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Theoretical methods, algorithms, and...

Pal, Sourav.

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Theoretical methods, algorithms, and applications of quantum systems in chemistry, physics, and biology = selected proceedings of QSCP-XXVI Conference (Jaipur, India, October 2023) /

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Theoretical methods, algorithms, and applications of quantum systems in chemistry, physics, and biology/ edited by Sourav Pal ... [et al.].
其他題名:	selected proceedings of QSCP-XXVI Conference (Jaipur, India, October 2023) /
其他題名:	QSCP-XXVI Conference
其他作者:	Pal, Sourav.
出版者:	Cham :Springer Nature Switzerland : : 2025.,
面頁冊數:	xii, 341 p. :ill. (some col.), digital ;24 cm.
內容註:	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.
Contained By:	Springer Nature eBook
標題:	Quantum systems - Congresses. -
電子資源:	https://doi.org/10.1007/978-3-031-85167-4
ISBN:	9783031851674

Theoretical methods, algorithms, and applications of quantum systems in chemistry, physics, and biology = selected proceedings of QSCP-XXVI Conference (Jaipur, India, October 2023) /
Theoretical methods, algorithms, and applications of quantum systems in chemistry, physics, and biologyselected proceedings of QSCP-XXVI Conference (Jaipur, India, October 2023) /[electronic resource] :QSCP-XXVI Conferenceedited by Sourav Pal ... [et al.]. - Cham :Springer Nature Switzerland :2025. - xii, 341 p. :ill. (some col.), digital ;24 cm. - Progress in theoretical chemistry and physics,v. 352215-0129 ;. - Progress in theoretical chemistry and physics ;v. 35..

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.

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.

ISBN: 9783031851674

Standard No.: 10.1007/978-3-031-85167-4doiSubjects--Topical Terms:

3205477
Quantum systems
--Congresses.

LC Class. No.: QC173.96

Dewey Class. No.: 530.12

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