Quantum systems in physics, chemistry and biology : theory, interpretation and results /
| Άλλοι συγγραφείς: | , , , |
|---|---|
| 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 |
Πίνακας περιεχομένων:
- 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
- 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 ...
- 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
- 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
- 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
