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University Of Amsterdam Researchers Develop AI To Elucidate The Precise Spatial Structure Of Complex Chiral Molecules

Researchers of the University of Amsterdam’s Van ’t Hoff Institute for Molecular Sciences have developed a powerful machine learning approach to elucidate the absolute configuration and conformational landscape of complex chiral molecules. In a recen ....

United States , Noord Holland , Angewandte Chemie , Hoff Institute For Molecular Sciences , National Institutes Of Health United States , Researchers Of The University Amsterdam Van , Laboratory Of Bioorganic Chemistry , National Institutes Of Health Bethesda , Hoff Institute , Molecular Sciences , National Institutes , Density Functional Theory , Bioorganic Chemistry ,

"Investigation of Optoelectronic Properties of HfClBr Janus Monolayer u" by Hamza A. Mezher, Kadhim Al-Attafi et al.

In general, the transition elements, including Hafnium (Hf), have become the focus of researchers′ attention, as when they combine with chalcogens and halides, they turn into semiconductors with distinct energy gaps. Moreover, chalcogens and halides are desirable in scientific research when forming layers or membranes. The Janus monolayer is unique two-faced material composed of two different chemical species on opposite sides of a single layer. Herein, we use first-principles simulations to thoroughly investigate the electrical and optical properties of this material. Our calculations reveal that the Bromochlorohafnium (HfClBr) Janus monolayer is an indirect semiconductor at equilibrium, with an energy gap of 0.928 eV and changing from 0.532 eV to 1.233 eV after applying the biaxial strain, as determined by the Perdew-Burke-Ernzerhof (PBE) method. The results indicate that the Janus HfClBr monolayer has a competitive advantage over other materials for use in solar cells and energy s ....

Janus Hfclbr , Bromochlorohafnium Hfclbr Janus , Biaxial Strain , Density Functional Theory , First Principle Calculations , Anus Hfclbr Monolayer , Optoelectronic Properties ,

Minimal Model for the Flat Bands in Copper-substituted Lead Phosphate Apatite

Minimal Model for the Flat Bands in Copper-substituted Lead Phosphate Apatite
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United States , Thomas Scaffidi , Omid Tavakol , Brian Wang , University Of Toronto , Singularity University , University Of California , Department Of Physics , Head Of Research , George Street , Density Functional Theory , Futurist Thought Leader , Artificial Intelligence , Anti Aging Biotechnology , Angel Investor ,

Chile DFT Analysis of LK-99 Superconductor | NextBigFuture.com

Chilean researchers performed a DFT computational analysis of LK-99. ....

Brian Wang , Singularity University , Development Of Nanoscience , Head Of Research , Density Functional Theory , Facultad De Ciencias , Universidad De Chile , Futurist Thought Leader , Artificial Intelligence , Anti Aging Biotechnology , Angel Investor ,

BMW Group, Airbus and Quantinuum present classical/quantum computation study of the ORR in fuel cells

BMW Group, Airbus and Quantinuum present classical/quantum computation study of the ORR in fuel cells
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United Kingdom , Isabell Gradert , Peter Lehnert , Central Research Technology At Airbus , Research Technologies , Pt Co , Quantum Computing , Oxygen Reduction Reaction , Density Functional Theory , Central Research , Honeywell Quantum Solution , Cambridge Quantum ,