Catalogo Articoli (Spogli Riviste)

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La ricerca find articoli where soggetti phrase all words 'Monte Carlo simulations' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 1815 riferimenti
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    1. Jiang, CZ; Morin, P; Rosenberg, N
      A new type of scanning electron microscope using the coaxial backscatteredelectrons

      MICRON
    2. Kurt, N; Haliloglu, T
      Distribution of cooperative interactions in barnase at different time windows by coarse-grained simulations

      POLYMER
    3. Maisels, A; Kruis, FE; Fissan, H
      Mixing selectivity in bicomponent, bipolar aggregation

      JOURNAL OF AEROSOL SCIENCE
    4. Fasolka, MJ; Mayes, AM
      Block copolymer thin films: Physics and applications

      ANNUAL REVIEW OF MATERIALS RESEARCH
    5. Sherman, DM
      Quantum chemistry and classical simulations of metal complexes in aqueous solutions

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    6. Martinez-Abrain, A; Oro, D; Jimenez, J
      The dynamics of a colonization event in the European Shag: The roles of immigration and demographic stochasticity

      WATERBIRDS
    7. Porion, P; Al Mukhtar, M; Meyer, S; Faugere, AM; van der Maarel, JRC; Delville, A
      Nematic ordering of suspensions of charged anisotropic colloids detected by Na-23 nuclear magnetic resonance

      JOURNAL OF PHYSICAL CHEMISTRY B
    8. Zhou, RH; Friesner, RA; Ghosh, A; Rizzo, RC; Jorgensen, WL; Levy, RM
      New linear interaction method for binding affinity calculations using a continuum solvent model

      JOURNAL OF PHYSICAL CHEMISTRY B
    9. Makrodimitris, K; Papadopoulos, GK; Theodorou, DN
      Prediction of permeation properties of CO2 and N-2 through silicalite via molecular simulations

      JOURNAL OF PHYSICAL CHEMISTRY B
    10. Buttefey, S; Boutin, A; Mellot-Draznieks, C; Fuchs, AH
      A simple model for predicting the Na+ distribution in anhydrous NaY and NaX zeolites

      JOURNAL OF PHYSICAL CHEMISTRY B
    11. Fuchs, AH; Cheetham, AK
      Adsorption of guest molecules in zeolitic materials: Computational aspects

      JOURNAL OF PHYSICAL CHEMISTRY B
    12. Kaminski, GA; Friesner, RA; Tirado-Rives, J; Jorgensen, WL
      Evaluation and reparametrization of the OPLS-AA force field for proteins via comparison with accurate quantum chemical calculations on peptides

      JOURNAL OF PHYSICAL CHEMISTRY B
    13. Rabani, E; Reichman, DR
      A short-time quantum mechanical expansion approach to vibrational relaxation

      JOURNAL OF PHYSICAL CHEMISTRY B
    14. 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
    15. Yang, JH; Clark, LA; Ray, GJ; Kim, YJ; Du, H; Snurr, RQ
      Siting of mixtures in mordenite zeolites: F-19 and Xe-129 NMR and molecular simulation

      JOURNAL OF PHYSICAL CHEMISTRY B
    16. Lynch, ML; Wireko, F; Tarek, M; Klein, M
      Intermolecular interactions and the structure of fatty acid-soap crystals

      JOURNAL OF PHYSICAL CHEMISTRY B
    17. Calvo, F
      Thermal stability of the solidlike and liquidlike phases of (C-60)(n) clusters

      JOURNAL OF PHYSICAL CHEMISTRY B
    18. Binder, K; Muller, M; Albano, EV
      Symmetric binary polymer blends confined in thin films between competing walls: Interplay between finite size and wetting behavior

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    19. Eaton, AC; Goodyear, G; Haymet, ADJ
      Electrolytes at charged interfaces: Ion-ion-interface three-body correlation functions

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    20. Lachet, V; Buttefey, S; Boutin, A; Fuchs, AH
      Molecular simulation of adsorption equilibria of xylene isomer mixtures infaujasite zeolites. A study of the cation exchange effect on adsorption selectivity

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    21. Berardi, R; Ricci, M; Zannoni, C
      Ferroelectric nematic and smectic liquid crystals from tapered molecules

      CHEMPHYSCHEM
    22. Moreira, AG; Netz, RR
      Phase behavior of three-component ionic fluids

      EUROPEAN PHYSICAL JOURNAL D
    23. Tafazzoli, M; Jalili, S
      Study of association of 2-methoxyethanol in the aqueous phase

      THEORETICAL CHEMISTRY ACCOUNTS
    24. Gilis, D; Rooman, M
      Ab initio structure predictions using a hierarchical approach applied to 434 cro and the Drosophila homeodomain

