The COSMO-RS technique is a novel method for predicting the thermodynamic properties of pure and mixed fluids which are important in many areas, ranging from chemical engineering to drug design. COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design is about this novel technology, which has recently proven to be the most reliable and efficient tool for the prediction of vapour-liquid equilibria.In contrast to group contribution methods, which depend on an extremely ...

Building up gradually from first principles, this unique introduction to modern thermodynamics integrates classical, statistical and molecular approaches and is especially designed to support students studying chemical and biochemical engineering. In addition to covering traditional problems in engineering thermodynamics in the context of biology and materials chemistry, students are also introduced to the thermodynamics of DNA, proteins, polymers and surfaces. It includes over 80 detailed...

Aimed at students and researchers entering the field, this pedagogical introduction to numerical relativity will also interest scientists seeking a broad survey of its challenges and achievements. Assuming only a basic knowledge of classical general relativity, the book develops the mathematical formalism from first principles, and then highlights some of the pioneering simulations involving black holes and neutron stars, gravitational collapse and gravitational waves. The book contains 30...

First published in 2007, this second edition describes the computational methods used in theoretical physics. New sections were added to cover finite element methods and lattice Boltzmann simulation, density functional theory, quantum molecular dynamics, Monte Carlo simulation, and diagonalisation of one-dimensional quantum systems. It covers many different areas of physics research and different computational methodologies, including computational methods such as Monte Carlo and molecular...

Computational Materials Science provides the theoretical basis necessary for understanding atomic surface phenomena and processes of phase transitions, especially crystallization, is given. The most important information concerning computer simulation by different methods and simulation techniques for modeling of physical systems is also presented. A number of results are discussed regarding modern studies of surface processes during crystallization. There is sufficiently full information ...

This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory.The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summar...

Computational Materials Engineering is an advanced introduction to the computer-aided modeling of essential material properties and behavior, including the physical, thermal and chemical parameters, as well as the mathematical tools used to perform simulations. Its emphasis will be on crystalline materials, which includes all metals. The basis of Computational Materials Engineering allows scientists and engineers to create virtual simulations of material behavior and properties, to better ...

This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry."Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics" is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous...

It has been recognised recently that the strange features of the quantum world could be used for new information transmission or processing functions such as quantum cryptography or, more ambitiously, quantum computing. These fascinating perspectives renewed the interest in fundamental quantum properties and lead to important theoretical advances, such as quantum algorithms and quantum error correction codes. On the experimental side, remarkable advances have been achieved in quantum optic...

The book provides a generalized theoretical technique for solving the fewbody Schrödinger equation. Straight forward approaches to solve it in terms of position vectors of constituent particles and using standard mathematical techniques become too cumbersome and inconvenient when the system contains more than two particles. The introduction of Jacobi vectors, hyperspherical variables and hyperspherical harmonics as an expansion basis is an elegant way to tackle systematically the problem o...

Predicting thermodynamic quantities for chemically realistic systems on the basis of atomistic calculations is still, even today, a nontrivial task. Nonetheless, accurate treatment of inter-particle interactions, in terms of quantum chemical first principles methods, is a prerequisite for many applications, because of the complexity of both reactants and solvents in modern molecular sciences. Currently, a straightforward calculation of thermodynamic properties from these methods is only po...

Ion Correlations at Electrified Soft Matter Interfaces presents an investigation that combines experiments, theory, and computer simulations to demonstrate that the interdependency between ion correlations and other ion interactions in solution can explain the distribution of ions near an electrified liquid/liquid interface. The properties of this interface are exploited to vary the coupling strength of ion-ion correlations from weak to strong while monitoring their influence on i...