Primer density functional theory (7 Ergebnisse)
- Hardcover
Anbieter: Better World Books Ltd, Dunfermline, Vereinigtes KönigreichBetter World Books Ltd
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Zustand: Very Good. Former library copy. Pages intact with possible writing/highlighting. Binding strong with minor wear. Dust jackets/supplements may not be included. Includes library markings. Stock photo provided. Product includes identifying sticker. Better World Books: Buy Books. Do Good.
- Softcover
Anbieter: Ria Christie Collections, Uxbridge, Vereinigtes KönigreichRia Christie Collections
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EUR 73,58
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Zustand: New. In.
- Hardcover
Anbieter: Ria Christie Collections, Uxbridge, Vereinigtes KönigreichRia Christie Collections
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Zustand: New. In.
- Hardcover
Anbieter: Antiquariat Bookfarm, Löbnitz, DeutschlandAntiquariat Bookfarm
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EUR 61,10
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Hardcover. Zustand: Gut. Ex-library in GOOD condition with library-signature and stamp(s). Some traces of use. Ehem. Bibliotheksexemplar mit Signatur und Stempel. GUTER Zustand, ein paar Gebrauchsspuren. R-17372 9783540030836 Sprache: Englisch Gewicht in Gramm: 550.
Sprache: Englisch
Verlag: Independently Published Jun 2026, 2026
Serie: Buch 3 von 3 - Quantum Frontiers: Light, Matter, and AI Plain English Series
- Softcover
Anbieter: AHA-BUCH GmbH, Einbeck, DeutschlandAHA-BUCH GmbH
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EUR 42,00
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Taschenbuch. Zustand: Neu. Neuware - Computational chemistry has quietly become the engine behind modern chemical discovery, materials design, and molecular understanding. Yet for many chemists, the world of quantum calculations, molecular simulations, and high-performance computing still feels opaque, fragmented, or locked behi…nd specialist jargon and software manuals. This book offers a clear, structured path into computational chemistry, turning complex theory and algorithms into a practical toolkit that working chemists, graduate students, and researchers can actually use.Inside this book, readers will learn how to: - Understand the core principles of quantum chemistry that underpin modern electronic structure methods- Select appropriate levels of theory and basis sets for real-world molecular problems- Build reliable molecular models and prepare input files for major computational chemistry packages- Interpret energies, geometries, spectra, and other outputs with chemical insight rather than black-box trust- Design molecular dynamics and Monte Carlo simulations that answer specific mechanistic questions- Integrate computational results with experimental data to strengthen hypotheses and guide new experiments- Optimize workflows using scripting, automation, and high-performance computing resources- Avoid common pitfalls in convergence, numerical stability, and misinterpretation of calculated properties- Apply computational tools across organic, inorganic, biological, and materials chemistry problemsAcross its chapters, the book walks through the full lifecycle of a computational chemistry project-from defining a chemically meaningful question, to choosing methods, setting up calculations, validating results, and communicating findings. Readers see how quantum mechanics, molecular mechanics, and statistical mechanics fit together, and how to move confidently between them when modeling reactions, noncovalent interactions, spectroscopy, or condensed-phase systems. The text emphasizes reproducible, transparent workflows: how to document choices, track parameters, and structure projects so that results can be revisited, extended, or shared with collaborators. Practical examples illustrate how to use widely available software and libraries without turning the book into a tool-specific manual, keeping the focus on transferable concepts and strategies. Whether you are a bench chemist looking to add predictive modeling to your toolbox, a graduate student preparing for research in theory and simulation, or a scientist in industry seeking to accelerate discovery with computation, this book provides a grounded, realistic roadmap. It shows how computational chemistry can move from occasional, mysterious calculations to a routine, reliable partner in everyday chemical thinking and decision-making.
- Softcover
Anbieter: AHA-BUCH GmbH, Einbeck, DeutschlandAHA-BUCH GmbH
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EUR 80,15
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Taschenbuch. Zustand: Neu. Druck auf Anfrage Neuware - Printed after ordering - Density functional theory (DFT) is by now a well-established method for tackling the quantum mechanics of many-body systems. Originally applied tocompute properties of atoms and simple molecules, DFT has quickly become a work horse for more complex a…pplications in the chemical and materials sciences. The present set of lectures, spanning the whole range from basic principles to relativistic and time-dependent extensions of the theory, is the ideal introduction for graduate students or nonspecialist researchers wishing to familiarize themselves with both the basic and most advanced techniques in this field.
- Hardcover
Anbieter: AHA-BUCH GmbH, Einbeck, DeutschlandAHA-BUCH GmbH
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EUR 81,73
EUR 62,91 VersandVersand von Deutschland nach USAAnzahl: 1 verfügbar
Buch. Zustand: Neu. Druck auf Anfrage Neuware - Printed after ordering - Density functional theory (DFT) is by now a well-established method for tackling the quantum mechanics of many-body systems. Originally applied tocompute properties of atoms and simple molecules, DFT has quickly become a work horse for more complex applicat…ions in the chemical and materials sciences. The present set of lectures, spanning the whole range from basic principles to relativistic and time-dependent extensions of the theory, is the ideal introduction for graduate students or nonspecialist researchers wishing to familiarize themselves with both the basic and most advanced techniques in this field.
