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Publisher: Elsevier

Volume 169, Number 1, 2005

Preface
pp. xi-xii(2)
Authors: Ferrario, M.; Melchionna, S.; Pierleoni, C.

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CCP 2004 Committees
pp. xiii-xiv(2)

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Contents
pp. xv-xxi(7)

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Electron transport and optical properties of carbon nanostructures from first principles
pp. 1-8(8)
Authors: Neaton, J. B.; Khoo, K. H.; Spataru, C. D.; Louie, S. G.

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First principle study of nanodiamond optical and electronic properties
pp. 14-19(6)
Authors: Raty, J. Y.; Galli, G.

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Exact-exchange calculations of the electronic structure of AlN, GaN and InN
pp. 28-31(4)
Authors: Qteish, A.; Al-Sharif, A. I.; Fuchs, M.; Scheffler, M.; Boeck, S.; Neugebauer, J.

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Acetylene on Si(111) from computer simulations
pp. 32-35(4)
Authors: Sbraccia, C.; Pignedoli, C. A.; Catellani, A.; Di Felice, R.; Silvestrelli, P. L.; Toigo, F.; Ancilotto, F.; Bertoni, C. M.

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Dipole moment of water molecules in narrow pores
pp. 36-39(4)
Authors: Dellago, C.; Naor, M. M.

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Crack-tip stress shielding by a hard fiber in b-SiC: an atomistic study
pp. 40-43(4)
Authors: Mattoni, A.; Colombo, L.; Cleri, F.

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Kinetic Monte Carlo simulations of C diffusion on Formula Not Shown b-SiC(111) based on ab initio calculations
pp. 50-53(4)
Authors: Righi, M. C.; Pignedoli, C. A.; Di Felice, R.; Bertoni, C. M.; Catellani, A.

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Simulation of water vapor clusters in equilibrium with liquid water
pp. 54-56(3)
Authors: Johansson, E.; Bolton, K.; Ahlstrom, P.

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Density-functional investigation of alloyed metallic nanowires
pp. 57-59(3)
Authors: Schreiber, M.; Gemming, S.

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Umbrella sampling in non-equilibrium computer simulations
pp. 64-68(5)
Authors: Blaak, R.; Lowen, H.

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A dielectric continuum model of solvation for complex solutes
pp. 69-74(6)
Authors: Levy, N.; Borgis, D.; Marchi, M.

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Entangled polymer systems
pp. 75-81(7)
Authors: Kremer, K.; Sukumaran, S. K.; Everaers, R.; Grest, G. S.

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Hierarchical modeling of amorphous polymers
pp. 82-88(7)
Author: Theodorou, D. N.

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Ultrafast excited-state charge transfer at a conical intersection: effects of an environment
pp. 95-98(4)
Authors: Burghardt, I.; Cederbaum, L. S.; Hynes, J. T.

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Fluctuations and defects in lamellar stacks of amphiphilic bilayers
pp. 99-103(5)
Authors: Loison, C.; Mareschal, M.; Schmid, F.

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A smoothed profile method for simulating charged colloidal dispersions
pp. 104-106(3)
Authors: Kim, K.; Nakayama, Y.; Yamamoto, R.

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Conformational transitions of heteropolymers
pp. 111-113(3)
Authors: Bachmann, M.; Janke, W.

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Statistics of lattice animals
pp. 114-116(3)
Authors: Hsu, H. P.; Nadler, W.; Grassberger, P.

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Nucleation in suspensions of anisotropic colloids
pp. 117-121(5)
Authors: Schilling, T.; Frenkel, D.

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Shear dynamics in cholesterics
pp. 122-125(4)
Authors: Orlandini, E.; Marenduzzo, D.; Yeomans, J. M.

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Molecular dynamics study of hydration of the protein interior
pp. 126-129(4)
Authors: Damjanovic, A.; Garcia-Moreno E., B.; Lattman, E. E.; Garcia, A. E.

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Molecular dynamics simulations of the Trp repressor-DNA complex and the AV77 mutant
pp. 130-134(5)
Authors: Cavallari, M.; Desideri, A.; Falconi, M.; Ferrario, M.

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Base and salt 3D forms of Emeraldine II polymers by Car-Parrinello molecular dynamics
pp. 135-138(4)
Authors: Cavazzoni, C.; Colle, R.; Farchioni, R.; Grosso, G.

