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This study, the first comprehensive account of Erich Hückel's career, examines his scientific work as well as his importance for the emergence of quantum chemistry as an independent discipline in Germany during the 1930s. Hückel began his career by studying quantum physics in Göttingen, but his background in chemistry led him to take up pioneering research on the physics of chemical bonding. Drawing on a variety of sources, Andreas Karachalios offers a probing account of fast-breaking developments in quantum theory that paved the way for Hückel's research. In Göttingen and later in Leipzig, Hückel interacted with leading figures not only in quantum physics and physical chemistry but also with others in nearby fields, including organic chemistry and mathematics. During his later career in Marburg, Hückel clashed with Linus Pauling over the properties of the benzine molecule. In order to appreciate this controversy, Karachalios gives a brief account of the mathematical formalism of spin invariants, with both Hückel and Pauling used in their analyses, though with different interpretations. This serves not only to clarify their differences but also to illustrate the importance of the quantum-mechanical theory of resonance for chemistry at this time.

Philosophy of science --- Physics --- Quantum chemistry --- Hückel, Erich

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Chemistry --- General and Others --- Polymers and Plastics --- Adsorption --- adsorption --- desorption --- surface chemistry --- materials science --- fluid dynamics --- Sorption --- Separation (Technology) --- Surface chemistry --- Physicochemistry --- Quantum chemistry

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This book proposes a completely unique reaction kinetics theory based on the uncertainty principle of quantum mechanics; the physical viewpoint and mathematical details for the theory construction are explained, and abundant applications of the theory mainly in materials science are described. The theory argues that physical systems on reaction are in a quantum-mechanically uncertain state, and that such systems will transition to new states after a finite duration time. Based on this theory, if the magnitude of the energy uncertainty, i.e., energy fluctuation of the system on reaction can be determined, we can calculate the reaction rates not only for the thermal activation processes but also for the non-thermal activation process such as mechanical, optical, electromagnetic, or other actions. Therefore, researchers or engineers who are involved in fields such as the discovery of new chemical substances, development of materials, innovation of manufacturing processes, and also everyone purely interested in kinetic methodology find this book very stimulating and motivating. .

Quantum mechanics. Quantumfield theory --- Solid state physics --- Metallurgy --- quantumfysica --- fysica --- metalen --- Chemical kinetics. --- Quantum chemistry. --- Condensed matter. --- Metals. --- Quantum physics. --- Reaction Kinetics. --- Quantum Chemistry. --- Phase Transition and Critical Phenomena. --- Metals and Alloys. --- Quantum Physics. --- Chemistry, Physical And Theoretical --- Condensed Matter --- Materials --- Quantum Theory --- Science --- Technology & Engineering

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This textbook covers the framework of first-principles analysis applied to materials using density functional theory (DFT). It provides a set of hands-on tutorials using the Quantum ESPRESSO package, an open-source software for DFT. The tutorials are well chosen, designed for maximum effectiveness while requiring a minimum of the reader’s time, and the book describes how the essential components are combined to create the practical applications based on the idea of modeling practical problems of materials. The book carefully explains how to prepare the platform to run the tutorials assisted by free software. This textbook is useful for students in experimental laboratories, for industrial researchers, and for those not majoring in theoretical studies but learning individually.

Chemistry --- Applied physical engineering --- Artificial intelligence. Robotics. Simulation. Graphics --- chemie --- mineralen (chemie) --- mijnbouw --- Density functionals. --- Materials science --- Electronic structure. --- Quantum chemistry --- Materials. --- Chemistry. --- Computer simulation. --- Density Functional Theory. --- Electronic Structure Calculations. --- Computational Materials Science. --- Computational Design Of Materials. --- Data processing. --- Computer programs.

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This is a new undergraduate textbook on physical chemistry by Horia Metiu published as four separate paperback volumes. These four volumes on physical chemistry combine a clear and thorough presentation of the theoretical and mathematical aspects of the subject with examples and applications drawn from current industrial and academic research. By using the computer to solve problems that include actual experimental data, the author is able to cover the subject matter at a practical level. The books closely integrate the theoretical chemistry being taught with industrial and laboratory practice. This approach enables the student to compare theoretical projections with experimental results, thereby providing a realistic grounding for future practicing chemists and engineers. Each volume of Physical Chemistry includes Mathematica® and Mathcad® Workbooks on CD-ROM.


Quantum theory --- Théorie quantique --- Mathematics --- Textbooks --- Problems, exercises, etc. --- Mathématiques --- Manuels d'enseignement supérieur --- Problèmes et exercices --- 541.12 --- 541.1 --- Chemical mechanics --- Physical chemistry --- 544.18 --- Quantum chemistry --- Chemical kinetics --- 541.1 Physical chemistry --- 544.18 Quantum chemistry --- 541.12 Chemical mechanics --- Théorie quantique --- Mathématiques --- Manuels d'enseignement supérieur --- Problèmes et exercices --- Cinétique chimique --- gassen --- entropie --- enthalpie --- hoofdwetten thermodynamica --- elektrolyten --- Thermodynamique --- Manuels --- 536.7 --- 536.7 Thermodynamics. Energetics --- Thermodynamics. Energetics --- Thermodynamics --- Chemistry, Physical and theoretical --- Dynamics --- Mechanics --- Physics --- Heat --- Heat-engines --- Quantum dynamics --- Quantum mechanics --- Quantum physics --- Chemical reaction, Kinetics of --- Chemical reaction, Rate of --- Chemical reaction, Velocity of --- Chemical reaction rate --- Chemical reaction velocity --- Kinetics, Chemical --- Rate of chemical reaction --- Reaction rate (Chemistry) --- Velocity of chemical reaction --- Chemical affinity --- Reactivity (Chemistry) --- Statistical mechanics --- Mechanics, Analytic --- Quantum statistics --- Statistical physics --- Physicochemistry --- fysicochemie --- thermodynamica --- Mécanique statistique --- Chimie physique et théorique --- Textbooks. --- Statistical mechanics - Textbooks --- Chemistry, Physical and theoretical - Problems, exercises, etc. --- Chemical kinetics - Mathematics - Textbooks --- Chemical kinetics - Problems, exercises, etc. --- Thermodynamics - Textbooks.