Computational and Theoretical Chemistry

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Graph-Theoretical Matrices in Chemistry

Dusanka Janezic, Ante Milicevic, Sonja Nikolic, Nenad Trinajstic
July 01, 2017

Graph-Theoretical Matrices in Chemistry presents a systematic survey of graph-theoretical matrices and highlights their potential uses. This comprehensive volume is an updated, extended version of a former bestseller featuring a series of mathematical chemistry monographs. In this edition, nearly...

Multiscale Modeling: From Atoms to Devices

Pedro Derosa, Tahir Cagin
June 30, 2017

While the relevant features and properties of nanosystems necessarily depend on nanoscopic details, their performance resides in the macroscopic world. To rationally develop and accurately predict performance of these systems we must tackle problems where multiple length and time scales are coupled...

Dynamical Tunneling: Theory and Experiment

Srihari Keshavamurthy, Peter Schlagheck
June 30, 2017

A prominent aspect of quantum theory, tunneling arises in a variety of contexts across several fields of study, including nuclear, atomic, molecular, and optical physics and has led to technologically relevant applications in mesoscopic science. Exploring mechanisms and consequences, Dynamical...

Endocrine Disruption Modeling

James Devillers
June 30, 2017

Uses Computational Tools to Simulate Endocrine Disruption Phenomena Endocrine Disruption Modeling provides a practical overview of the current approaches for modeling endocrine activity and the related potential adverse effects they may induce on environmental and human health. Based on the...

Stochastic Simulations of Clusters: Quantum Methods in Flat and Curved Spaces

Emanuele Curotto
June 13, 2017

Unravels Complex Problems through Quantum Monte Carlo Methods Clusters hold the key to our understanding of intermolecular forces and how these affect the physical properties of bulk condensed matter. They can be found in a multitude of important applications, including novel fuel materials,...

Thermostable Proteins: Structural Stability and Design

Srikanta Sen, Lennart Nilsson
May 22, 2017

Thermostable Proteins: Structural Stability and Design provides a comprehensive, updated account of the physical basis of enhanced stability of thermophilic proteins and the design of tailor-made thermostable proteins, paving the way for their possible industrial applications. This book is devoted...

Quantum Trajectories

Pratim Kumar Chattaraj
May 22, 2017

The application of quantum mechanics to many-particle systems has been an active area of research in recent years as researchers have looked for ways to tackle difficult problems in this area. The quantum trajectory method provides an efficient computational technique for solving both stationary...

Computational Protein-Protein Interactions

Ruth Nussinov, Gideon Schreiber
May 22, 2017

Often considered the workhorse of the cellular machinery, proteins are responsible for functions ranging from molecular motors to signaling. The broad recognition of their involvement in all cellular processes has led to focused efforts to predict their functions from sequences, and if available,...

Metallic Systems: A Quantum Chemist's Perspective

Thomas C. Allison, Orkid Coskuner, Carlos A. Gonzalez
May 22, 2017

Metallic systems are ubiquitous in daily life. They play key roles, for example, in the chemistry of many biomolecules, ionic solutions, nanoparticles, and catalytic processes. They may be in solid, liquid, or gaseous form. The interactions of other molecules with metal surfaces are of considerable...

Computational and Experimental Analysis of Functional Materials

Oleksandr V. Reshetnyak, Gennady E. Zaikov
March 10, 2017

This book looks at the synthesis of polyaniline by different methods, under different conditions, for various applications, and presents studies of its properties by a wide range of the modern physic-chemical methods. The book provides a comprehensive analysis of experimental results from the...

Measurement Uncertainty in Forensic Science: A Practical Guide

Suzanne Bell
December 02, 2016

In the courtroom, critical and life-changing decisions are made based on quantitative forensic science data. There is often a range in which a measured value is expected to fall and, in this, an inherent uncertainty associated with such measurement. Uncertainty in this context is not error. In fact...

Computational Materials Science: An Introduction, Second Edition

June Gunn Lee
December 01, 2016

This book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics (MD) and first-principles methods. The new edition expands upon the density functional theory (DFT) and how the original DFT has advanced to a more...