Advances in Quantum Systems in Chemistry, Physics, and Biology

This edited, multi-author book gathers selected, peer-reviewed contributions based on papers presented at the 23rd International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXIII), held in Mopani Camp, The Kruger National Park, South Africa, in September 2018. The content is primarily intended for scholars, researchers, and graduate students working at universities and scientific institutes who are interested in the structure, properties, dynamics, and spectroscopy of atoms, molecules, biological systems, and condensed matter.

Inhalt

Part I. Exotic Atomic Systems

Advanced Relativistic Energy Approach in the Spectroscopy of

Auto-ionization States of Multi-electron Atomic Systems

Alexander V. Glushkov

Relativistic Quantum Chemistry and Spectroscopy of Kaonic

Atomic Systems with Accounting for Radiative and Strong Interaction Effects O. Yu. Khetselius, V. B. Ternovsky, Y.V. Dubrovskaya, I.N. Serga,

and A. A. Svinarenko

Spectroscopy of Rydberg Atomic Systems in a Black-Body Radiation Field

Valentin B. Ternovsky, Alexander V. Glushkov, Anna A. Kuznetsova, and Andrey V. Tsudik

Hyperfine and Electroweak Interactions in Heavy Finite Fermi Systems and Parity Non-conservation Effect

Olga Yu. Khetselius, Alexander V. Glushkov, Eugeny Ternovsky, Vasily V. Buyadzhi, and Aleksii L. Mykhailov

Part II. Clusters and Molecules Interactions

Quantum Study of Helium Clusters Doped with Electronically Excited Li, Na, K and Rb Atoms

David Dell'Angelo

A Quantum Chemical Approach for the Characterization of the Interaction Potential of Propylene Oxide with Rare-Gas Atoms

(He, Ne, Ar)

Partricia R. P. Barreto, Ana Claudia P. S. Cruz, Henrique O. Euclides, Alessandra F. Albernaz, Federico Palazzetti, and Fernando Pirani

A Theoretical Study on the Reaction between Chloroacetic Acid and Thiourea

Mwadham M. Kabanda and Kgalaletso P. Otukile

Density Functional Theory Studies of Ruthenium (N3) Dye Adsorbed on a TiO2 Brookite Nanocluster for Application to Dye Sensitized Solar Cells

I. F. Elegbeleye, N. E. Maluta, and R. R. Maphanga

Part III. Biochemistry and Biophysics

Complexes of Furonewguinone-B with a Cu2+ Ion. A DFT Study Liliana Mammino

Computational Study of Shuangancistrotectorine-A: A Naphthyliso-quinoline Alkaloid with Antimalarial Activity

Mireille Bilonda and Liliana Mammino

Ab initio and DFT Computational Study of Myristinin-A and a Structurally Related Molecule Neani Tshilande and Liliana Mammino

Current Problems in Computer Simulation of Variability of the

Three-Dimensional Structure of DNA

V. Poltev, V.M. Anisimov1, V. Dominguez, A. Deriabina, E. Gonzalez,

D. Garcia, V. Vázquez-Báez, F. Rivas

Part IV. Fundamental Theory

Efficient 'Middle' Thermostat Scheme for the Quantum / Classical Canonical Ensemble via Molecular Dynamics Xinzijian Liu, Kangyu Yan, and Jian Liu

Megascopic Quantum Phenomena: A Critical Study of Physical Interpretations

Michal Crvek

Is Abiogenesis Supported by the Second Law of Thermodynamics? Erkki J. Brändas

Can Quantum Theory Concepts Shed Light on Biological Evolution Processes? Jean Maruani