|
|
|
|
LEADER |
05104nam a2200613 4500 |
001 |
on1081316556 |
003 |
OCoLC |
005 |
20200326101158.0 |
006 |
m o d |
007 |
cr cnu---unuuu |
008 |
190110s2019 xx o 001 0 eng d |
040 |
|
|
|a OPELS
|b eng
|e rda
|e pn
|c OPELS
|d N$T
|d YDX
|d EBLCP
|d UKMGB
|d OCLCF
|d OCLCQ
|d GrThAP
|
015 |
|
|
|a GBB913155
|2 bnb
|
016 |
7 |
|
|a 019207922
|2 Uk
|
019 |
|
|
|a 1082299780
|
020 |
|
|
|a 9780128160855
|q (electronic bk.)
|
020 |
|
|
|a 0128160853
|q (electronic bk.)
|
020 |
|
|
|a 9780128160848
|q (print)
|
020 |
|
|
|a 0128160845
|
035 |
|
|
|a (OCoLC)1081316556
|z (OCoLC)1082299780
|
050 |
|
4 |
|a QC174.13
|
072 |
|
7 |
|a SCI
|x 024000
|2 bisacsh
|
072 |
|
7 |
|a SCI
|x 041000
|2 bisacsh
|
072 |
|
7 |
|a SCI
|x 055000
|2 bisacsh
|
072 |
|
7 |
|a PHVN
|2 bicssc
|
072 |
|
7 |
|a PNR
|2 bicssc
|
082 |
0 |
4 |
|a 530.12
|2 23
|
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
|