Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology
portes grátis
Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology
Selected Proceedings of QSCP-XXV Conference (Torun, Poland, June 2022)
Braendas, Erkki J.; Maruani, Jean; Grabowski, Ireneusz; Slowik, Karolina
Springer International Publishing AG
06/2024
286
Dura
9783031520778
Pré-lançamento - envio 15 a 20 dias após a sua edição
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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 Re?nyi 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.
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Theoretical Chemistry;Computational Chemistry;Quantum Chemistry;Molecular Structure;Molecular Dynamics;Complexes and Clusters
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 Re?nyi 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.
Este título pertence ao(s) assunto(s) indicados(s). Para ver outros títulos clique no assunto desejado.