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Recent numerical results on spin glasses
pp. 144-148(5)
Author: Young, P.

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Monte Carlo simulations of a compressible Ising ferromagnet at constant volume
pp. 149-152(4)
Authors: Landau, D. P.; Tavazza, F.; Adler, J.

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Fluid and kinetic simulation of inertial confinement fusion plasmas
pp. 153-159(7)
Authors: Atzeni, S.; Schiavi, A.; Califano, F.; Cattani, F.; Cornolti, F.; Del Sarto, D.; Liseykina, T. V.; Macchi, A.; Pegoraro, F.

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Auxiliary field simulation and Coulombs law
pp. 160-165(6)
Authors: Maggs, A. C.; Rottler, J.

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Routes to colloidal gel formation
pp. 166-171(6)
Authors: Sciortino, F.; Buldyrev, S. V.; De Michele, C.; Foffi, G.; Ghofraniha, N.; La Nave, E.; Moreno, A.; Mossa, S.; Saika-Voivod, I.; Tartaglia, P.

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Macroscopic friction laws and shear yielding of glassy solids
pp. 177-182(6)
Authors: Rottler, J.; Robbins, M. O.

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Variant Monte Carlo algorithm for driven elastic strings in random media
pp. 188-191(4)
Authors: Rosso, A.; Krauth, W.

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Mesoscopic lattice modeling of electrokinetic phenomena
pp. 192-196(5)
Authors: Pagonabarraga, I.; Capuani, F.; Frenkel, D.

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Two-dimensional model colloids and nano wires: phase transitions, effects of external potentials and quantum effects
pp. 197-202(6)
Authors: Franzrahe, K.; Henseler, P.; Ricci, A.; Strepp, W.; Sengupta, S.; Dreher, M.; Kircher, C.; Lohrer, M.; Quester, W.; Binder, K.

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Turbulence healing via plasma-wave interaction: the results of a study via kinetic codes
pp. 207-209(3)
Authors: Marchetto, C.; Califano, F.; Lontano, M.

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A-priori dynamic test for deterministic/stochastic modeling in large-eddy simulation of turbulent flow
pp. 210-213(4)
Authors: De Stefano, G.; Vasilyev, O. V.; Goldstein, D. E.

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Glass transition in confinement: a Lennard-Jones binary mixture study
pp. 214-217(4)
Authors: Gallo, P.; Attili, A.; Rovere, M.

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Shannon information and self-similarity in whole genomes
pp. 218-221(4)
Authors: Chen, T. Y.; Hsieh, L. C.; Lee, H. C.

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Geometrical phase transitions
pp. 222-225(4)
Authors: Janke, W.; Schakel, A. M.

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Multicanonical simulations of the tails of the order-parameter distribution of the two-dimensional Ising model
pp. 230-233(4)
Authors: Hilfer, R.; Biswal, B.; Mattutis, H. G.; Janke, W.

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Phase transition and finite-size scaling in the vertex-cover problem
pp. 234-237(4)
Authors: Hartmann, A. K.; Barthel, W.; Weigt, M.

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A discontinuous Galerkin method for the full two-fluid plasma model
pp. 251-255(5)
Authors: Loverich, J.; Shumlak, U.

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Ab initio molecular dynamics simulation of redox reactions in solution
pp. 256-261(6)
Authors: Blumberger, J.; Tateyama, Y.; Sprik, M.

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Molecular modeling of shear-induced alignment of cylindrical micelles
pp. 262-266(5)
Authors: Arya, G.; Panagiotopoulos, A. Z.

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Linearized, time-dependent, non-adiabatic quantum correlation functions
pp. 267-273(7)
Authors: Bonella, S.; Coker, D.

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The adaptive integration method for calculating general free energy functions
pp. 274-276(3)
Authors: Swendsen, R. H.; Fasnacht, M.; Rosenberg, J. M.

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Optimization of hyperplanar transition states: Application to 2D test problems
pp. 284-288(5)
Authors: Bligaard, T.; Jonsson, H.

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Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles
pp. 289-294(6)
Authors: McGrath, M. J.; Siepmann, J. I.; Kuo, I. F.; Mundy, C. J.; VandeVondele, J.; Sprik, M.; Hutter, J.; Mohamed, F.; Krack, M.; Parrinello, M.