      THEORETICAL CHEMISTRY ACCOUNTS
    25. de Oliveira, PMC; de Oliveira, SM; Radomski, JP
      Simulating the mitochondrial DNA inheritance

      THEORY IN BIOSCIENCES
    26. de Oliveira, PM
      Why do evolutionary systems stick to the edge of chaos

      THEORY IN BIOSCIENCES
    27. Jobic, H; Bee, M; Methivier, A; Combet, J
      Influence of the cation composition on the dynamics of xylenes in X-type zeolites

      MICROPOROUS AND MESOPOROUS MATERIALS
    28. Springholz, G; Pinczolits, M; Holy, V; Zerlauth, S; Vavra, I; Bauer, G
      Vertical and lateral ordering in self-organized quantum dot superlattices

      PHYSICA E
    29. Johannessen, T; Larsen, JH; Chorkendorff, I; Livbjerg, H; Topsoe, H
      Catalyst dynamics: consequences for classical kinetic descriptions of reactors

      CHEMICAL ENGINEERING JOURNAL
    30. Bustos, V; Unac, RO; Zgrablich, G
      Toward the study of catalytic reactions under industrial conditions: a contaminated CO oxidation model

      JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
    31. Mobius, A; Thomas, P; Talamantes, J; Adkins, CJ
      Specific heat of the Coulomb glass

      PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICSELECTRONIC OPTICAL AND MAGNETIC PROPERTIES
    32. Blackstock, JJ; Ackland, GJ
      Phase transitions of copper precipitates in Fe-Cu alloys

      PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS ANDMECHANICAL PROPERTIES
    33. Rajagopalan, R
      Simulations of self-assembling systems

      CURRENT OPINION IN COLLOID & INTERFACE SCIENCE
    34. Rigby, D; Eichinger, BE
      Polymer modeling

      CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE
    35. Smit, B; Krishna, R
      Monte Carlo simulations in zeolites

      CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE
    36. Netz, RR
      Electrostatistics of counter-ions at and between planar charged walls: From Poisson-Boltzmann to the strong-coupling theory

      EUROPEAN PHYSICAL JOURNAL E
    37. Tsori, Y; Andelman, D
      Diblock copolymer thin films: Parallel and perpendicular lamellar phases in the weak segregation limit

      EUROPEAN PHYSICAL JOURNAL E
    38. Liu, C
      A comparison of five distance-based methods for spatial pattern analysis

      JOURNAL OF VEGETATION SCIENCE
    39. Jonsson, F; Bois, F; Johanson, G
      Physiologically based pharmacokinetic modeling of inhalation exposure of humans to dichloromethane during moderate to heavy exercise

      TOXICOLOGICAL SCIENCES
    40. Sheng, XQ; Yu, YX; Chan, CH; Yung, EKN
      Monte Carlo simulations of microstrip lines with random substrate impurity

      INTERNATIONAL JOURNAL OF RF AND MICROWAVE COMPUTER-AIDED ENGINEERING
    41. Yang, TX; Tsushima, S; Suzuki, A
      Quantum mechanical and molecular dynamical simulations on thorium(IV) hydrates in aqueous solution

      JOURNAL OF PHYSICAL CHEMISTRY A
    42. Tang, YW; Szalai, I; Chan, KY
      Diffusivity and conductivity of a solvent primitive model electrolyte in ananopore by equilibrium and nonequilibrium molecular dynamics simulations

      JOURNAL OF PHYSICAL CHEMISTRY A
    43. Yague, JI; Mohammed, AM; Loeffler, H; Rode, BM
      Classical and mixed quantum mechanical/molecular mechanical simulation of hydrated manganous ion

      JOURNAL OF PHYSICAL CHEMISTRY A
    44. Mantz, YA; Geiger, FM; Molina, LT; Trout, BL
      First-principles theoretical study of molecular HCl adsorption on a hexagonal ice (0001) surface

      JOURNAL OF PHYSICAL CHEMISTRY A
    45. Talsma, A; Chance, B; Graaff, R
      Corrections for inhomogeneities in biological tissue caused by blood vessels

      JOURNAL OF THE OPTICAL SOCIETY OF AMERICA A-OPTICS IMAGE SCIENCE AND VISION
    46. Roux, L; Mareschal, P; Vukadinovic, N; Thibaud, JB; Greffet, JJ
      Scattering by a slab containing randomly located cylinders: comparison between radiative transfer and electromagnetic simulation

      JOURNAL OF THE OPTICAL SOCIETY OF AMERICA A-OPTICS IMAGE SCIENCE AND VISION
    47. Torrungrueng, D; Johnson, JT
      Numerical studies of backscattering enhancement of electromagnetic waves from two-dimensional random rough surfaces with the forward-backward/novel spectral acceleration method

