Prange, W; Kurbjuhn, T; Tolan, M; Press, W
      The structure of hexane/perfluorohexane thin liquid films

      JOURNAL OF PHYSICS-CONDENSED MATTER
    86. Hoog, C; Landersjo, C; Widmalm, G
      Oligosaccharides display both rigidity and high flexibility in water as determined by C-13 NMR relaxation and H-1,H-1 NOE spectroscopy: Evidence of anti-phi and anti-psi, torsions in the same glycosidic linkage

      CHEMISTRY-A EUROPEAN JOURNAL
    87. Schwarzer, D; Schroeder, J; Schroder, C
      Quantum yields for the photodissociation of iodine in compressed liquids and supercritical fluids

      ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
    88. Matsumiya, M; Takagi, R
      Molecular dynamics study on the adsorption selectivity for negative elements in aluminosilicates

      ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES
    89. Matsumiya, M; Takagi, R
      A molecular dynamics simulation of the electric and thermodynamic properties in molten (Nd-1/3, Na or K)Cl mixtures

      ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES
    90. Matsumiya, M; Takagi, R
      Molecular dynamics simulation of the internal mobilities in molten (Dy-1/3,K)Cl

      ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES
    91. Matsumiya, M; Takagi, R
      Estimation of the enrichment of Cs in molten chloride and fluoride systemsby molecular dynamics simulation

      ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES
    92. Reddy, BSP; Sharma, SK; Lown, JW
      Recent developments in sequence selective minor groove DNA effectors

      CURRENT MEDICINAL CHEMISTRY
    93. Marelius, J; Ljungberg, KB; Aqvist, J
      Sensitivity of an empirical affinity scoring function to changes in receptor-ligand complex conformations

      EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
    94. Yamada, I; Matsuo, J; Toyoda, N; Kirkpatrick, A
      Materials processing by gas cluster ion beams

      MATERIALS SCIENCE & ENGINEERING R-REPORTS
    95. MacElroy, JMD; Pozhar, LA; Suh, SH
      Self-diffusion in a fluid confined within a model nanopore structure

      COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
    96. Gavalda, S; Kaneko, K; Thomson, KT; Gubbins, KE
      Molecular modeling of carbon aerogels

      COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
    97. Brennan, JK; Bandosz, TJ; Thomson, KT; Gubbins, KE
      Water in porous carbons

      COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
    98. Kang, JW; Hwang, HJ
      Molecular dynamics simulations of ionized cluster beam deposition: case ofstudy of aluminum

      COMPUTATIONAL MATERIALS SCIENCE
    99. Li, S; Gao, KW; Qiao, LJ; Zhou, FX; Chu, WY
      Molecular dynamics simulation of microcrack healing in copper

      COMPUTATIONAL MATERIALS SCIENCE
    100. Salgado, J; Grage, SL; Kondejewski, LH; Hodges, RS; McElhaney, RN; Ulrich, AS
      Membrane-bound structure and alignment of the antimicrobial beta-sheet peptide gramicidin S derived from angular and distance constraints by solid state F-19-NMR

      JOURNAL OF BIOMOLECULAR NMR


ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 05/08/20 alle ore 19:28:26