Theoretical and Computational Chemistry – serie
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29 produkter
Properties and Functionalization of Graphene
A Computational Chemistry Approach
Av Dinadayalane Tandabany, Frank Hagelberg
Häftad, 2022
2214 kr
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Properties and Functionalization of Graphene: Computational Chemistry Approaches, Volume 21 shows how computational chemistry can be used to explore molecular interactions when modeling and manipulating graphene's properties for varied applications. Sections compare results and experimental …
Molecular Modeling of the Sensitivities of Energetic Materials
Häftad, 2022
2214 kr
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Molecular Modeling of the Sensitivities of Energetic Materials, Volume 22 introduces experimental aspects, explores the relationships between sensitivity, molecular structure and crystal structure, discusses insights from numerical simulations, and highlights applications of these approaches to the …
The Crystalline States of Organic Compounds
Häftad, 2021
2214 kr
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The Crystalline States of Organic Compounds is a broad survey of the techniques by which molecular crystals are investigated, modeled, and applied, starting with the fundamentals of intra- and intermolecular bonding supplemented by a concise tutorial on present-day diffraction methods, then …
Density Functional Theory
Current Trends and Applications
Häftad, 2025
2189 kr
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Density Functional Theory: Current Trends and Applications first examines the foundational knowledge surrounding DFT, examining some of its key concepts, such as the Thomas-Fermi model and the Hohenberg-Kohn-Sham theory; looking at the wealth of exchange-correlation functionals; and the advantages …
Python for Quantum Chemistry
A Full Stack Programming Guide
Av Qiming Sun
Häftad, 2025
1611 kr
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Quantum chemistry requires ever higher computational performance, with more and more sophisticated and dedicated Python scripts being required to solve challenging problems. Although resources for basic use of Python are widely (and often freely) available online and in literature, truly cohesive …
Cheminformatics with Python
Av Hongmei Lu, Ming Wen
Häftad, 2026
2086 kr
Kommande
Cheminformatics with Python provides a ground-up, practical introduction that helps reader make effective use of the software. In four parts, including programming, data, methods, and applications, the book provides a brief introduction to Python language and related scientific computing, …
A Beginner's Guide to Computational Chemistry
Methods and Applications
Av John M. Galbraith, T. Daniel Crawford
Häftad, 2027
1573 kr
Kommande
A Beginner's Guide to Computational Chemistry: Methods and Applications provides a basic discussion of computer functionality through operating systems, system administration, and programming followed by a look at key computational methods for electronic structure methods and molecular mechanics, …
Computational Modelling Approaches to Energy Storage Materials
Operating Mechanisms, State-of-the-Art Methods, and Applications to the Atomistic Modelling of Batteries and Capacitors
Av Daniele Fazzi, Marco Marazzi
Häftad, 2026
2086 kr
Kommande
One of the most important goals in sustainable energy management is the design of new energy storage materials capable of increasing battery performance, durability, and at the same time, taking up the global challenge of increasing the energy saving capabilities through sustainable solutions. …
Theoretical and Physical Chemistry of Triel Bonding
Properties, Mechanisms, and Catalysis
Häftad, 2025
2086 kr
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Theoretical and Physical Chemistry of Triel Bonding: Properties, Mechanisms, and Catalysis explores triel and their compounds, providing a detailed analysis of their molecular and electronic structures, areas often disputed and controversial. It offers a comprehensive description and explanation, …
Metamorphosis of Computational Chemistry Driven by Artificial Intelligence and Industry 5.0
Av Garikapati Narahari Sastry, Hridoy Jyoti Mahanta m. fl.
Häftad, 2027
2086 kr
Kommande
Metamorphosis of Computational Chemistry Driven by Artificial Intelligence and Industry 5.0 explores the cutting-edge synergy among Computational Chemistry, Artificial Intelligence (AI), and the emerging paradigm of Industry 5.0. The book offers a comprehensive, introductory overview of how …
Computational Modeling for Advanced Photovoltaics
Materials, Interfaces, and Phenomena for Beyond-Silicon Solar Cells
Av Sergei Manzhos, Giacomo Giorgi m. fl.
Häftad, 2027
2419 kr
Kommande
The need to develop innovative solar cell technologies beyond traditional silicon is becoming ever more central to efficient and scalable solar-to-electrical energy conversion. Computational Modeling for Advanced Photovoltaics: Materials, Interfaces, and Phenomena for Beyond-Silicon Solar Cells …
Quantum Algorithms for Molecular Systems
Av Joonsuk Huh, Hyuk-Yong Kwon m. fl.
Häftad, 2027
2419 kr
Kommande
Quantum computing is revolutionizing our approach to solving complex problems in physics, chemistry, and biology. Among its most promising applications is the ability to determine quantum ground states-essential for understanding the fundamental properties of molecular systems, materials, and …
Introduction to Computational Electrochemistry
Modelling Methods and Applications in Interfacial Phenomena, Electrocatalysis, and Energy Storage
Av Hyungjun Kim, Stefan Ringe m. fl.
