In 1999, Naftali Tishby et al [...].
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http://dx.doi.org/10.3390/e26030187 | DOI Listing |
Sci Rep
December 2024
School of Materials Science and Engineering, Liaocheng University, Liaocheng, 252059, Shandong, China.
The welding of titanium alloys is an important topic in today's industrial field, and the interaction between the solder and the base material is crucial for the quality of the welded parts. The structural, elastic, electronic, and thermal properties of Ti-Al-Me (Me = Cu, Fe and Ni) alloys (TAMs) with the face-centered cubic structures were investigated using plane-wave pseudo potential method in the framework of density functional theory. Based on the calculated elastic constants combined with empirical and semi-empirical formulas, physical properties including ductility/brittleness, hardness and anisotropy were calculated.
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December 2024
Department of Physics, Shahid Beheshti University, Tehran, 1983969411, Iran.
Machine learning interatomic potentials, as a modern generation of classical force fields, take atomic environments as input and predict the corresponding atomic energies and forces. We challenge the commonly accepted assumption that the contribution of an atom can be learned from the short-range local environment of that atom. We employ density functional theory calculations to quantify the decay of the induced electron density and electrostatic potential in response to local perturbations throughout insulating, semiconducting and metallic samples of different dimensionalities.
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December 2024
School of Public Administration, Guangzhou University, Guangzhou, 510006, China.
With the accelerated urbanization and economic development in Northwest China, the efficiency of urban wastewater treatment and the importance of water quality management have become increasingly significant. This work aims to explore urban wastewater treatment and carbon reduction mechanisms in Northwest China to alleviate water resource pressure. By utilizing online monitoring data from pilot systems, it conducts an in-depth analysis of the impacts of different wastewater treatment processes on water quality parameters.
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December 2024
College of Chinese Materia Medica, Yunnan University of Chinese Medicine, Kunming, 650500, China.
Drug-drug co-amorphous systems are a promising approach to improve the aqueous solubility of poorly water-soluble drugs. This study explores the combination of breviscapine (BRE) and matrine (MAT) form an amorphous salt, aiming to synergistically enhance the solubility and dissolution of BRE. In silico analysis of electrostatic potential and local ionization energy were conducted on BRE-MAT complex to predict the intermolecular interactions, and solvent-free energies were calculated using thermodynamic integration and density functional theory.
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December 2024
Department of Computer Science and Engineering, University of Notre Dame, Notre Dame, IN, 46556, USA.
The Quantum Computing for Drug Discovery Challenge, held at the 42nd International Conference on Computer-Aided Design (ICCAD) in 2023, was a multi-month, research-intensive competition. Over 70 teams from more than 65 organizations from 12 different countries registered, focusing on the use of quantum computing for drug discovery. The challenge centered on designing algorithms to accurately estimate the ground state energy of molecules, specifically OH+, using quantum computing techniques.
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