Principles applications density functional (46 resultados)

2004. 16 x 24 cm. X, 244 S. X, 244 p. Hardcover. Versand aus Deutschland / We dispatch from Germany via Air Mail. Einband bestoßen, daher Mängelexemplar gestempelt, sonst sehr guter Zustand. Imperfect copy due to slightly bumped cover, apart from this in very good condition. Stamped. (Structure and Bonding). Sprache: Englisch.…

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Condición: New. This is a Brand-new US Edition. This Item may be shipped from US or any other country as we have multiple locations worldwide.

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Condición: Used. pp. 212.

Condición: New. This is a Brand-new US Edition. This Item may be shipped from US or any other country as we have multiple locations worldwide.

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Condición: Used. pp. 212 Illus.

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Condición: Used. pp. 212.

Hardcover. Condición: gut. 2004. Principles and Applications of Density Functional Theory in Inorganic Chemistry I In deutscher Sprache. pages.

Condición: New. In English.

Condición: New. In English.

Condición: Used. pp. 260.

Condición: Used. pp. 260 Illus.

Condición: New. pp. 208.

Buch. Condición: Neu. Druck auf Anfrage Neuware - Printed after ordering - The Calculation of NMR Parameters in Transition Metal Complexes.- Excitation Energies of Metal Complexes with Time-dependent Density Functional Theory.- Applications of Hybrid DFT/Molecular Mechanics to Homogeneous Catalysis.- DFT Computation of Relative Spin-State Energetics of Transition Metal Compounds.…

Condición: Used. pp. 260.

Paperback. Condición: Brand New. 208 pages. 9.25x6.10x0.47 inches. In Stock.

Buch. Condición: Neu. Neuware - Density Functional Theory (DFT) is a quantum mechanical modelling method, used in physics and chemistry to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. This book provides current research in the study of the principles, applications and analysis of Density Functional Theory (DFT). Topics discussed include density functional treatment of interactions and chemical reactions at interfaces; applications of DFT calculations to lithium carbenoids and magnesium carbenoids; thermoelectric properties of low-dimensional materials by DFT; using DFT computations on the radical scavenging activity studies of natural phenolic compounds; polarisability of C60/C70 fullerene [2+1]- and [1+1]-adducts; DFT application to the calculation of properties of di- and trimethylnaphthalenes; transport calculations of organic materials; the evolution of DFT; the capabilities of DFT for materials design of alloys; and the fundamentals of energy density functionality in nuclear physics.…

Condición: New. In English.

Condición: New. In English.

Taschenbuch. Condición: Neu. Druck auf Anfrage Neuware - Printed after ordering - The Calculation of NMR Parameters in Transition Metal Complexes.- Excitation Energies of Metal Complexes with Time-dependent Density Functional Theory.- Applications of Hybrid DFT/Molecular Mechanics to Homogeneous Catalysis.- DFT Computation of Relative Spin-State Energetics of Transition Metal Compounds.…

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Taschenbuch. Condición: Neu. Druck auf Anfrage Neuware - Printed after ordering - It is difficult to overestimate the impact that density functional theory has had on computational quantum chemistry over the last two decades. Indeed, this period has seen it grow from little more than a theoreticalcuriosity to become a central tool in the computational chemist s armoury. Arguably no area of ch- istry has benefited more from the meteoric rise in density functional theory than inorganic chemistry. the ability to obtainreliable results in feasible ti- scales on systems containing heavy elements such as the d and f transition - tals has led to an enormous growth in computational inorganic chemistry. The inorganic chemical literature reflects this growth; it is almost impossible to open a modern inorganic chemistry journal without finding several papers devoted exclusively or in part to density functional theory calculations. The real imp- tance of the rise in density functional theory in inorganic chemistry is undou- edly the much closer synergy between theory and experiment than was p- viously posible. In these volumes, world-leading researchers describe recent developments in the density functional theory and its applications in modern inorganic and b- inorganic chemistry. These articles address key issues key issues in both sol- state and molecular inorganic chemistry, such as spectroscopy, mechanisms, catalysis, bonding and magnetism. The articles in volume I are more focussed on advances in density functional methodogy, while those in Volume II deal more with applications, although this is by no means a rigid distinction.…