http://www.mdpi.com/journal/ijms/special_issues/from-nanoclusters-to-proteins/ http://www.mdpi.com/1422-0067/3/1/38/ 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. http://www.mdpi.com/1422-0067/3/1/38/ Thu, 31 Jan 2002 00:00:00 CET International Journal of Molecular Sciences 2002-01-31 3 1 Article 38 55 1422-0067 From Metal Cluster to Metal Nanowire: A Topological Analysis of Electron Density and Band Structure Calculation 2002-01-31 doi: 10.3390/i3010038 Feng-Yin Li Likey Chen Chung-Yuan Mou Shie-Ming Peng Yu Wang http://www.mdpi.com/1422-0067/3/1/30/ 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. http://www.mdpi.com/1422-0067/3/1/30/ Thu, 31 Jan 2002 00:00:00 CET International Journal of Molecular Sciences 2002-01-31 3 1 Article 30 37 1422-0067 Global Optimization by Adiabatic Switching 2002-01-31 doi: 10.3390/i3010030 Jagtar S. Hunjan R. Ramaswamy http://www.mdpi.com/1422-0067/3/1/17/ 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. http://www.mdpi.com/1422-0067/3/1/17/ Thu, 31 Jan 2002 00:00:00 CET International Journal of Molecular Sciences 2002-01-31 3 1 Article 17 29 1422-0067 Structural transitions in biomolecules - a numerical comparison of two approaches for the study of phase transitions in small systems 2002-01-31 doi: 10.3390/i3010017 Nelson A. Alves Ulrich H.E. Hansmann Yong Peng http://www.mdpi.com/1422-0067/3/1/4/ 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. http://www.mdpi.com/1422-0067/3/1/4/ Thu, 31 Jan 2002 00:00:00 CET International Journal of Molecular Sciences 2002-01-31 3 1 Article 4 16 1422-0067 Real-space renormalization group study of the Hubbard model on a non-bipartite lattice 2002-01-31 doi: 10.3390/i3010004 J. X. Wang Sabre Kais R. D. Levine http://www.mdpi.com/1422-0067/3/1/2/ n/a http://www.mdpi.com/1422-0067/3/1/2/ Thu, 31 Jan 2002 00:00:00 CET International Journal of Molecular Sciences 2002-01-31 3 1 Editorial 2 3 1422-0067 R. Stephen Berry 2002-01-31 doi: 10.3390/i3010002 Ana Proykova http://www.mdpi.com/1422-0067/3/1/1/ n/a http://www.mdpi.com/1422-0067/3/1/1/ Thu, 31 Jan 2002 00:00:00 CET International Journal of Molecular Sciences 2002-01-31 3 1 Editorial 1 1 1422-0067 Foreword to the Special Issue Devoted to Professor R. S. Berry's 70th Birthday 2002-01-31 doi: 10.3390/i3010001 Ana Proykova