Quantum Systems in Chemistry and Physics - novo libro

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Página de detalhes modificada pela última vez em 2023-06-28T14:07:37+01:00 (Lisbon)
Número ISBN/EAN: 9400752970

Número ISBN - Ortografia alternativa:
94-007-5297-0, 978-94-007-5297-9
Ortografia alternativa e termos de pesquisa relacionados:
Autor do livro: nishikawa kiyoshi, pio, barrio, erkki, delgado
Título do livro: applications chemistry, quantum chemistry, progress physics

Dados da editora

Autor: Kiyoshi Nishikawa; Jean Maruani; Erkki J. Brändas; Gerardo Delgado-Barrio; Piotr Piecuch
Título: Progress in Theoretical Chemistry and Physics; Quantum Systems in Chemistry and Physics - Progress in Methods and Applications
Editora: Springer; Springer Netherland
574 Páginas
Ano de publicação: 2012-12-12
Dordrecht; NL
Língua: Inglês
309,23 € (DE)
317,90 € (AT)
354,00 CHF (CH)
Available
XXII, 574 p.

EA; E107; eBook; Nonbooks, PBS / Chemie/Theoretische Chemie; Quanten- und theoretische Chemie; Verstehen; 16th International Workshop on Quantum Systems; Atoms and Molecules; Complexes and Clusters; Surfaces and Interfaces (CCSI); Computational Chemistry, Physics and Biology (CCPB); Concepts and Methods in Quantum Chemistry (CMQC); Condensed Matter; Condensed Matter Systems; Molecular Structure Dynamics, and Spectroscopy (MSDS); Molecular and Nano-Materials in Electronics and Biology (MNEB); Quantum Chemistry; Reactive Collisions and Chemical Reactions (RCCR); in Chemistry and Physics (QSCP-XVI); in Strong Electric and Magnetic Fields (AMSF); B; Theoretical Chemistry; Physical Chemistry; Quantum Physics; Condensed Matter Physics; Chemistry and Materials Science; Physikalische Chemie; Quantenphysik (Quantenmechanik und Quantenfeldtheorie); Physik der kondensierten Materie (Flüssigkeits- und Festkörperphysik); BB

The volume discusses the state of the art, new trends, and the future of methods in molecular quantum mechanics and their applications to a wide range of problems in physics, chemistry, and biology. The breadth and depth of the scientific topics discussed during QSCP-XVI appears in the classification of the contributions in six parts:

VI. Biosystems.

is written for advanced graduate students as well as for professionals in theoretical chemical physics and physical chemistry. The book covers current scientific topics in molecular, nano, material, and bio sciences and provides insights into methodological developments and applications of quantum theory in physics, chemistry, and biology that have become feasible at end of 2011.

PART I. Fundamental Theory.- The Relativistic Kepler Problem and Gödel’s Paradox.- "The Dirac Electron: Spin, Zitterbewegung, the Compton Wavelength, and the Kinetic Foundation of Rest Mass".- Molecular Parity Violation and Chirality: the Asymmetry of Life and the Symmetry Violations of Physics.- PART II. Molecular Processes.- Application of Density Matrix Method to Ultrafast Processes.- Quantum Master Equation Study of Electromagnetically Induced Transparency in Dipole-Coupled Dimer Models.- Laser-Induced Electronic and Nuclear Coherent Motions in Chiral Aromatic Molecules.- Simulation of Nuclear Dynamics of C60: from Vibrational Excitation by Near-IR Femtosecond Laser Pulses to Subsequent Nanosecond Rearrangement and Fragmentation.- Systematics and Prediction in Franck-Condon Factors.- Electron Momentum Distribution and Atomic Collisions.- Ab initio Path Integral Molecular Dynamics: Simulations of F2H− and F2H+.- Relativistic Energy Approach to Cooperative Electron -Nuclear Processes: NEET Effect.- Advanced Relativistic Energy Approach to Radiative Decay Processes in Multielectron Atoms and Multicharged Ions.- PART III. Molecular Structure.- "Solving the Schrödinger Equation for the Hydrogen Molecular Ion in a Magnetic Field using the Free-Complement Method".- Description of Core Ionized and Excited States by Density Functional Theory and Time-Dependent Density Functional Theory.- Intermolecular Potentials of the Carbon Tetrachloride and Trifluoromethane Dimers Calculated with Density Functional Theory.- Ab-initio study of the Potential Energy Surface and Stability of the Li2+(X2Σg+) Alkali Dimer in Interaction with the Xenon Atom.- Validation of Quantum Chemical Calculations for Sulfonamide Geometrical Parameters.- Approximate Spin Projection for Geometry Optimization of Biradical Systems – Case Studies of Through-Space and Through-Bond Systems.- PART IV. Molecular Properties.- DFT Calculations of the Hetero-Junction Effect for Precious MetalCluster Catalysts.- Luminescence Wavelengths and Energy Level Structure of Binuclear Copper Complexes and Related Metal Complexes.- Valence XPS, IR, and Solution 13C NMR Spectral Analysis of Representative Polymers by Quantum Chemical Calculations.- PART V. Condensed Matter.- Quantum Decoherence at the Femtosecond Level in Liquids and Solids Observed in Neutron Compton Scattering.- Variational Path Integral Molecular Dynamics Study of Small Para-Hydrogen Clusters.- Origin of Antiferromagnetism in Molecular and Periodic Systems in the Original KohnSham Local Density Approximation.- Calculation of Magnetic Properties and Spectroscopic Parameters of Manganese Clusters with Density Functional Theory.- Density Functional Study of Manganese Complexes: Protonation Effects on Geometry and Magnetism.- Depth Profile Assignments of nm and mm Orders by Quantum Chemical Calculations for Chitosan Films Modified by Kr+ Beam Bombardment.- PART VI. Biosystems.- Color Tuning in Human Cone Visual Pigments: the Role of the Protein Environment.- Free Energy of Cell-Penetrating Peptide through Lipid Bilayer Membrane: Coarse-Grained Model Simulation.- Density Functional Study of the Origin of the Strongly Delocalized Electronic Structure of the CuA Site in Cytochrome c Oxidase.- The Potentials of the Atoms around Mg2+ in the H-ras GTP and GDP Complexes.- Molecular Dynamics Study of Glutathione S-Transferase: Structure and Binding Character of Glutathione.- Designing the Binding Surface of Proteins to Construct Nano-Fibers.

The volume discusses the state of the art, new trends, and the future of methods in molecular quantum mechanics and their applications to a wide range of problems in physics, chemistry, and biology. The breadth and depth of the scientific topics discussed during QSCP-XVI appears in the classification of the contributions in six parts:

VI. Biosystems.

is written for advanced graduate students as well as for professionals in theoretical chemical physics and physical chemistry. The book covers current scientific topics in molecular, nano, material, and bio sciences and provides insights into methodological developments and applications of quantum theory in physics, chemistry, and biology that have become feasible at end of 2011.