Advances in Quantum Systems in Chemistry, Physics, and Biology: Selected Proceedings of Qscp-XXIII (Kruger Park, South Africa, September 2018)

ISBN-13: 9783030349431 / Angielski / Miękka / 2021 / 469 str.

Liliana Mammino; Davide Ceresoli; Jean Maruani

Spis treści

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                                    

Blurb

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.