Häftad, 2027
2419 kr
Kommande
Introduction to Computational Electrochemistry: Modelling Methods and Applications in Interfacial Phenomena, Electrocatalysis, and Energy Storage addresses the various methodologies and intricate processes involved in electrochemical energy interconversion. Recent advancements in incorporating both …
Computational Molecular Biology
Inbunden, 1999
4244 kr
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This book covers applications of computational techniques to biological problems. These techniques are based by an ever-growing number of researchers with different scientific backgrounds - biologists, chemists, and physicists. The rapid development of molecular biology in recent years has been …
Theoretical Biochemistry
Processes and Properties of Biological Systems
Inbunden, 2001
3728 kr
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Theoretical chemistry has been an area of tremendous expansion and development over the past decade; from an approach where we were able to treat only a few atoms quantum mechanically or make fairly crude molecular dynamics simulations, into a discipline with an accuracy and predictive power that …
Valence Bond Theory
Av David Cooper
Inbunden, 2002
4244 kr
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Valence bond (VB) theory, which builds the descriptions of molecules from those of its constituent parts, provided the first successful quantum mechanical treatments of chemical bonding. Its language and concepts permeate much of chemistry, at all levels. Various modern formulations of VB theory …
Relativistic Electronic Structure Theory - Fundamentals
Inbunden, 2002
4244 kr
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The first volume of this two part series is concerned with the fundamental aspects of relativistic quantum theory, outlining the enormous progress made in the last twenty years in this field. The aim was to create a book such that researchers who become interested in this exciting new field find it …
Relativistic Electronic Structure Theory
Part 2. Applications
Inbunden, 2004
3864 kr
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The field of relativistic electronic structure theory is generally not part of theoretical chemistry education, and is therefore not covered in most quantum chemistry textbooks. This is due to the fact that only in the last two decades have we learned about the importance of relativistic effects in …
Computational Materials Science
Av Jerzy Leszcynski, Jerzy Leszcynski
Inbunden, 2004
2654 kr
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Computational tools have been permanently deposited into the toolbox of theoretical chemists. The impact of new computational tools can hardly be overestimated, and their presence in research and applications is overwhelming. Theoretical methods such as quantum mechanics, molecular dynamics, and …
Energetic Materials
Part 2. Detonation, Combustion
Inbunden, 2003
2696 kr
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This volume provides an overview of current research and recent advances in the area of energetic materials, focusing on explosives and propellants. The contents and format reflect the fact that theory, experiment and computation are closely linked in this field. The challenge of developing …
Computational Photochemistry
Inbunden, 2005
3901 kr
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Computational Photochemistry, Volume 16 provides an overview of general strategies currently used to investigate photochemical processes. Whilst contributing to establishing a branch of computational chemistry that deals with the properties and reactivity of photoexcited molecules, the book also …
Theoretical Aspects of Chemical Reactivity
Inbunden, 2006
2638 kr
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Theoretical Aspects of Chemical Reactivity provides a broad overview of recent theoretical and computational advancements in the field of chemical reactivity. Contributions have been made by a number of leaders in the field covering theoretical developments to applications in molecular systems and …
Molecular and Nano Electronics: Analysis, Design and Simulation
Inbunden, 2006
2253 kr
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The aim of Molecular and Nano Electronics: Analysis, Design and Simulation is to draw together contributions from some of the most active researchers in this new field in order to illustrate a theory guided-approach to the design of molecular and nano-electronics. The field of molecular and …
Nanomaterials: Design and Simulation
Av Perla Balbuena, Jorge M. Seminario
Inbunden, 2006
2574 kr
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Over the past few decades, several approaches have been developed for designing nano-structured or molecularly-structured materials. These advances have revolutionized practically all fields of science and engineering, providing an additional design variable, the feature size of the …
Quantitative Treatments of Solute/Solvent Interactions
Inbunden, 1994
724 kr
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The primary objective of this volume, the first in a new series entitled Theoretical and Computational Chemistry, is to survey some effective approaches to understanding, describing and predicting ways in which solutes and solvents interact and the effects they have upon each other. The treatment …
Molecular Electrostatic Potentials
Concepts and Applications
Av J.S. Murray, K. Sen
Inbunden, 1996
3177 kr
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Over the past 25 years, the molecular electrostatic potential has become firmly established as an effective guide to molecular interactions. With the recent advances in computational technology, it is currently being applied to a variety of important chemical and biological systems. Its range of …
Recent Developments and Applications of Modern Density Functional Theory
Inbunden, 1996
4439 kr
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The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is described in this volume. Knowing the behavior of atoms and molecules provides a sure avenue for the design of new materials with specific features and …
Theoretical Organic Chemistry
Av C. P�rk�nyi
Inbunden, 1997
3279 kr
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This volume is devoted to the various aspects of theoretical organic chemistry. In the nineteenth century, organic chemistry was primarily an experimental, empirical science. Throughout the twentieth century, the emphasis has been continually shifting to a more theoretical approach. Today, …
Molecular Dynamics
From Classical to Quantum Methods
Av Perla Balbuena, Jorge M. Seminario
Inbunden, 1999
5384 kr
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The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics …
