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19932026
most citedAdvanced capabilities for materials modelling with Quantum ESPRESSO

7.7k citations

Showing 2005 · cond-mat.stat-mechShow all

10 papers · 2 filters

cond-mat.stat-mech2005★ 12 cited

Amplification of Molecular Traffic Control in catalytic grains with novel channel topology design

Andreas Brzank, Gunter M. Schuetz

We investigate the conditions for reactivity enhancement of catalytic processes in porous solids by use of molecular traffic control (MTC). With dynamic Monte-Carlo simulations and…

cond-mat.stat-mech2005★ 23 cited

Properties of Higher-Order Phase Transitions

W. Janke, D. A. Johnston, R. Kenna

Experimental evidence for the existence of strictly higher-order phase transitions (of order three or above in the Ehrenfest sense) is tenuous at best. However, there is no known p…

cond-mat.stat-mech2005★ 6 cited

Multicanonical Simulations of the Tails of the Order-Parameter Distribution of the Two-Dimensional Ising Model

Rudolf Hilfer, Bibhu Biswal, Hans-Georg Mattutis +1

We report multicanonical Monte Carlo simulations of the tails of the order-parameter distribution of the two-dimensional Ising model for fixed boundary conditions. Clear numerical…

cond-mat.stat-mech2005★ 90 cited

Conformational Transitions of Non-Grafted Polymers Near an Adsorbing Substrate

Michael Bachmann, Wolfhard Janke

We have performed multicanonical chain-growth simulations of a polymer interacting with an adsorbing surface. The polymer, which is not explicitly anchored at the surface, experien…

cond-mat.stat-mech2005★ 60 cited

Homogeneous complex networks

Leszek Bogacz, Zdzislaw Burda, Bartlomiej Waclaw

We discuss various ensembles of homogeneous complex networks and a Monte-Carlo method of generating graphs from these ensembles. The method is quite general and can be applied to s…

cond-mat.stat-mech2005★ 14 cited

Fractal Structure of High-Temperature Graphs of O() Models in Two Dimensions

Wolfhard Janke, Adriaan M. J. Schakel

The fractal structure and critical properties of the high-temperature graphs of the two-dimensional O( model close to criticality are investigated. Based on Monte Carlo simulat…