When coming to identify new 2D materials, our intuition would suggest us to look from layered instead of 3D materials. However, since graphite can be hypothetically derived from diamond by stretching it along its [111] axis, many 3D materials can also potentially be explored as new candidates for 2D materials. Using a density functional theory, we perform a systematic study over the common Grou...

a computational study of the electronic structure and stability of complexes formed between zeolite y and boric acid was carried out at the hf and b3lyp levels using 6-31g* basis set. five structures located as local minimum in pes of complex (structures d, e, f, g, and h). the most stable structure is formed due to hydrogen bonding between two hydroxyl of boric acid and both oxygen of ...

detection of subsurface structures by means of gravity method can be used to determine mass distribution and density contrast of rock units. this distribution could be detected by different geophysical methods, especially gravity method. however, gravity techniques have some drawbacks and can't be always successful in distinguishing subsurface structures. performance of the gravity technique co...

A computational study of the electronic structure and stability of complexes formed between Zeolite Y and boric acid was carried out at the HF and B3LYP levels using 6-31G* basis set. Five structures located as local minimum in PES of complex (structures d, e, f, g, and h). The most stable structure is formed due to hydrogen bonding between two hydroxyl of boric acid and both oxygen of ...