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A method to resolve hydrodynamic interactions in colloidal dispersions
pp. 301-304(4)
Authors: Yamamoto, R.; Nakayama, Y.; Kim, K.

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Molecular simulations in the multibaric-multithermal ensembles
pp. 317-321(5)
Authors: Okumura, H.; Okamoto, Y.

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Constant pressure Langevin dynamics: theory and application
pp. 322-325(4)
Authors: Quigley, D.; Probert, M. I.

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Simulation of complex fluids by multi-particle-collision dynamics
pp. 326-330(5)
Authors: Winkler, R. G.; Ripoll, M.; Mussawisade, K.; Gompper, G.

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On the performance of molecular polarization methods close to a point charge
pp. 331-334(4)
Authors: Masia, M.; Probst, M.; Rey, R.

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Linear prediction of force time series to accelerate molecular dynamics simulations
pp. 339-342(4)
Authors: Brutovsky, B.; Kneller, G. R.

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Lattice gauge theory and elementary particle physics
pp. 347-352(6)
Author: Fodor, Z.

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Going chiral: twisted mass versus overlap fermions
pp. 362-364(3)
Author: Jansen, K.

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High performance computing for self-gravitating systems
pp. 365-369(5)
Author: Capuzzo-Dolcetta, R.

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A cluster algorithm for lattice gauge theories
pp. 370-373(4)
Authors: Alet, F.; Lucini, B.; Vettorazzo, M.

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Gravitational waves from the 3D collapse of a neutron star to a Kerr black hole
pp. 374-377(4)
Authors: Hawke, I.; Baiotti, L.; Rezzolla, L.; Schnetter, E.

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Merging clusters and the formation of radio haloes
pp. 378-381(4)
Authors: Gheller, C.; Brunetti, G.

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Demonstration of string breaking in quantum chromodynamics by large-scale eigenvalue computations
pp. 382-385(4)
Authors: Attig, N.; Bali, G. S.; Dussel, T.; Lippert, T.; Neff, H.; Prkacin, Z.; Schilling, K.

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Resonating valence bond wave function: from lattice models to realistic systems
pp. 386-393(8)
Authors: Casula, M.; Yunoki, S.; Attaccalite, C.; Sorella, S.

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Quantum simulations of realistic systems by auxiliary fields
pp. 394-399(6)
Authors: Zhang, S.; Krakauer, H.; Al-Saidi, W. A.; Suewattana, M.

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Nonadiabatic chemical reactions
pp. 400-403(4)
Authors: Sergi, A.; Kapral, R.

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Computational spectroscopy of doped He clusters
pp. 404-407(4)
Authors: Moroni, S.; Baroni, S.

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Path-integral renormalization group method with quantum-number projection
pp. 408-411(4)
Authors: Mizusaki, T.; Imada, M.

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Quantum phase-space simulations of fermions and bosons
pp. 412-415(4)
Authors: Drummond, P. D.; Corney, J. F.

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Exact numerical approach to hard-core bosons on one-dimensional lattices
pp. 416-420(5)
Authors: Rigol, M.; Muramatsu, A.

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Coupled Electron-Ion Monte Carlo calculations of atomic hydrogen
pp. 421-425(5)
Authors: Holzmann, M.; Pierleoni, C.; Ceperley, D. M.

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Strategies for dedicated computing for lattice gauge theories
pp. 442-448(7)
Author: Tripiccione, R.

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Scaling first-principles plane-wave codes to thousands of processors
pp. 449-453(5)
Authors: Canning, A.; Raczkowski, D.

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High performance computing simulations of pyroclastic flows
pp. 454-456(3)
Authors: Cavazzoni, C.; Esposti Ongaro, T.; Erbacci, G.; Neri, A.; Macedonio, G.

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Critical exponents from general distributions of zeroes
pp. 457-461(5)
Authors: Janke, W.; Johnston, D.; Kenna, R.

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Computational Materials Science application programming interface (CMSapi): a tool for developing applications for atomistic simulations
pp. 462-466(5)
Authors: Meloni, S.; Rosati, M.; Federico, A.; Ferraro, L.; Mattoni, A.; Colombo, L.

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