Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology, 1st ed. 2024
Selected Proceedings of QSCP-XXV Conference (Toruń, Poland, June 2022)
Progress in Theoretical Chemistry and Physics Series, Vol. 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.

Ireneusz Grabowski - professor of physical sciences, specializes in theoretical physics and quantum chemistry. Director of the Institute of Physics of the Faculty of Physics, Astronomy Informatics at the Nicolaus Copernicus University (NCU) in Toruń, Poland. He graduated from NCU  (MSc in computer physics). In 1999 he received a Ph.D. degree in theoretical physics and in 2009 he obtained a habilitation. His research interests include describing the electron correlation effects in many-electron systems, many-body perturbation theory, coupled cluster method, density functional theory (DFT), orbital-dependent exchange-correlation functionals and OEP methods in DFT, non-covalent interactions, and numerical methods in quantum chemistry and physics. His work focuses on developing new computational methods for correctly and effectively describing the electron correlation in the electronic structure of atoms, molecules, and solids. Since 1992 he has worked at the NCU in Toruń. In the meantime, he was also working as a postdoc and visiting professor in  Quantum Theory Project, the University of Florida, USA, Istituto Nanoscienze-CNR, NNL-Lecce & Center for Biomolecular Nanotechnologies @UNILE,  Italian Institute of Technology, Lecce, Italy, UPMC Sorbonne Universités, Paris, and Lehrstuhl für Theoretische Chemie, Universität Erlangen-Nürnberg, Erlangen, Germany.

Karolina Słowik is an associate professor at the Institute of Physics, Nicolaus Copernicus University in Toruń, Poland, where she obtained her PhD in physical sciences in 2012. She spent her postdoctoral years in Germany at the Friedrich Schiller University in Jena and the Karlsruhe Institute of Technology, which both are excellent centers for photonics. Her background covers the quantum theory of light-matter interactions in various aspects, from quantum nanophotonics to optically dressed atomic media to optical properties of low-dimensional structures and materials.

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