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 length scales, elucidating their applications in diverse chemical and biological systems, such as catalysis and materials. Authored by experts in their respective fields, each chapter showcases recent developments and offers insights into the latest research trends. This book is aimed at advanced graduate students, academics, and researchers, both in university and corporation laboratories, interested in state-of-the-art and novel trends in quantum chemistry, physics, and biology, and their applications.
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.
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