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Int. J. Mol. Sci., Volume 3, Issue 1 (January 2002) – 6 articles , Pages 1-55

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Article
From Metal Cluster to Metal Nanowire: A Topological Analysis of Electron Density and Band Structure Calculation
Int. J. Mol. Sci. 2002, 3(1), 38-55; https://0-doi-org.brum.beds.ac.uk/10.3390/i3010038 - 31 Jan 2002
Cited by 5 | Viewed by 8215
Abstract
We investigate a theoretical model of molecular metalwire constructed from linear polynuclear metal complexes. In particular we study the linear Crn metal complex and Cr molecular metalwire. The electron density distributions of the model nanowire and the linear Crn metal complexes, with n [...] Read more.
We investigate a theoretical model of molecular metalwire constructed from linear polynuclear metal complexes. In particular we study the linear Crn metal complex and Cr molecular metalwire. The electron density distributions of the model nanowire and the linear Crn metal complexes, with n = 3, 5, and 7, are calculated by employing CRYSTAL98 package with topological analysis. The preliminary results indicate that the bonding types between any two neighboring Cr are all the same, namely the polarized open-shell interaction. The pattern of electron density distribution in metal complexes resembles that of the model Cr nanowire as the number of metal ions increases. The conductivity of the model Cr nanowire is also tested by performing the band structure calculation. Full article
(This article belongs to the Special Issue From Nanoclusters to Proteins)
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Article
Global Optimization by Adiabatic Switching
Int. J. Mol. Sci. 2002, 3(1), 30-37; https://0-doi-org.brum.beds.ac.uk/10.3390/i3010030 - 31 Jan 2002
Cited by 6 | Viewed by 6342
Abstract
We apply a recently introduced method for global optimization to determine the ground state energy and configuration for model metallic clusters. The global minimum for a given N–atom cluster is found by following the damped dynamics of the N particle system on an [...] Read more.
We apply a recently introduced method for global optimization to determine the ground state energy and configuration for model metallic clusters. The global minimum for a given N–atom cluster is found by following the damped dynamics of the N particle system on an evolving potential energy surface. In this application, the time dependent interatomic potential interpolates adiabatically between the Lennard–Jones (LJ) and the Sutton–Chen (SC) forms. Starting with an ensemble of initial conditions corresponding to the ground state configuration of the Lennard–Jones cluster, the system asymptotically reaches the ground state of the Sutton–Chen cluster. We describe the method and present results for specific cluster size N = 15, when the ground state symmetry of LJN and SCN differ. Full article
(This article belongs to the Special Issue From Nanoclusters to Proteins)
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Article
Structural transitions in biomolecules - a numerical comparison of two approaches for the study of phase transitions in small systems
Int. J. Mol. Sci. 2002, 3(1), 17-29; https://0-doi-org.brum.beds.ac.uk/10.3390/i3010017 - 31 Jan 2002
Cited by 8 | Viewed by 7185
Abstract
We compare two recently proposed methods for the characterization of phase transitions in small systems. The usefulness of these techniques is evaluated for the case of structural transition in alanine-based peptides. Full article
(This article belongs to the Special Issue From Nanoclusters to Proteins)
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Article
Real-space renormalization group study of the Hubbard model on a non-bipartite lattice
Int. J. Mol. Sci. 2002, 3(1), 4-16; https://0-doi-org.brum.beds.ac.uk/10.3390/i3010004 - 31 Jan 2002
Cited by 10 | Viewed by 7429
Abstract
We present the real-space block renormalization group equations for fermion systems described by a Hubbard Hamiltonian on a triangular lattice with hexagonal blocks. The conditions that keep the equations from proliferation of the couplings are derived. Computational results are presented including the occurrence [...] Read more.
We present the real-space block renormalization group equations for fermion systems described by a Hubbard Hamiltonian on a triangular lattice with hexagonal blocks. The conditions that keep the equations from proliferation of the couplings are derived. Computational results are presented including the occurrence of a first-order metal-insulator transition at the critical value of U/t ≈ 12.5. Full article
(This article belongs to the Special Issue From Nanoclusters to Proteins)
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Editorial
R. Stephen Berry
Int. J. Mol. Sci. 2002, 3(1), 2-3; https://0-doi-org.brum.beds.ac.uk/10.3390/i3010002 - 31 Jan 2002
Viewed by 3845
Abstract
A James Franck Distinguished Service Professor of Chemistry at the University of Chicago, R. Stephen Berry has worked on a variety of subjects ranging from strictly scientific matters to the analysis of energy use and resource policy.[...] Full article
(This article belongs to the Special Issue From Nanoclusters to Proteins)
Editorial
Foreword to the Special Issue Devoted to Professor R. S. Berry's 70th Birthday
Int. J. Mol. Sci. 2002, 3(1), 1; https://0-doi-org.brum.beds.ac.uk/10.3390/i3010001 - 31 Jan 2002
Cited by 1 | Viewed by 3664
Abstract
R. Stephen Berry [1] became 70 years old on April 9, 2001.[...] Full article
(This article belongs to the Special Issue From Nanoclusters to Proteins)
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