The polarizability and other properties have been studied for F(-), Cl(-), Br(-), and HCOO(-) in water using a combined quantum chemical statistical mechanics simulation model that explicitly takes into account the Pauli repulsion as well as the electrostatic coupling between the QM system and the classical surroundings. It is shown that the surrounding molecules significantly reduce both the polarizability and the size of the anions. For the formate ions, local properties have been computed.
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http://dx.doi.org/10.1021/jp1107763 | DOI Listing |
J Cancer Res Clin Oncol
January 2025
Sarcoma Unit, Department of Surgery, University Medical Center and Medical Faculty Mannheim, University of Heidelberg, Mannheim, Germany.
Purpose: The management of soft tissue sarcoma (STS) at reference centers with specialized multidisciplinary tumor boards (MTB) improves patient survival. The German Cancer Society (DKG) certifies sarcoma centers in German-speaking countries, promoting high standards of care. This study investigated the variability in treatment recommendations for localized STS across different German-speaking tertiary sarcoma centers.
View Article and Find Full Text PDFBMC Chem
January 2025
Energy Systems Engineering Department, Engineering Faculty, Adana Alparslan Türkeş Science and Technology University, 01250, Adana, Türkiye.
Although the antiallergic properties of compounds such as CAPE, Melatonin, Curcumin, and Vitamin C have been poorly discussed by experimental studies, the antiallergic properties of these famous molecules have never been discussed with calculations. The histamine-1 receptor (H1R) belongs to the family of rhodopsin-like G-protein-coupled receptors expressed in cells that mediate allergies and other pathophysiological diseases. In this study, pharmacological activities of FDA-approved second generation H1 antihistamines (Levocetirizine, desloratadine and fexofenadine) and molecules such as CAPE, Melatonin, Curcumin, Vitamin C, ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) profiles, density functional theory (DFT), molecular docking, biological targets and activities were compared by calculating.
View Article and Find Full Text PDFJ Comput Chem
January 2025
Department of Chemistry, Dr. Harisingh Gour Vishwavidyalaya, (A Central University), Sagar, India.
We report a direct application of the molecular tailoring approach-based (MTA-based) method to calculate the individual hydrogen bond (HB) energy in molecular crystal. For this purpose, molecular crystals of nitromalonamide (NMA) and salicylic acid (SA) were taken as test cases. Notably, doing a correlated computation using a large molecular crystal structure is difficult.
View Article and Find Full Text PDFChemosphere
January 2025
Center for Green Chemistry and Environmental Biotechnology, Ghent University Global Campus, 119-5 Songdomunhwa-Ro, Yeonsu-Gu, Incheon, 406-840 South Korea; Department of Green Chemistry and Technology, Faculty of Bioscience Engineering, Ghent University, 653 Coupure Links, Ghent, B-9000, Belgium. Electronic address:
The photocatalytic degradation of rhodamine B (RhB), a cationic dye, and bromocresol green (BCG), an anionic dye, was investigated using oxygen vacancy-enriched ZnO as the catalyst. These dyes were selected due to their differing charges and molecular structures, allowing for a deeper exploration of how these characteristics impact the degradation process. The catalyst was prepared by reducing ZnO with 10% H/Ar gas at 500°C, and the introduction of oxygen vacancies was confirmed using various characterization techniques.
View Article and Find Full Text PDFChem Asian J
January 2025
Kanagawa University, Department of Chemistry, JAPAN.
Thermoelectric properties of undoped crystals of dibenzo[g,p]chrysene (DBC), deuterated DBC (DBC-d16), and 2,10-dimethyl-DBC (DBC-Me2) have been studied to obtain some insights into the relationship between the structural parameters of materials and the giant Seebeck effect. X-ray crystallography showed one-dimensional columnar packing with the interlayer distances (d) for DBC-d16, DBC, and DBC-Me2 were 3.78 Å, 3.
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