Computational and Theoretical Chemistry

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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...

Applied Mathematical Models and Experimental Approaches in Chemical Science

Vladimir Ivanovitch Kodolov, Mikhail A. Korepanov
October 20, 2016

This new book focuses on nanomaterial development as well as investigations of combustion and explosion processes. It presents valuable information on the modeling of processes and on quantum chemical calculations and leading-edge research from around the world in this dynamic field, focusing on...

Microwave Absorbing Materials

Yuping Duan, Hongtao Guan
September 09, 2016

With the phenomenal development of electromagnetic wave communication devices and stealth technology, electromagnetic wave absorbing materials have been attracting attention as antielectromagnetic interference slabs, stealth materials, self-concealing technology, and microwave darkrooms. This book...

Bond Orders and Energy Components: Extracting Chemical Information from Molecular Wave Functions

István Mayer
September 01, 2016

While modern computational methods can provide us with the wave function of a molecule in numerical form, most computer programs lack the sophisticated tools needed to extract chemical concepts from these wave functions. Saving researchers vast time and potential confusion, this volume collects and...

Research Methodology in Chemical Sciences: Experimental and Theoretical Approach

Tanmoy Chakraborty, Lalita Ledwani
May 26, 2016

Recent Methodology in Chemical Sciences provides an eclectic survey of contemporary problems in experimental, theoretical, and applied chemistry. This book covers recent trends in research with the different domain of the chemical sciences. The chapters, written by knowledgeable researchers,...

Quantum Nanochemistry - Five Volume Set

Mihai V. Putz
May 13, 2016

This new 5-volume set presents in a balanced yet progressive manner the fundamental and advanced concepts, principles, and models of quanta, atoms, molecules, solids, and crystal and chemical-biological interaction in cells. It also addresses the first and novel combinations and applications in...

Chemometrics Applications and Research: QSAR in Medicinal Chemistry

Andrew G. Mercader, Pablo R. Duchowicz, P. M. Sivakumar
March 28, 2016

This important new book provides innovative material, including peer-reviewed chapters and survey articles on new applied research and development, in the scientifically important field of QSAR in medicinal chemistry. QSAR is a growing field because available computing power is continuously...

Quantum Nanochemistry, Volume Four: Quantum Solids and Orderability

Mihai V. Putz
March 24, 2016

Volume 4 of the 5-volume Quantum Nanochemistry covers quantum (physical) chemical theory of solids and orderability and addresses the electronic order problems in the solid state viewed as a huge molecule in special quantum states, including also the bondonic treatment of the graphene nano-ribbons,...

Quantum Nanochemistry, Volume Five: Quantum Structure-Activity Relationships (Qu-SAR)

Mihai V. Putz
March 24, 2016

Volume 5 of the 5-volume Quantum Nanochemistry focuses on modeling and predicting of the enzyme kinetics and quantitative structure-activity relationships. It reveals the quantum implications to bio-organic and bio-inorganic systems, to enzyme kinetics, and to pharmacophore binding sites of...

Quantum Nanochemistry, Volume One: Quantum Theory and Observability

Mihai V. Putz
March 21, 2016

Volume 1 of the 5-volume Quantum Nanochemistry set presents an overall perspective of nuclear, atomic, molecular, and solids structures, and the observability and quantum properties as based on the quantum principles in their various levels of applications, from Planck, Bohr, Einstein, Schrödinger,...