Theoretical Methods, Algorithms, and Applications of Quantum Systems in Chemistry, Physics, and Biology
portes grátis
Theoretical Methods, Algorithms, and Applications of Quantum Systems in Chemistry, Physics, and Biology
Selected Proceedings of QSCP-XXVI Conference (Jaipur, India, October 2023)
Maruani, Jean; Avasare, Vidya; Pal, Sourav; Srivastava, Vipin
Springer International Publishing AG
05/2025
358
Dura
9783031851667
Pré-lançamento - envio 15 a 20 dias após a sua edição
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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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Quantum systems;Quantum chemical methods;Computational algorithms;Materials and biological systems;Cheminformatics;Bioinformatics
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.
Este título pertence ao(s) assunto(s) indicados(s). Para ver outros títulos clique no assunto desejado.
