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Advances in methods and applications of quantum systems in chemistry, physics, and biology = selected proceedings of QSCP-XXV Conference (Toruń, Poland, June 2022) /

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Advances in methods and applications of quantum systems in chemistry, physics, and biology/ edited by Ireneusz Grabowski ... [et al.].
其他題名:	selected proceedings of QSCP-XXV Conference (Toruń, Poland, June 2022) /
其他題名:	QSCP-XXV Conference
其他作者:	Grabowski, Ireneusz.
出版者:	Cham :Springer Nature Switzerland : : 2024.,
面頁冊數:	xxvi, 286 p. :ill. (some col.), digital ;24 cm.
內容註:	Part I. General Theory -- Landauer's Principle and Thermodynamics -- On the Majorana Solution to the Thomas-Fermi Equation -- Spherically Averaged Densities as Basic DFT Variables -- Linear-Expansion Shooting Techniques Based on Minimization of Intra-Iteration Errors -- Part II. Atomic Systems -- Erfonium: A Hooke Atom with Soft Interaction Potential -- Spectroscopy of Radiative Decay Processes in Atomic Systems in a Black-body Radiation Field -- Relativistic Many-Body Perturbation Theory Approach to Computing Spectra of Complex Atomic Systems: Spectral Data for Ne-like Ions -- Relativistic Quantum Chemistry and Spectroscopy of Pionic Atomic Systems: Hyperfine Structure -- Part III. Molecular Systems -- Low-Cost Generation of Optimal Molecular Orbitals for Multi-Reference CI Expansion: Natural Orbitals versus Rényi Entropy-Minimized Orbitals Provided by the Density-Matrix Renormalization Group -- Formally Exact Many-Body Perturbation Theory with Optimized Zeroth Approximation in Calculations of Spectral Parameters of Diatomic Molecules -- Complexes of Counterion-Trapped Molecules: Extreme Polarity, Rich IR-Activity, and Internal-Field Moderated Transformations -- Designing an Iron-Based Bis(pyridyl)borate Complex Catalyst for Ammonia-Borane Dehydrogenation using Density Functional Theory -- Theoretical Investigation of Cl2, ClO and Cl2O Molecules -- Part IV. Biochemistry and Biophysics -- An Improved Fragmentation Modeling Aminoacids Under Ionizing Radiation. I. Threonine -- Computational Investigation of the Influence of the Acyl Group on the Reducing Abilities of Acylphloroglucinols -- Integrated in-Silico Drug Modeling for Viral Proteins.
Contained By:	Springer Nature eBook
標題:	Quantum systems - Congresses. -
電子資源:	https://doi.org/10.1007/978-3-031-52078-5
ISBN:	9783031520785

Advances in methods and applications of quantum systems in chemistry, physics, and biology = selected proceedings of QSCP-XXV Conference (Toruń, Poland, June 2022) /
Advances in methods and applications of quantum systems in chemistry, physics, and biologyselected proceedings of QSCP-XXV Conference (Toruń, Poland, June 2022) /[electronic resource] :QSCP-XXV Conferenceedited by Ireneusz Grabowski ... [et al.]. - Cham :Springer Nature Switzerland :2024. - xxvi, 286 p. :ill. (some col.), digital ;24 cm. - Progress in theoretical chemistry and physics,v. 342215-0129 ;. - Progress in theoretical chemistry and physics ;v. 34..

Part I. General Theory -- Landauer's Principle and Thermodynamics -- On the Majorana Solution to the Thomas-Fermi Equation -- Spherically Averaged Densities as Basic DFT Variables -- Linear-Expansion Shooting Techniques Based on Minimization of Intra-Iteration Errors -- Part II. Atomic Systems -- Erfonium: A Hooke Atom with Soft Interaction Potential -- Spectroscopy of Radiative Decay Processes in Atomic Systems in a Black-body Radiation Field -- Relativistic Many-Body Perturbation Theory Approach to Computing Spectra of Complex Atomic Systems: Spectral Data for Ne-like Ions -- Relativistic Quantum Chemistry and Spectroscopy of Pionic Atomic Systems: Hyperfine Structure -- Part III. Molecular Systems -- Low-Cost Generation of Optimal Molecular Orbitals for Multi-Reference CI Expansion: Natural Orbitals versus Rényi Entropy-Minimized Orbitals Provided by the Density-Matrix Renormalization Group -- Formally Exact Many-Body Perturbation Theory with Optimized Zeroth Approximation in Calculations of Spectral Parameters of Diatomic Molecules -- Complexes of Counterion-Trapped Molecules: Extreme Polarity, Rich IR-Activity, and Internal-Field Moderated Transformations -- Designing an Iron-Based Bis(pyridyl)borate Complex Catalyst for Ammonia-Borane Dehydrogenation using Density Functional Theory -- Theoretical Investigation of Cl2, ClO and Cl2O Molecules -- Part IV. Biochemistry and Biophysics -- An Improved Fragmentation Modeling Aminoacids Under Ionizing Radiation. I. Threonine -- Computational Investigation of the Influence of the Acyl Group on the Reducing Abilities of Acylphloroglucinols -- Integrated in-Silico Drug Modeling for Viral Proteins.

This book contains peer-reviewed contributions based on talks presented at the 25th International Workshop on Quantum Systems in Chemistry, Physics, and Biology held in Toruń, Poland, in June 2022. The book reviews significant advances in concepts, methods, and applications of quantum systems in a broad variety of areas in modern chemistry, physics, and biology. In particular, it discusses atomic, molecular, and solid state structure, dynamics and spectroscopy, relativistic and correlation effects in quantum chemistry, topics of computational chemistry, physics, and biology, as well as applications of theoretical chemistry and physics in advanced molecular and nano-materials and biochemical systems. 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: 9783031520785

Standard No.: 10.1007/978-3-031-52078-5doiSubjects--Topical Terms:

3205477
Quantum systems
--Congresses.

LC Class. No.: QC173.96

Dewey Class. No.: 530.12

Advances in methods and applications of quantum systems in chemistry, physics, and biology = selected proceedings of QSCP-XXV Conference (Toruń, Poland, June 2022) /
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520 $a This book contains peer-reviewed contributions based on talks presented at the 25th International Workshop on Quantum Systems in Chemistry, Physics, and Biology held in Toruń, Poland, in June 2022. The book reviews significant advances in concepts, methods, and applications of quantum systems in a broad variety of areas in modern chemistry, physics, and biology. In particular, it discusses atomic, molecular, and solid state structure, dynamics and spectroscopy, relativistic and correlation effects in quantum chemistry, topics of computational chemistry, physics, and biology, as well as applications of theoretical chemistry and physics in advanced molecular and nano-materials and biochemical systems. 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.
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