Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology : Selected Proceedings of QSCP-XXV Conference (Toruń, Poland, June 2022)

• Autore: Grabowski Ireneusz
• Pubblicazione: Cham : , : Springer, , 2024; ©2024
• Edizione: 1st ed.
• Descrizione fisica: 1 online resource (300 pages)
• Disciplina: 530.12
• Altri autori: SłowikKarolina MaruaniJean BrändasErkki J
• Nota di contenuto: Intro -- PTCP Aim and Scope -- Preface -- Tribute to S. Wilson, R. Lefebvre, and R. McWeeny -- Obituary: Roy McWeeny (1924-2021) -- Obituary: Roland Lefebvre (1928-2021) -- Obituary: Brian T. Sutcliffe (1936-2022) -- Contents -- General Theory -- Landauer's Principle and Thermodynamics -- 1 Introduction -- 2 Information and Thermodynamics -- 3 The Steady State and Transient Times -- 4 'It from Bit' or 'Bit from It'? -- 5 Dissipative Systems, Jordan Blocks and Syntax -- 6 Conclusions -- References -- On the Majorana Solution to the Thomas-Fermi Equation -- 1 Introduction -- 2 The Majorana Transformation -- 3 Analysis of the Series -- 4 Conclusions -- References -- Spherically Averaged Densities as Basic DFT Variables -- 1 Introduction -- 2 Coulomb External Potential -- 3 General Case -- 4 The Non-interacting System -- 5 Spherical Potential Functional Theory -- 6 Virial Theorem and Hierarchy of Equations -- 7 Discussion -- References -- General Linear-Expansion Shooting Techniques Based on Minimization of Intra-Iteration Errors -- 1 Introduction -- 2 New LIST Methods -- 3 Implementation -- 4 Results and Discussion -- 5 Conclusion -- References -- Atomic Systems -- Erfonium: A Hooke Atom with Soft Interaction Potential -- 1 Motivation -- 2 The Model Potential -- 3 The Effective Potential -- 4 Spectrum -- 5 Final Remarks -- References -- Spectroscopy of Radiative Decay Processes in Atomic Systems in a Black-Body Radiation Field -- 1 Introduction -- 2 Theoretical Method -- 3 Results and Conclusions -- References -- Relativistic Many-Body Perturbation Theory Approach to Computing Spectra of Complex Atomic Systems: Spectral Data for Ne-like Ions -- 1 Introduction -- 2 Theoretical Method -- 3 Some Results and Conclusions -- References -- Relativistic Quantum Chemistry and Spectroscopy of Pionic Atomic Systems: Hyperfine Structure -- 1 Introduction. ; 2 Relativistic Theory of Pionic Atomic Systems with Accounting of the Electromagnetic and Strong Interaction Effects -- 3 Results and Conclusions -- References -- Molecular Systems -- Low-Cost Generation of Optimal Molecular Orbitals for Multireference CI Expansion: Natural Orbitals Versus Rényi Entropy Minimized Orbitals Provided by the Density Matrix Renormalization Group -- 1 Introduction -- 2 Computational Methods -- 2.1 Theory Behind DMRG Calculations -- 2.2 DMRG Based Optimization of Natural Orbitals -- 2.3 Mode Transformation Via Rényi Entropy Based Optimization -- 2.4 The Model System -- 2.5 Computational Details -- 2.6 Evaluation of the Quality of Truncated DMRG Calculations -- 3 Results and Discussion -- 3.1 Impact of Orbital Choice on DMRG Calculations -- 3.2 Approximately Determined Natural Orbitals -- 3.3 Bond Dimension Dependence of Rényi Entropy Minimized Orbitals -- 3.4 Results on Larger Complete Active Spaces -- 4 Conclusion -- References -- Formally Exact Many-Body Perturbation Theory with Optimized Zeroth Approximation in Calculations of Spectral Parameters of Diatomic Molecules -- 1 Introduction -- 2 Theoretical Method -- 2.1 Many-Body Perturbation Theory of Diatomic Molecules: Model Potential Zeroth Approximation -- 2.2 Many-Body Perturbation Theory of Diatomic Molecules: The First, Second and Higher Order Corrections -- 2.3 Many-Body Perturbation Theory for Diatomic Molecules: Optimized Basis of Wave Functions and Gauge Invariance Principle -- 3 Some Illustrative Data and Conclusions -- References -- Complexes of Counterion-Trapped Molecules: Extreme Polarity, Rich IR-Activity, and Internal-Field Moderated Transformations -- 1 Introduction -- 2 Computational Procedure -- 3 Results and Discussion -- 3.1 Cubane System: A Nonpolar Insert [13] -- 3.2 Trioxane System: A Polar Insert [14]. ; 3.3 Benzene-Trioxide System: A Highly-Polar Insert [15] -- 4 Conclusions -- References -- Designing an Iron-Based Bis(pyridyl)borate Complex Catalyst for Ammonia-Borane Dehydrogenation Using Density Functional Theory -- 1 Introduction -- 2 Computational Methodology -- 3 Results and Discussion -- 4 Conclusion -- References -- Theoretical Investigation of Cl2, ClO and Cl2O Molecules -- 1 Introduction -- 2 Spectroscopic and Structural Study of Diatomics Cl2 and ClO -- 2.1 Calculation Method -- 2.2 Results and Discussion -- 3 Conclusion -- References -- Biochemistry and Biophysics -- An Improved Fragmentation Modeling of Aminoacids Under Ionizing Radiation. I. L-Threonine -- 1 Introduction -- 2 Computational Methodology -- 3 Scenarios of Fragmentation: Ionization Pathways -- 4 Conclusions -- References -- Computational Investigation of the Influence of the Acyl Group on the Reducing Abilities of Acylphloroglucinols -- 1 Introduction -- 2 Computational Approaches -- 3 Results -- 3.1 Selection and Naming of Molecules and Complexes -- 3.2 Effects of the Removal of O14 on the Characteristics of the Uncomplexed Molecules -- 3.3 Effects of the Removal of O14 on the Complexes with a Cu2+ Ion -- 4 Discussion and Conclusions -- References -- Integrated In-Silico Drug Modeling for Viral Proteins -- 1 Introduction -- 2 Background -- 2.1 Fragment Molecular Orbital (FMO) Calculations -- 2.2 Advantage and Limitation -- 3 Related Works -- 3.1 FMO in Drug Repurposing -- 3.2 FMO Calculation for Halogenated Compound -- 4 Conclusion -- References -- Index.
• Titolo autorizzato: Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology
• ISBN: 9783031520785; 9783031520778
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Lingua di pubblicazione: Inglese
• Record Nr.: 9910865272903321
• Lo trovi qui: Univ. Federico II
• Serie: Progress in Theoretical Chemistry and Physics Series