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3. Methods for Band Structure Calculations in Solids
The calculation of the ground-state and excited-state properties of materials is one of the main goals of condensed matter physics. While the most...
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4. A Solid-State Theoretical Approach to the Optical Properties of Photonic Crystals
In this chapter, we outline an efficient approach to the calculation of the optical properties of Photonic Crystals. It is based on solid state...
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12. Simulation of the Material Behavior from the Engineering Point of View – Classical Approaches and New Trends
The analysis of any engineering structure is based on three steps - the choice of a material model, of a structural model and of an analytical or...
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1. Introduction
The longstanding goal of computer simulation of materials is gaining accurate knowledge on structural and electronic properties of realistic...
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7. From the Cluster to the Liquid: Ab-Initio Calculations on Realistic Systems Based on First-Principles Molecular Dynamics
In both clusters and disordered systems the determination of structural properties often relies on qualitative interpretations of experimental data....
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Concluding Remarks
Advanced x-ray scattering techniques will play an important role for the characterization of materials with increasing degree of complexity. This...
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Advanced Scattering Techniques
Nuclear resonant scattering of synchrotron radiation can be used to extend the energy resolution and the time resolution of x-ray scattering...
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Incorporating Fluctuations and Dynamics in Self-Consistent Field Theories for Polymer Blends
We review various methods to investigate the statics and the dynamics of collective composition fluctuations in dense polymer mixtures within...
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Poly(arylene ethynylene)s in Chemosensing and Biosensing
Poly(arylene ethynylene)s (PArEs) have been used in recent years as effective transducers for a variety of sensing purposes ranging from organic...
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Recent Advances in ADMET Polymerization
Acyclic diene metathesis (ADMET) polymerization techniques and methodologies developed over the past five years are reviewed. Through constant...
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Numerical Simulation of Crystal Nucleation in Colloids
This article reviews the recent progress that has been made in the application of computer simulations to study crystal nucleation in colloidal...
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Organometallic PAEs
This review describes recent results in the field of poly(aryleneethynylene)s (PAEs) that contain metal ions in the polymer backbone, or in the...
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Synthesis and Structure of PAEs
This review discusses the progress in the synthesis of poly(aryleneethynylene)s (PAEs). It covers the literature from 1999 through 2003. The last...
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Electronic Properties of PAEs
Poly(arylene ethynylene)s (PAEs) represent an important family of conjugated polymers with interesting optical and electronic properties. A great...
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An Introduction to Evolutionary Computation and Evolutionary Algorithms
Numerous techniques exist in science for tackling large-scale optimisation problems. In many instances, scientists must identify the best solution...
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Thermostat Algorithms for Molecular Dynamics Simulations
Molecular dynamics simulations rely on integrating the classical (Newtonian) equations of motion for a molecular system and thus, sample a...
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Polymer + Solvent Systems: Phase Diagrams, Interface Free Energies, and Nucleation
Some theoretical concepts on polymer + solvent systems and Monte Carlo simulations of corresponding coarse-grained models are briefly reviewed. While...
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The Genetic Algorithm Approach to Protein Structure Prediction
Predicting the three-dimensional structure of proteins from their linear sequence is one of the major challenges in modern biology. It is widely...
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Applications of Evolutionary Computation in Drug Design
Evolutionary algorithms have been widely adopted for solving many of the complex tasks involved in drug design. Here, applications to two different...
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Develo** Active Site Models of ODCase—from Large Quantum Models to a QM/MM Approach
The catalytic mechanism of orotidine monophosphate decarboxylase (ODCase) has been modeled using density functional theory with the B3LYP functional....