Titlebook: Advances in Quantum Systems in Chemistry, Physics, and Biology; Selected Proceedings Liliana Mammino,Davide Ceresoli,Erkki Br?ndas Conferen

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Spectroscopy of Rydberg Atomic Systems in a Black-Body Radiation Fieldracteristics. As illustration, we present the results of calculation of the spectroscopic characteristics (ionization rate, effective lifetime values etc.) for sodium Rydberg atoms in a Black-body radiation field for different states and temperatures. The obtained spectroscopic data are compared wit

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A Theoretical Study of the Preferred Reaction Mechanism Between Chloroacetic Acid and Thioureahe study was performed in vacuo and in water solution. The influence of water was assessed by predicting its role as bulk solvent. The results of the study show that the reaction between chloroacetic acid and thiourea may involve the iminothiol form of thiourea rather than the thione form. The react

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Density Functional Theory Studies of Ruthenium Dye (N3) Adsorbed on a TiO2 Brookite Cluster for Applgroup is situated. Upon absorption on a brookite cluster, the light absorption maximum red shifted to higher wavelength; this results in the distribution of the LUMO shifting from the dye to the TiO. cluster. The results suggest favourable electron injection from the dye excited state into TiO. semi

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Computational Study of Shuangancistrotectorine A: A Naphthylisoquinoline Alkaloid with Antimalarial cular hydrogen bonds’ patterns. The results show that intramolecular hydrogen bonds are the dominant factor influencing conformational preferences and energies, and also the other computable molecular properties. The mutual orientation of the moieties is also an energy-influencing factor, and the re

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Ab Initio and DFT Computational Study of Myristinin A and a Structurally Related Moleculeconformational preferences and other computable molecular properties have been investigated in vacuo and in three suitably selected solvents. The results show that the O–H···O IHB is the dominant stabilising factor, followed by the O–H···π IHB. Other factors having significant influence on conformat

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Megascopic Quantum Phenomena an ambiguous BCS theory as well as a subsequent Higgs mechanism. The application of the archetype of the classical spontaneous symmetry breaking, i.e. the Mexican hat, as compared to standard quantum relations, i.e. the Jahn-Teller effect, superconductivity or the Higgs mechanism, becomes a dispari