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Este texto, dirigido a estudiantes y profesores, es el resultado de una dilatada experiencia docente. Recoge, en los quince capítulos de que consta, una serie de problemas resueltos, de diferente grado de dificultad, sobre los tópicos más habituales en las citadas materias, ofreciendo al alumno una valiosa ayuda en el proceso de autoaprendizaje. Cada capítulo contiene, además, un breve resumen de los conceptos más relevantes, necesarios para la resolución de los problemas planteados.
Quantum chemistry --- Quantum chemistry. --- Molecular spectroscopy.
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Assuming no prior knowledge of theoretical chemistry, this volume offers a systematic account of the large body of quantum chemical calculations that have appeared in hydrogen bonding literature.
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Density Functional Theory (DFT) is a powerful technique for calculating and comprehending the molecular and electrical structure of atoms, molecules, clusters, and solids. Its use is based not only on the capacity to calculate the molecular characteristics of the species of interest but also on the provision of interesting concepts that aid in a better understanding of the chemical reactivity of the systems under study. This book presents examples of recent advances, new perspectives, and applications of DFT for the understanding of chemical reactivity through descriptors forming the basis of Conceptual DFT as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic, social, and industrial interest.
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Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. From the Schroedinger equation to electronic and nuclear motion to intermolecular interactions, this book covers the primary quantum underpinnings of chemical systems. The structure of the book (a TREE-form) emphasizes the logical relationships among various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists an
Quantum chemistry. --- Chemistry, Quantum --- Chemistry, Physical and theoretical --- Quantum theory --- Excited state chemistry --- Quantum chemistry
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This book provides a comprehensive account, from first principles, of the methods of numerical quantum mechanics, beginning with formulations and fundamental postulates. The development continues with that of the Hamiltonian and angular momentum operators, and with methods of approximating the solutions of the Schroedinger equation with variational and perturbation methods.Chapter 3 is a description of the Hartree-Fock self-consistent field method, which is developed systematically for atoms. The Born-Oppenheimer approximation is introduced, and the numerical methods presented one by one there
Quantum chemistry --- Quantum chemistry. --- Chemistry, Quantum --- Chemistry, Physical and theoretical --- Quantum theory --- Excited state chemistry --- Mathematics.
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Quantum chemistry --- Quantum chemistry. --- Chemistry, Quantum --- Chemistry, Physical and theoretical --- Quantum theory --- Excited state chemistry
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Computational Quantum Chemistry removes much of the mystery of modern computer programs for molecular orbital calculations by showing how to develop Excel spreadsheets to perform model calculations and investigate the properties of basis sets. Using the book together with the CD-ROM provides a unique interactive learning tool. In addition, because of the integration of theory with working examples on the CD-ROM, the reader can apply advanced features available in the spreadsheet to other applications in chemistry, physics, and a variety of disciplines that require the solution
Quantum chemistry --- Gaussian basis sets (Quantum mechanics) --- Data processing.
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