LEADER 04628nam 22006735 450 001 9911022160603321 005 20250821130317.0 010 $a3-031-85167-6 024 7 $a10.1007/978-3-031-85167-4 035 $a(CKB)40402069500041 035 $a(MiAaPQ)EBC32269969 035 $a(Au-PeEL)EBL32269969 035 $a(DE-He213)978-3-031-85167-4 035 $a(EXLCZ)9940402069500041 100 $a20250821d2025 u| 0 101 0 $aeng 135 $aur||||||||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aTheoretical Methods, Algorithms, and Applications of Quantum Systems in Chemistry, Physics, and Biology $eSelected Proceedings of QSCP-XXVI Conference (Jaipur, India, October 2023) /$fedited by Sourav Pal, Vipin Srivastava, Vidya Avasare, Jean Maruani 205 $a1st ed. 2025. 210 1$aCham :$cSpringer Nature Switzerland :$cImprint: Springer,$d2025. 215 $a1 online resource (501 pages) 225 1 $aProgress in Theoretical Chemistry and Physics,$x2215-0129 ;$v35 311 08$a3-031-85166-8 327 $aPart 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. 330 $aThis volume contains peer-reviewed contributions based on talks presented at the 26th International Workshop on Quantum Systems in Chemistry, Physics, and Biology held in Jaipur, India, in October 2023. It provides an in-depth discussion of methodological approaches that are relevant across various length scales, elucidating their applications in diverse chemical and biological systems, such as catalysis and materials. Authored by experts in their respective fields, each chapter showcases recent developments and offers insights into the latest research trends. This book is aimed at advanced graduate students, academics, and researchers, both in university and corporation laboratories, interested in state-of-the-art and novel trends in quantum chemistry, physics, and biology, and their applications. 410 0$aProgress in Theoretical Chemistry and Physics,$x2215-0129 ;$v35 606 $aChemistry, Physical and theoretical 606 $aChemistry$xData processing 606 $aQuantum chemistry 606 $aAtoms 606 $aMolecules 606 $aTheoretical Chemistry 606 $aComputational Chemistry 606 $aQuantum Chemistry 606 $aAtomic, Molecular and Chemical Physics 615 0$aChemistry, Physical and theoretical. 615 0$aChemistry$xData processing. 615 0$aQuantum chemistry. 615 0$aAtoms. 615 0$aMolecules. 615 14$aTheoretical Chemistry. 615 24$aComputational Chemistry. 615 24$aQuantum Chemistry. 615 24$aAtomic, Molecular and Chemical Physics. 676 $a530.12 700 $aPal$b Sourav$01845441 701 $aSrivastava$b Vipin$01845442 701 $aAvasare$b Vidya$01845443 701 $aMaruani$b Jean$01742893 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9911022160603321 996 $aTheoretical Methods, Algorithms, and Applications of Quantum Systems in Chemistry, Physics, and Biology$94429269 997 $aUNINA