Computer Physics Communications, Volume 169 (original) (raw)

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Volume 169, Numbers 1-3, July 2005

Proceedings of the Europhysics Conference on Computational Physics 2004
1. Nanostructure and materials science

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    Jeffrey B. Neaton, Khoong Hong Khoo, C. D. Spataru, Steven G. Louie:
    Electron transport and optical properties of carbon nanostructures from first principles. 1-8
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    Rosa Di Felice, Stefano Corni:
    Computational approach to study electron-transfer proteins: Azurin for bio-molecular devices. 9-13
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    Jean-Yves Raty, Giulia Galli:
    First principle study of nanodiamond optical and electronic properties. 14-19
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    Xiaobao Yang, Jun Ni:
    Ground states of potassium adsorbate on single-walled carbon nanotubes. 20-23
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    Caetano R. Miranda, Sandro Scandolo:
    Computational materials science meets geophysics: dislocations and slip planes of MgO. 24-27
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    Abdallah Qteish, Abdullah Al-Sharif, M. Fuchs, Matthias Scheffler, Sixten Boeck, Jörg Neugebauer:
    Exact-exchange calculations of the electronic structure of AlN, GaN and InN. 28-31
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    C. Sbraccia, C. A. Pignedoli, Alessandra Catellani, R. Di Felice, P. L. Silvestrelli, F. Toigo, F. Ancilotto, Carlo Maria Bertoni:
    Acetylene on Si(111) from computer simulations. 32-35
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    Christoph Dellago, Mor M. Naor:
    Dipole moment of water molecules in narrow pores. 36-39
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    Alessandro Mattoni, Luciano Colombo, Fabrizio Cleri:
    Crack-tip stress shielding by a hard fiber in beta-SiC: an atomistic study. 40-43
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    Fabrizio Cleri:
    Evolution of dislocation cell structures in plastically deformed metals. 44-49
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    Maria Clelia Righi, C. A. Pignedoli, R. Di Felice, Carlo Maria Bertoni, Alessandra Catellani:
    Kinetic Monte Carlo simulations of C diffusion on sqrt(3)×sqrt(3) beta-SiC(111) based on ab initio calculations. 50-53
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    Erik Johansson, Kim Bolton, Peter Ahlström:
    Simulation of water vapor clusters in equilibrium with liquid water. 54-56
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    Michael Schreiber, Sibylle Gemming:
    Density-functional investigation of alloyed metallic nanowires. 57-59
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    Ilya Valuev:
    Reactive potentials for molecular dynamics with cluster multi-range interpolation. 60-63

2. Biostructures and soft matter (polymers, membranes, proteins, etc)

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    Ronald Blaak, Hartmut Löwen:
    Umbrella sampling in non-equilibrium computer simulations. 64-68
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    Nicolas Levy, Daniel Borgis, Massimo Marchi:
    A dielectric continuum model of solvation for complex solutes. 69-74
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    Kurt Kremer, Sathish K. Sukumaran, Ralf Everaers, Gary S. Grest:
    Entangled polymer systems. 75-81
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    Doros N. Theodorou:
    Hierarchical modeling of amorphous polymers. 82-88
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    Jean-Paul Ryckaert:
    From local jumps to entangled chain dynamics in polyethylene melts. 89-94
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    Irene Burghardt, Lorenz S. Cederbaum, James T. Hynes:
    Ultrafast excited-state charge transfer at a conical intersection: effects of an environment. 95-98
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    Claire Loison, Michel Mareschal, Friederike Schmid:
    Fluctuations and defects in lamellar stacks of amphiphilic bilayers. 99-103
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    Kang Kim, Yasuya Nakayama, Ryoichi Yamamoto:
    A smoothed profile method for simulating charged colloidal dispersions. 104-106
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    Andrey Milchev, Kurt Binder:
    Adsorption-induced polymer translocation through a nanopore: a Monte Carlo investigation. 107-110
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    Michael Bachmann, Wolfhard Janke:
    Conformational transitions of heteropolymers. 111-113
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    Hsiao-Ping Hsu, Walder Nadler, Peter Grassberger:
    Statistics of lattice animals. 114-116
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    Tanja Schilling, Daan Frenkel:
    Nucleation in suspensions of anisotropic colloids. 117-121
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    Enzo Orlandini, Davide Marenduzzo, Julia M. Yeomans:
    Shear dynamics in cholesterics. 122-125
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    Ana Damjanovic, Bertrand García-Moreno E., Eaton E. Lattman, Angel E. García:
    Molecular dynamics study of hydration of the protein interior. 126-129
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    Manuela Cavallari, Alessandro Desideri, Mattia Falconi, Mauro Ferrario:
    Molecular dynamics simulations of the Trp repressor-DNA complex and the AV77 mutant. 130-134
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    Carlo Cavazzoni, Renato Colle, Riccardo Farchioni, Giuseppe Grosso:
    Base and salt 3D forms of Emeraldine II polymers by Car-Parrinello molecular dynamics. 135-138
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    Hiroaki Nakamura, Yuichi Tamura:
    Phase diagram for self-assembly of amphiphilic molecule C12E6 by dissipative particle dynamics simulation. 139-143

