Annual Reports in Computational Chemistry: Annual Reports in Computational Chemistry, cartea 13
David A. Dixonen Limba Engleză Hardback – 29 aug 2017
Topics covered in this series include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists.
- Includes timely discussions on quantum chemistry and molecular mechanics
- Covers force fields, chemical education and more
- Presents the latest in chemical education and applications in both academic and industrial settings
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Specificații
ISBN-13: 9780444639400
ISBN-10: 0444639403
Pagini: 292
Dimensiuni: 152 x 229 x 21 mm
Editura: ELSEVIER SCIENCE
Seria Annual Reports in Computational Chemistry
ISBN-10: 0444639403
Pagini: 292
Dimensiuni: 152 x 229 x 21 mm
Editura: ELSEVIER SCIENCE
Seria Annual Reports in Computational Chemistry
Public țintă
Researchers and students interested in computational chemistry as well as computational chemists and chemists interested in using computational approaches to address chemical problemsCuprins
Section A: Quantum Chemistry - Weak and Non-Bonded Interactions
1. Benchmark Databases of Intermolecular Interaction Energies: Design, Construction, and Significance
Konrad Patkowski
2. Dissociation in Binary Acid/Base Clusters: An Examination of Inconsistencies Introduced Into the Many-Body Expansion by Naïve Fragmentation Schemes
Gregory S. Tschumper, Thomas L. Ellington and Sarah N. Johnson
3. The Quantum Chemical Study of Chemical Reactions at Extreme High Pressure by Means of the Extreme-Pressure Polarizable Continuum Model
Roberto Cammi
Section B: Quantum Chemistry - Novel Approaches for Understanding Bonding
4. Interpreting Bonding and Spectra With Correlated, One-Electron Concepts From Electron Propagator Theory
J. Vincent Ortiz
Section C: Quantum Chemistry - Periodic Simulations
5. Plane–Wave DFT Methods for Chemistry
Eric J. Bylaska
Section D: Biochemical Simulations - Molecular Dynamics
6. Gaussian Accelerated Molecular Dynamics: Theory, Implementation, and Applications
Yinglong Miao and J. Andrew McCammon
1. Benchmark Databases of Intermolecular Interaction Energies: Design, Construction, and Significance
Konrad Patkowski
2. Dissociation in Binary Acid/Base Clusters: An Examination of Inconsistencies Introduced Into the Many-Body Expansion by Naïve Fragmentation Schemes
Gregory S. Tschumper, Thomas L. Ellington and Sarah N. Johnson
3. The Quantum Chemical Study of Chemical Reactions at Extreme High Pressure by Means of the Extreme-Pressure Polarizable Continuum Model
Roberto Cammi
Section B: Quantum Chemistry - Novel Approaches for Understanding Bonding
4. Interpreting Bonding and Spectra With Correlated, One-Electron Concepts From Electron Propagator Theory
J. Vincent Ortiz
Section C: Quantum Chemistry - Periodic Simulations
5. Plane–Wave DFT Methods for Chemistry
Eric J. Bylaska
Section D: Biochemical Simulations - Molecular Dynamics
6. Gaussian Accelerated Molecular Dynamics: Theory, Implementation, and Applications
Yinglong Miao and J. Andrew McCammon