Theoretical Methods, Algorithms, and Applications of Quantum Systems in Chemistry, Physics, and Biology Selected Proceedings of QSCP-XXVI Conference (Jaipur, India, October 2023) /
This volume contains peer-reviewed contributions based on talks presented at the 26th International Workshop on Quantum Systems in Chemistry, Physics, and Biology held in Jaipur, India, in October 2023. It provides an in-depth discussion of methodological approaches that are relevant across various...
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| その他の著者: | , , , |
| フォーマット: | 電子媒体 eBook |
| 言語: | 英語 |
| 出版事項: |
Cham :
Springer Nature Switzerland : Imprint: Springer,
2025.
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| 版: | 1st ed. 2025. |
| シリーズ: | Progress in Theoretical Chemistry and Physics,
35 |
| 主題: | |
| オンライン･アクセス: | https://doi.org/10.1007/978-3-031-85167-4 |
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目次:
- Part I. General Theory and Methodology
- Open Systems and the Laws of Thermodynamics
- Numerical Tensor Methods with Explicitly Correlated Wave Functions for Bound-State Stability of Coulomb Three-Body Systems
- P,T-Odd Sensitivity Parameters in Open-Shell Molecules from Relativistic Coupled-Cluster Theory
- Hypotheses on Many-Body Quantum Effects in Photosynthesis
- Revisiting Noble-Gas Adsorption on Graphene Using Continuum and Atomistic Descriptions
- From Quantum Connectivity to Biological Networks: A Portrait of Protein Structure seen through the Lens of Side Chain Network
- Part II. Computational Quantum Chemistry
- Insight into the Structural, Electronic, and Magnetic Properties of Mn, Fe, and Co-doped bilayerborophene
- Deciphering the Mechanisms and Reactivity of Metalloenzymes and Biomimetic Models Using Computational Methods
- Dispersion effects on the computed geometries and properties of hydroxybenzenes dimmers
- Towards ML- and QML-Accelerated Discovery of Catalytic Materials and Mechanisms: A Progress Review
- Part III. Reaction Mechanisms
- Exploring the Competition between Energy Transfer and Reaction Rate in Post-TS Dynamics of Catechol's Ozonolysis
- Radical Pair Mechanism in Biological Systems
- Part IV. Biological Applications
- The Changing Face of Drug and Materials Discovery
- Understanding the Melanin Spectra and Photophysics
- Computational analysis of mutation effect on SARS-CoV-2 spike protein structures.