3. Computational statistical physics, turbulence plasmas and reactive flows

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    Peter Young:
    Recent numerical results on spin glasses. 144-148
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    D. P. Landau, F. Tavazza, Joan Adler:
    Monte Carlo simulations of a compressible Ising ferromagnet at constant volume. 149-152
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    Stefano Atzeni, Angelo A. Schiavi, Francesco Califano, F. Cattani, F. Cornolti, D. Del Sarto, T. V. Liseykina, A. Macchi, Francesco Pegoraro:
    Fluid and kinetic simulation of inertial confinement fusion plasmas. 153-159
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    Anthony C. Maggs, Jörg Rottler:
    Auxiliary field simulation and Coulomb's law. 160-165
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    Francesco Sciortino, Sergey V. Buldyrev, Cristiano De Michele, Giuseppe Foffi, Neda Ghofraniha, Emilia La Nave, Angel J. Moreno, Stefano Mossa, Ivan Saika-Voivod, Piero Tartaglia, Emanuela Zaccarelli:
    Routes to colloidal gel formation. 166-171
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    Cedric Thieulot, Pep Español:
    Non-isothermal diffusion in a binary mixture with smoothed particle hydrodynamics. 172-176
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    Jörg Rottler, Mark O. Robbins:
    Macroscopic friction laws and shear yielding of glassy solids. 177-182
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    Eytan Domany:
    Analysis of DNA-chip and antigen-chip data: studies of cancer, stem cells and autoimmune diseases. 183-187
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    Alberto Rosso, Werner Krauth:
    Variant Monte Carlo algorithm for driven elastic strings in random media. 188-191
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    Ignacio Pagonabarraga, Fabrizio Capuani, Daan Frenkel:
    Mesoscopic lattice modeling of electrokinetic phenomena. 192-196
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    Kerstin Franzrahe, Peter Henseler, A. Ricci, Wolfram Strepp, S. Sengupta, Markus Dreher, Chr. Kircher, M. Lohrer, Wolfram Quester, Kurt Binder, Peter Nielaba:
    Two-dimensional model colloids and nano wires: phase transitions, effects of external potentials and quantum effects. 197-202
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    Simone Melchionna, Sauro Succi:
    Lattice Boltzmann-Poisson method for electrorheological nanoflows in ion channels. 203-206
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    Chiara Marchetto, Francesco Califano, Maurizio Lontano:
    Turbulence healing via plasma-wave interaction: the results of a study via kinetic codes. 207-209
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    Giuliano De Stefano, Oleg V. Vasilyev, Daniel E. Goldstein:
    A-priori dynamic test for deterministic/stochastic modeling in large-eddy simulation of turbulent flow. 210-213
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    Paola Gallo, Andrea Attili, Mauro Rovere:
    Glass transition in confinement: a Lennard-Jones binary mixture study. 214-217
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    Ta-Yuan Chen, Li-Ching Hsieh, Hoong-Chien Lee:
    Shannon information and self-similarity in whole genomes. 218-221
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    Wolfhard Janke, Adriaan M. J. Schakel:
    Geometrical phase transitions. 222-225
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    Kurt Binder, Marcus Müller, Andrey Milchev, D. P. Landau:
    Monte Carlo simulations of Ising models and polymer blends in double wedge geometry: Evidence for novel types of critical phenomena. 226-229
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    Rudolf Hilfer, Bibudhananda Biswal, Hans-Georg Mattutis, Wolfhard Janke:
    Multicanonical simulations of the tails of the order-parameter distribution of the two-dimensional Ising model. 230-233
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    Alexander K. Hartmann, Wolfgang Barthel, Martin Weigt:
    Phase transition and finite-size scaling in the vertex-cover problem. 234-237
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    Dan Skandera:
    Different strategies of the central approach to the numerical hydrodynamics. 238-242
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    Sylvain Reynal, Hung T. Diep:
    Hybrid multicanonical cluster algorithm for efficient simulations of long-range spin models. 243-246
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    Vladimir V. Stegailov:
    Homogeneous and heterogeneous mechanisms of superheated solid melting and decay. 247-250
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    John Loverich, Uri Shumlak:
    A discontinuous Galerkin method for the full two-fluid plasma model. 251-255