      JOURNAL OF THE OPTICAL SOCIETY OF AMERICA A-OPTICS IMAGE SCIENCE AND VISION
    48. Soriano, G; Saillard, M
      Scattering of electromagnetic waves from two-dimensional rough surfaces with an impedance approximation

      JOURNAL OF THE OPTICAL SOCIETY OF AMERICA A-OPTICS IMAGE SCIENCE AND VISION
    49. Wang, FG; Landau, DP
      Determining the density of states for classical statistical models: A random walk algorithm to produce a flat histogram - art. no. 056101

      PHYSICAL REVIEW E
    50. Lansac, Y; Glaser, MA; Clark, NA
      Microscopic structure and dynamics of a partial bilayer smectic liquid crystal - art. no. 051703

      PHYSICAL REVIEW E
    51. 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
    52. Nguyen, TT; Shklovskii, BI
      Adsorption of charged particles on an oppositely charged surface: Oscillating inversion of charge - art. no. 041407

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

      PHYSICAL REVIEW E
    54. Zhou, SQ; Zhang, XQ
      Microscopic approach for the site distribution and thermodynamic properties of a single-component polymer subjected to an external field - art. no. 011112

      PHYSICAL REVIEW E
    55. Ravikovitch, PI; Vishnyakov, A; Neimark, AV
      Density functional theories and molecular simulations of adsorption and phase transitions in nanopores - art. no. 011602

      PHYSICAL REVIEW E
    56. McBride, C; Vega, C; MacDowell, LG
      Isotropic-nematic phase transition: Influence of intramolecular flexibility using a fused hard sphere model - art. no. 011703

      PHYSICAL REVIEW E
    57. Kashcheyevs, V; Kuzovkov, VN
      Global oscillation mechanism in the stochastic Lotka model - art. no. 061107

      PHYSICAL REVIEW E
    58. Chekmarev, DS; Oxtoby, DW; Rice, SA
      Melting of a quasi-two-dimensional metallic system - art. no. 051502

      PHYSICAL REVIEW E
    59. Orkoulas, G; Fisher, ME; Panagiotopoulos, AZ
      Precise simulation of criticality in asymmetric fluids - art. no. 051507

      PHYSICAL REVIEW E
    60. Terao, T; Nakayama, T
      Charge inversion of colloidal particles in an aqueous solution: Screening by multivalent ions - art. no. 041401

      PHYSICAL REVIEW E
    61. Barsky, S; Robbins, MO
      Molecular dynamics study of slip at the interface between immiscible polymers - art. no. 021801

      PHYSICAL REVIEW E
    62. Calvo, F; Doye, JPK
      Entropic tempering: A method for overcoming quasiergodicity in simulation - art. no. 010902

      PHYSICAL REVIEW E
    63. Bonneau, R; Baker, D
      Ab initio protein structure prediction: Progress and prospects

      ANNUAL REVIEW OF BIOPHYSICS AND BIOMOLECULAR STRUCTURE
    64. 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
    65. Benedetti-Cecchi, L
      Beyond Baci: Optimization of environmental sampling designs through monitoring and simulation

      ECOLOGICAL APPLICATIONS
    66. Yamanaka, N; Kino, Y
      Time-dependent coupled-channel calculations of positronium-formation crosssections in positron-hydrogen collisions - art. no. 042715

      PHYSICAL REVIEW A
    67. Hu, B; Jie, QL; Li, BW; Wang, SJ
      General initial value form of the semiclassical propagator - art. no. 044102

      PHYSICAL REVIEW A
    68. Koch, AL
      Can synchronous cultures of bacteria be manufactured?

      CRITICAL REVIEWS IN MICROBIOLOGY
    69. Mayeed, MS; Kato, T
      Density variation in the ultrathin liquid perfluoropolyether films on solid surfaces

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

      TOPICS IN CATALYSIS
    71. Mark, JE
      Some simulations on elastomers and rubberlike elasticity

      MACROMOLECULAR SYMPOSIA
    72. Holyst, R; Oswald, P
      Liquid-crystalline order in polymer systems: Basic models

      MACROMOLECULAR THEORY AND SIMULATIONS
    73. Caulwels, P; Masschaele, B; Mondelaers, W; Baechler, S; Jolie, J; Materna, T
      The development of a high-power bremsstrahlung radiator for the productionof monochromatic X-rays

      RADIATION PHYSICS AND CHEMISTRY
    74. Baas, HW; Bode, P; Blaauw, M
      Ge detector efficiency calculations for determination of three-dimensionalradioactivity distributions

      RADIATION PHYSICS AND CHEMISTRY
    75. Zannoni, C
      Molecular design and computer simulations of novel mesophases

      JOURNAL OF MATERIALS CHEMISTRY
    76. Saillard, M; Sentenac, A
      Rigorous solutions for electromagnetic scattering from rough surfaces

