Theoretical Methods, Algorithms, and Applications of Quantum Systems in Chemistry, Physics, and Biology

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.

• Erscheinungsdatum: 21.08.2025
• Autor/Autorin: Sourav Pal
• Reihe: Springer Nature Proceedings excluding Computer Science
• Format: E-Book
• Dateiformat: PDF
• Kopierschutz: Wasserzeichen
• Dateigröße: 25.2 MB
• Verlag: SPRINGER
• Sprache: Englisch
• Umfang: 400 Seiten
• ISBN: 9783031851674
• Lieferung: Sofort per Download
• Hinweis: Sofort per Download lieferbar. Kein physischer Versand.
• Kompatibilität: Lesbar auf Geräten und Apps mit PDF-Unterstützung.