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190110s2019 xx o 001 0 eng d |
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|a 1082299780
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|a 9780128160855
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|z (OCoLC)1082299780
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|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. Br�andas.
|
| 264 |
|
1 |
|a [Place of publication not identified] :
|b Academic Press,
|c 2019.
|
| 300 |
|
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|a 1 online resource
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| 336 |
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|a text
|b txt
|2 rdacontent
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| 337 |
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|a computer
|b c
|2 rdamedia
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| 338 |
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|a online resource
|b cr
|2 rdacarrier
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| 490 |
1 |
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|a Advances in quantum chemistry ;
|v volume 78
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| 500 |
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|a Includes index.
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| 588 |
0 |
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|a Online resource; title from PDF title page (ScienceDirect, viewed January 10, 2019).
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| 505 |
0 |
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|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
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| 505 |
8 |
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|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 ...
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| 505 |
8 |
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|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 XH2O; 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 |
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|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 |
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|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
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| 650 |
|
0 |
|a Quantum systems.
|
| 650 |
|
6 |
|a Syst�emes quantiques.
|0 (CaQQLa)000292196
|
| 650 |
|
7 |
|a SCIENCE
|x Energy.
|2 bisacsh
|
| 650 |
|
7 |
|a SCIENCE
|x Mechanics
|x General.
|2 bisacsh
|
| 650 |
|
7 |
|a SCIENCE
|x Physics
|x General.
|2 bisacsh
|
| 650 |
|
7 |
|a Quantum systems.
|2 fast
|0 (OCoLC)fst00537821
|
| 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 Br�andas, Erkki,
|e editor.
|
| 776 |
0 |
8 |
|i Print version:
|t Quantum systems in physics, chemistry and biology.
|d [Place of publication not identified] : Academic Press, 2019
|z 0128160845
|z 9780128160848
|w (OCoLC)1040999362
|
| 830 |
|
0 |
|a Advances in quantum chemistry ;
|v v. 78.
|
| 856 |
4 |
0 |
|u https://sciencedirect.uam.elogim.com/science/bookseries/00653276/78
|z Texto completo
|
