Results 131 to 140 of about 663,798 (288)
Computational Chemistry Column: What is Computational Chemistry? A Tentative Answer
CHIMIA, 1992 J. Weber, H. Huber, H. P. Weber
doaj +2 more sources
Novel Grafted Hydrogel for Iron and Ammonia Removal from Groundwater: A Synthesis and Computational Chemistry Study. [PDF]
Gels, 2023 Abd El-Salam HM +3 more
europepmc +1 more source
Advanced Functional Materials, EarlyView.This study uncovers a new switching mechanism in HfO2 and ZrO2, where the absence of a non‐polar layer along the a‐direction induces interaction between polar layers. Consequently, the switching barriers for growth are lower than those for nucleation in this direction, leading to a size‐dependent coercive field that matches experimental observations ...
Kun Hee Ye +6 more
wiley +1 more source
Quantum Emitters in Hexagonal Boron Nitride: Principles, Engineering and Applications
Advanced Functional Materials, EarlyView.Quantum emitters in hexagonal boron nitride have emerged as a promising candidate for quantum information science. This review examines the fundamentals of these quantum emitters, including their level structures, defect engineering, and their possible chemical structures.
Thi Ngoc Anh Mai +8 more
wiley +1 more source
The Mechanism of Biochemical NO-Sensing: Insights from Computational Chemistry. [PDF]
Chemistry, 2022 Rozza AM +4 more
europepmc +1 more source
Advanced Functional Materials, EarlyView.A spin group (SG)‐based mechanism is proposed to realize a single pair of Weyl points. PT‐symmetric nodal lines (NLs) persist under T‐breaking, protected by the combination of SG and P symmetry. When considering spin‐orbit coupling, the SG‐protected NL will split into Weyl points, which will also induce anomalous transport phenomena arising from ...
Shifeng Qian +6 more
wiley +1 more source