Quantum systems in physics, chemistry and biology : theory, interpretation and results /

Λεπτομέρειες βιβλιογραφικής εγγραφής
Άλλοι συγγραφείς: Jenkins, Samantha (Επιμελητής έκδοσης), Kirk, Steven R. (Επιμελητής έκδοσης), Maruani, Jean, 1937- (Επιμελητής έκδοσης), Brändas, Erkki (Επιμελητής έκδοσης)
Μορφή: Ηλ. βιβλίο
Γλώσσα:English
Έκδοση: [Place of publication not identified] : Academic Press, 2019.
Σειρά:Advances in quantum chemistry ; v. 78.
Θέματα:
Διαθέσιμο Online:Full Text via HEAL-Link
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245 0 0 |a Quantum systems in physics, chemistry and biology :  |b theory, interpretation and results /  |c edited by Samantha Jenkins, Steven R. Kirk, Jean Maruani, Erkki J. Brändas. 
264 1 |a [Place of publication not identified] :  |b Academic Press,  |c 2019. 
300 |a 1 online resource. 
336 |a text  |b txt  |2 rdacontent 
337 |a computer  |b c  |2 rdamedia 
338 |a online resource  |b cr  |2 rdacarrier 
490 1 |a Advances in quantum chemistry ;  |v volume 78 
500 |a Includes index. 
588 0 |a Online resource; title from PDF title page (ScienceDirect, viewed January 10, 2019). 
505 0 |a Front Cover; Advances in Quantum Chemistry; EDITORIAL BOARD; Quantum Systems in Physics, Chemistry and Biology -- Theory, Interpretation, and Results; Copyright; CONTENTS; CONTRIBUTORS; PREFACE; ANNIVERSARY JEAN MARUANI; One -- Molecular Foundation of Evolution; 1. INTRODUCTION; 2. COMMUNICATION SIMPLICITER; 3. COMPLEX ENOUGH PHYSICAL SYSTEMS; 4. CORRELATED DISSIPATIVE ORDER; 5. POISSON STATISTICS; 6. NECKER CUBE ILLUSION AND THE UPSIDE-DOWN PARADOX; 7. CONCLUSIONS; ACKNOWLEDGMENTS; REFERENCES; Two -- Entanglement Properties of Bound and Resonant Few-Body States; 1. INTRODUCTION 
505 8 |a 2. BOUND AND RESONANT STATES2.1 Resonances as Gamow States; 2.2 Complex Scaling Method; 2.3 Spectrum of a Non-Hermitian Operator; 3. DETERMINATION OF THE SPECTRUM OF A NON-HERMITIAN HAMILTONIAN; 3.1 Rayleigh-Ritz Approach; 3.2 Complex Basis; 3.3 Biorthonormal Basis of the HO With Complex Frequency; 4. BIPARTITE ENTANGLEMENT; 4.1 Schmidt Decomposition; 4.2 Two-Particle Case; 5. RESULTS FOR QUASI-ONE DIMENSIONAL GAUSSIAN QD; 6. CONCLUSION; ACKNOWLEDGMENTS; REFERENCES; Three -- How Does Vibrational Excitation Affect the X-Ray Absorption Spectra of Monohydrated Halide and Alkali Metal ... 
505 8 |a 1. INTRODUCTION2. METHODS; 2.1 Spectra Calculation Methods; 2.2 Quantum Chemistry Calculation Methods; 3. RESULTS AND DISCUSSIONS; 3.1 Quantum Chemistry Calculation; 3.2 CO Molecule; 3.3 H2O and X<U+0012>H2O; 4. CONCLUSION; ACKNOWLEDGMENTS; REFERENCES; Four -- Complexes of Hyperguinones A and B with a Cu2+ Ion: A DFT Study; 1. INTRODUCTION; 2. COMPUTATIONAL DETAILS; 3. RESULTS; 3.1 Selection and Naming of Conformers and Complexes; 3.2 Conformational Preferences of the Uncomplexed Molecules in Vacuo; 3.3 Complexes of the Three Molecules with a Cu2+ Ion-Results in Vacuo; 4. RESULTS IN SOLUTION 
505 8 |a 5. DISCUSSION AND CONCLUSIONSSUPPLEMENTARY DATA; REFERENCES; Five -- Thermodynamics of 5-Bromouracil Tautomerization From First-Principles Molecular Dynamics Simulations; 1. INTRODUCTION; 2. METHODOLOGY; 2.1 General Methodology; 2.2 Mechanistic Approach; 2.3 Free-Energy Calculation; 2.4 Progress of the Trajectories; 2.5 CPMD Methodology; 2.6 Error Evaluation; 2.7 Calculation of High-Level Gas-Phase Tautomerization Energies and Contact Ion Pairs; 3. RESULTS AND DISCUSSION; 4. CONCLUSION; ACKNOWLEDGMENTS; REFERENCES 
505 8 |a Six -- Parallel Cascade Selection Molecular Dynamics Simulations for Transition Pathway Sampling of Biomolecules1. INTRODUCTION; 2. METHODOLOGY; 2.1 Basic Idea; 2.2 Parallel Cascade Selection Molecular Dynamics and Its Variants; 2.3 Free Energy Calculations; 2.4 Numerical Details; 3. RESULTS AND DISCUSSION; 3.1 Domain Motion Analysis of T4 Lysozyme by FFM; 3.2 Protein Folding Pathway Analysis of a Mini-Protein (FBPWW28 Domain) by OFLOOD Method; 3.3 Dynamic Order Analysis on Cell Division Dynamics by PaCS-MD; 3.4 Open-to-Closed and Closed-to-Open Structure Transition Pathway Searches by SDS 
650 0 |a Quantum systems. 
650 7 |a SCIENCE / Energy  |2 bisacsh 
650 7 |a SCIENCE / Mechanics / General  |2 bisacsh 
650 7 |a SCIENCE / Physics / General  |2 bisacsh 
650 7 |a Quantum systems.  |2 fast  |0 (OCoLC)fst00537821 
655 4 |a Electronic books. 
700 1 |a Jenkins, Samantha,  |e editor. 
700 1 |a Kirk, Steven R.,  |e editor. 
700 1 |a Maruani, Jean,  |d 1937-  |e editor. 
700 1 |a Brändas, Erkki,  |e editor. 
776 0 8 |c Original  |z 0128160845  |z 9780128160848  |w (OCoLC)1040999362 
830 0 |a Advances in quantum chemistry ;  |v v. 78. 
856 4 0 |3 ScienceDirect  |u https://www.sciencedirect.com/science/bookseries/00653276/78  |z Full Text via HEAL-Link