4. New methods in computer simulation

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    Jochen Blumberger, Yoshitaka Tateyama, Michiel Sprik:
    Ab initio molecular dynamics simulation of redox reactions in solution. 256-261
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    Gaurav Arya, Athanassios Z. Panagiotopoulos:
    Molecular modeling of shear-induced alignment of cylindrical micelles. 262-266
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    Sara Bonella, David F. Coker:
    Linearized, time-dependent, non-adiabatic quantum correlation functions. 267-273
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    Robert H. Swendsen, Marc Fasnacht, John M. Rosenberg:
    The adaptive integration method for calculating general free energy functions. 274-276
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    Ron Elber:
    Computer simulations of protein folding: Classical trajectories by optimization of action. 277-283
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    Thomas Bligaard, Hannes Jónsson:
    Optimization of hyperplanar transition states: Application to 2D test problems. 284-288
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    Matthew J. McGrath, J. Ilja Siepmann, I-Feng W. Kuo, Christopher J. Mundy, Joost VandeVondele, Michiel Sprik, Jürg Hutter, Fawzi Mohamed, Matthias Krack, Michele Parrinello:
    Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles. 289-294
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    Young C. Kim, Michael E. Fisher:
    Fluid coexistence close to criticality: scaling algorithms for precise simulation. 295-300
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    Ryoichi Yamamoto, Yasuya Nakayama, Kang Kim:
    A method to resolve hydrodynamic interactions in colloidal dispersions. 301-304
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    Daniele Passerone, Teodoro Laino:
    Exploring conical intersection spaces using pseudo-dynamics and band optimization: a novel strategy. 305-308
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    Yiming Li, Shao-Ming Yu:
    A numerical iterative method for solving Schrödinger and Poisson equations in nanoscale single, double and surrounding gate metal-oxide-semiconductor structures. 309-312
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    Mitsuyoshi Tomiya, Naotaka Yoshinaga, Shoichi Sakamoto, Aki Hirai:
    A large number of higher-energy eigenvalues of a huge dimensional matrix for a quantum chaotic study of a quartic potential. 313-316
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    Hisashi Okumura, Yuko Okamoto:
    Molecular simulations in the multibaric-multithermal ensembles. 317-321
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    David Quigley, Matt I. J. Probert:
    Constant pressure Langevin dynamics: theory and application. 322-325
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    Roland G. Winkler, Marisol Ripoll, Kiaresch Mussawisade, Gerhard Gompper:
    Simulation of complex fluids by multi-particle-collision dynamics. 326-330
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    Marco Masia, Michael Probst, Rossend Rey:
    On the performance of molecular polarization methods close to a point charge. 331-334
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    David Curcó, Jordi Casanovas, Marc Roca, Carlos Alemán:
    A method for generating reliable atomistic models of amorphous polymers based on a random search of energy minima. 335-338
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    Branislav Brutovsky, Gerald R. Kneller:
    Linear prediction of force time series to accelerate molecular dynamics simulations. 339-342
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    Godehard Sutmann, Bernhard Steffen:
    A particle-particle particle-multigrid method for long-range interactions in molecular simulations. 343-346

