Computational and Theoretical Chemistry

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Exploring Life Phenomena with Statistical Mechanics of Molecular Liquids

1st Edition

Fumio Hirata
February 14, 2020

In a living body, a variety of molecules are working in a concerted manner to maintain its life, and to carry forward the genetic information from generation to generation. A key word to understand such processes is "water," which plays an essential role in life phenomena. This book sheds light on...

Computational Nanotoxicology: Challenges and Perspectives

1st Edition

Agnieszka Gajewicz, Tomasz Puzyn
December 26, 2019

The development of computational methods that support human health and environmental risk assessment of engineered nanomaterials (ENMs) has attracted great interest because the application of these methods enables us to fill existing experimental data gaps. However, considering the high degree...

Introduction to the Fast Multipole Method: Topics in Computational Biophysics, Theory, and Implementation

1st Edition

Victor Anisimov, James J.P. Stewart
December 09, 2019

Introduction to the Fast Multipole Method introduces the reader to the theory and computer implementation of the Fast Multipole Method. It covers the topics of Laplace’s equation, spherical harmonics, angular momentum, the Wigner matrix, the addition theorem for solid harmonics, and lattice...

Solved and Unsolved Problems of Structural Chemistry

1st Edition

Milan Randic, Marjana Novic, Dejan Plavsic
November 18, 2019

Solved and Unsolved Problems of Structural Chemistry introduces new methods and approaches for solving problems related to molecular structure. It includes numerous subjects such as aromaticity—one of the central themes of chemistry—and topics from bioinformatics such as graphical and numerical...

The Mathematical Principles of Scale Relativity Physics: The Concept of Interpretation

1st Edition

Nicolae Mazilu, Maricel Agop, Ioan Merches
September 16, 2019

  The Mathematical Principles of Scale Relativity Physics: The Concept of Interpretation explores and builds upon the principles of Laurent Nottale’s scale relativity. The authors address a variety of problems encountered by researchers studying the dynamics of physical systems. It explores...

Computer-Aided Design of Antimicrobial Lipopeptides as Prospective Drug Candidates

1st Edition

Jujjvarapu Satya Eswari, Swasti Dhagat, Manisha Yadav
September 11, 2019

Increase in antibiotic resistance has forced researchers to develop new drugs against microorganisms. Lipopeptides are produced as secondary metabolites by some microorganisms. Computer-aided Design of Antimicrobial Lipopeptides as Prospective Drug Candidates provides the identification of novel...

Introductory Organic Chemistry and Hydrocarbons: A Physical Chemistry Approach

1st Edition

Caio Lima Firme
September 05, 2019

A novel proposal for teaching organic chemistry based on a broader and simplified use of quantum chemistry theories and notions of some statistical thermodynamic concepts aiming to enrich the learning process of the organic molecular properties and organic reactions. A detailed physical chemistry...

Quantum Mechanics: A Fundamental Approach

1st Edition

K. Kong Wan
June 25, 2019

The mathematical formalism of quantum theory in terms of vectors and operators in infinite-dimensional complex vector spaces is very abstract. The definitions of many mathematical quantities used do not seem to have an intuitive meaning, which makes it difficult to appreciate the mathematical...

Biomembrane Simulations: Computational Studies of Biological Membranes

1st Edition

Max L. Berkowitz
June 18, 2019

Due to recent advancements in the development of numerical algorithms and computational hardware, computer simulations of biological membranes, often requiring use of substantial computational resources, are now reaching a mature stage. Since molecular processes in membranes occur on a multitude of...

Low-Energy Electrons: Fundamentals and Applications

1st Edition

Oddur Ingólfsson
April 23, 2019

Low-energy electrons are ubiquitous in nature and play an important role in natural phenomena as well as many potential and current industrial processes. Authored by 16 active researchers, this book describes the fundamental characteristics of low-energy electron–molecule interactions and their...

Chemical Science and Engineering Technology: Perspectives on Interdisciplinary Research

1st Edition

Devrim Balköse, Ana Cristina Faria Ribeiro, A. K. Haghi, Suresh C. Ameta, Tanmoy Chakraborty
April 04, 2019

One of the major areas of emphasis in the field of in chemical science and engineering technology in recent years has been interdisciplinary research, a trend that promises new insights and innovations rooted in cross-disciplinary collaboration. This volume is designed for stepping beyond...

A Different Thermodynamics and its True Heroes

1st Edition

Evgeni B. Starikov
April 01, 2019

Modern thermodynamics is a unique but still not a logically self-consistent field of knowledge. It has a proven universal applicability and significance but its actual potential is still latent. The development of the foundations of thermodynamics was in effect non-stop but absolutely no one has...