LEADER 05142nam 22007335 450 001 9910865272903321 005 20250808093239.0 010 $a3-031-52078-5 024 7 $a10.1007/978-3-031-52078-5 035 $a(MiAaPQ)EBC31360915 035 $a(Au-PeEL)EBL31360915 035 $a(CKB)32213123800041 035 $a(DE-He213)978-3-031-52078-5 035 $a(OCoLC)1439051041 035 $a(EXLCZ)9932213123800041 100 $a20240601d2024 u| 0 101 0 $aeng 135 $aurcnu|||||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aAdvances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology $eSelected Proceedings of QSCP-XXV Conference (Toru?, Poland, June 2022) /$fedited by Ireneusz Grabowski, Karolina S?owik, Jean Maruani, Erkki J. Brändas 205 $a1st ed. 2024. 210 1$aCham :$cSpringer Nature Switzerland :$cImprint: Springer,$d2024. 215 $a1 online resource (300 pages) 225 1 $aProgress in Theoretical Chemistry and Physics,$x2215-0129 ;$v34 311 08$a3-031-52077-7 327 $aPart 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. 330 $aThis book contains peer-reviewed contributions based on talks presented at the 25th International Workshop on Quantum Systems in Chemistry, Physics, and Biology held in Toru?, Poland, in June 2022. The book reviews significant advances in concepts, methods, and applications of quantum systems in a broad variety of areas in modern chemistry, physics, and biology. In particular, it discusses atomic, molecular, and solid state structure, dynamics and spectroscopy, relativistic and correlation effects in quantum chemistry, topics of computational chemistry, physics, and biology, as well as applications of theoretical chemistry and physics in advanced molecular and nano-materials and biochemical systems. This book is aimed at advanced graduate students, academics, and researchers, both in university and corporation laboratories, interested in state of the art and novel trends in quantum chemistry, physics, and biology, and their applications. . 410 0$aProgress in Theoretical Chemistry and Physics,$x2215-0129 ;$v34 606 $aChemistry, Physical and theoretical 606 $aChemistry$xData processing 606 $aQuantum chemistry 606 $aAtoms 606 $aMolecules 606 $aMolecular dynamics 606 $aTheoretical Chemistry 606 $aComputational Chemistry 606 $aQuantum Chemistry 606 $aAtomic, Molecular and Chemical Physics 606 $aMolecular Dynamics 615 0$aChemistry, Physical and theoretical. 615 0$aChemistry$xData processing. 615 0$aQuantum chemistry. 615 0$aAtoms. 615 0$aMolecules. 615 0$aMolecular dynamics. 615 14$aTheoretical Chemistry. 615 24$aComputational Chemistry. 615 24$aQuantum Chemistry. 615 24$aAtomic, Molecular and Chemical Physics. 615 24$aMolecular Dynamics. 676 $a530.12 700 $aGrabowski$b Ireneusz$01742891 701 $aS?owik$b Karolina$01742892 701 $aMaruani$b Jean$01742893 701 $aBrändas$b Erkki J$01742894 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910865272903321 996 $aAdvances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology$94169590 997 $aUNINA