      WAVES IN RANDOM MEDIA
    77. Warnick, KF; Chew, WC
      Numerical simulation methods for rough surface scattering

      WAVES IN RANDOM MEDIA
    78. Herrero, CP
      The isotopic mass and lattice parameter of diamond; a path-integral simulation

      JOURNAL OF PHYSICS-CONDENSED MATTER
    79. Dillon, AC; Heben, MJ
      Hydrogen storage using carbon adsorbents: past, present and future

      APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
    80. Meregalli, V; Parrinello, M
      Review of theoretical calculations of hydrogen storage in carbon-based materials

      APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
    81. Brennan, JK; Bandosz, TJ; Thomson, KT; Gubbins, KE
      Water in porous carbons

      COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
    82. Terao, T; Nakayama, T
      Interparticle force between like-charged colloidal systems: a numerical study

      COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
    83. Abraham, T; Giasson, S
      Interactions of partially screened polyelectrolyte layers with oppositely charged surfactant in confined environment

      COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
    84. Zukovic, M; Idogaki, T; Takeda, K
      Effect of biquadratic exchange on phase transitions of a planar classical Heisenberg ferromagnet

      PHYSICA B
    85. Kopp-Schneider, A
      Using a stochastic model to analyze the sequence of phenotypic changes in rat liver focal lesions

      MATHEMATICAL AND COMPUTER MODELLING
    86. Barrowes, BE; Teixeira, FL; Kong, JA
      Fast algorithm for matrix-vector multiply of asymmetric multilevel block-Toeplitz matrices in 3-D scattering

      MICROWAVE AND OPTICAL TECHNOLOGY LETTERS
    87. Johnson, JT
      A study of the four-path model for scattering from an object above a half space

      MICROWAVE AND OPTICAL TECHNOLOGY LETTERS
    88. Boutin, A; Buttefey, S; Fuchs, AH; Cheetham, AK
      Molecular simulation of adsorption of guest molecules in zeolitic materials: A comparative study of intermolecular potentials

      MOLECULAR SIMULATION
    89. Samios, S; Papadopoulos, GK; Steriotis, T; Stubos, AK
      Simulation study of sorption of CO2 and N-2 with application to the characterization of carbon adsorbents

      MOLECULAR SIMULATION
    90. Goujon, F; Malfreyt, P; Boutin, A; Fuchs, AH
      Vapour-liquid phase equilibria of n-alkanes by direct Monte Carlo simulations

      MOLECULAR SIMULATION
    91. Muller, EA; Gubbins, KE
      Molecular-based equations of state for associating fluids: A review of SAFT and related approaches

      INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
    92. Verkhivker, GM; Bouzida, D; Gehlhaar, DK; Rejto, PA; Schaffer, L; Arthurs, S; Colson, AB; Freer, ST; Larson, V; Luty, BA; Marrone, T; Rose, PW
      Hierarchy of simulation models in predicting molecular recognition mechanisms from the binding energy landscapes: Structural analysis of the peptide complexes with SH2 domains

      PROTEINS-STRUCTURE FUNCTION AND GENETICS
    93. Forcellino, F; Derreumaux, P
      Computer simulations aimed at structure prediction of supersecondary motifs in proteins

      PROTEINS-STRUCTURE FUNCTION AND GENETICS
    94. Smith, AV; Hall, CK
      alpha-helix formation: Discontinuous molecular dynamics on an intermediate-resolution protein model

      PROTEINS-STRUCTURE FUNCTION AND GENETICS
    95. Smith, AV; Hall, CK
      Assembly of a tetrameric alpha-helical bundle: Computer simulations on an intermediate-resolution protein model

      PROTEINS-STRUCTURE FUNCTION AND GENETICS
    96. Zhdanov, P; Hook, F; Kasemo, B
      Simulation of two-dimensional streptavidin crystallization

      PROTEINS-STRUCTURE FUNCTION AND GENETICS
    97. Gibbs, N; Clarke, AR; Sessions, RB
      Ab initio protein structure prediction using physicochemical potentials and a simplified off-lattice model

      PROTEINS-STRUCTURE FUNCTION AND GENETICS
    98. Zhdanov, VP; Kasemo, B
      Folding of bundles of alpha-helices in solution, membranes, and adsorbed overlayers

      PROTEINS-STRUCTURE FUNCTION AND GENETICS
    99. Skolnick, J; Kihara, D
      Defrosting the frozen approximation: PROSPECTOR - A new approach to threading

      PROTEINS-STRUCTURE FUNCTION AND GENETICS
    100. Gilis, D; Rooman, M
      Identification and ab initio simulations of early folding unit in proteins

      PROTEINS-STRUCTURE FUNCTION AND GENETICS


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Documento generato il 13/08/20 alle ore 02:35:02