5. Computational aspects of lattice gauge theory, elementary particle physics and astrophysics

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    Zoltán Fodor:
    Lattice gauge theory and elementary particle physics. 347-352
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    Ewald Müller:
    Simulating astrophysical phenomena: challenges and achievements. 353-361
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    Karl Jansen:
    Going chiral: twisted mass versus overlap fermions. 362-364
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    Roberto Capuzzo-Dolcetta:
    High performance computing for self-gravitating systems. 365-369
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    Fabien Alet, Biagio Lucini, Michele Vettorazzo:
    A cluster algorithm for lattice gauge theories. 370-373
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    Ian Hawke, Luca Baiotti, Luciano Rezzolla, Erik Schnetter:
    Gravitational waves from the 3D collapse of a neutron star to a Kerr black hole. 374-377
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    Claudio Gheller, Gianfranco Brunetti:
    Merging clusters and the formation of radio haloes. 378-381
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    Norbert Attig, Gunnar S. Bali, Thomas Düssel, Thomas Lippert, Hartmut Neff, Z. Prkaçin, Klaus Schilling:
    Demonstration of string breaking in quantum chromodynamics by large-scale eigenvalue computations. 382-385

6. Quantum simulation (many-body, dynamics, lattice models, etc)

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    Michele Casula, Seiji Yunoki, Claudio Attaccalite, Sandro Sorella:
    Resonating valence bond wave function: from lattice models to realistic systems. 386-393
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    Shiwei Zhang, Henry Krakauer, Wissam A. Al-Saidi, Malliga Suewattana:
    Quantum simulations of realistic systems by auxiliary fields. 394-399
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    Alessandro Sergi, Raymond Kapral:
    Nonadiabatic chemical reactions. 400-403
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    Saverio Moroni, Stefano Baroni:
    Computational spectroscopy of doped He clusters. 404-407
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    Takahiro Mizusaki, Masatoshi Imada:
    Path-integral renormalization group method with quantum-number projection. 408-411
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    Peter D. Drummond, Joel F. Corney:
    Quantum phase-space simulations of fermions and bosons. 412-415
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    Marcos Rigol, Alejandro Muramatsu:
    Exact numerical approach to hard-core bosons on one-dimensional lattices. 416-420
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    Markus Holzmann, Carlo Pierleoni, David M. Ceperley:
    Coupled Electron-Ion Monte Carlo calculations of atomic hydrogen. 421-425
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    Florian R. Krajewski, Martin H. Müser:
    Many-body quantum dynamics by adiabatic path-integral molecular dynamics: Disordered Frenkel Kontorova models. 426-429
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    Massimo Rontani, Carlo Cavazzoni, Guido Goldoni:
    The crossover between liquid and solid electron phases in quantum dots: A large-scale configuration-interaction study. 430-432

7. Fronties in large scale computing

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    Michael P. Allen:
    Computer simulation of multiscale phenomena in colloidal liquid crystals. 433-437
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    Achi Brandt:
    Multiscale solvers and systematic upscaling in computational physics. 438-441
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    Raffaele Tripiccione:
    Strategies for dedicated computing for lattice gauge theories. 442-448
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    Andrew Canning, David Raczkowski:
    Scaling first-principles plane-wave codes to thousands of processors. 449-453
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    Carlo Cavazzoni, Tomaso Esposti Ongaro, Giovanni Erbacci, Augusto Neri, Giovanni Macedonio:
    High performance computing simulations of pyroclastic flows. 454-456
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    Wolfhard Janke, Des Johnston, Ralph Kenna:
    Critical exponents from general distributions of zeroes. 457-461
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    Simone Meloni, Mario Rosati, Alessandro Federico, Luca Ferraro, Alessandro Mattoni, Luciano Colombo:
    Computational Materials Science application programming interface (CMSapi): a tool for developing applications for atomistic simulations. 462-466

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