Finite element analysis and molecular dynamics simulations of nanoscale crack-hole interactions in chiral graphene nanoribbons
Sign Up to like & getrecommendations! Published in 2019 at "Engineering Fracture Mechanics"
DOI: 10.1016/j.engfracmech.2019.106571
Abstract: Abstract Nanoscale defects (such as cracks, holes) often occur in graphene nanoribbons (GNRs). However, it is still a big challenge to accurately predict crack-hole interactions in them. In this study, the nanocale crack-hole interactions in… read more here.
Keywords: graphene nanoribbons; hole interactions; crack; interactions chiral ... See more keywords
Complex electronic interplay of σ-hole and π-hole interactions in crystals of halogen substituted 1,3,4-oxadiazol-2(3H)-thiones
Sign Up to like & getrecommendations! Published in 2017 at "CrystEngComm"
DOI: 10.1039/c7ce00678k
Abstract: In this study, we have performed a detailed analysis of the nature and strength of different intermolecular interactions present in the crystal structures of four biologically active derivatives of 1,3,4-oxadiazol-2(3H)-thiones. The study was primarily focused… read more here.
Keywords: oxadiazol thiones; hole; complex electronic; electronic interplay ... See more keywords
Computational approaches and sigma-hole interactions: general discussion.
Sign Up to like & getrecommendations! Published in 2017 at "Faraday discussions"
DOI: 10.1039/c7fd90061a
Abstract: Anthony Legon opened the discussion of the Introductory Lecture by Timothy Clark: In your lecture, you mentioned some ab initio calculations carried out on the weakly bound complex formed between argon and Br2, which you… read more here.
Keywords: geometry; sigma hole; hole interactions; approaches sigma ... See more keywords
Intramolecular π–hole interactions with nitro aromatics
Sign Up to like & getrecommendations! Published in 2019 at "CrystEngComm"
DOI: 10.1039/c9ce01015g
Abstract: A thorough CSD evaluation and DFT calculations reveal that intramolecular ElR⋯NO2 π-hole interactions can stabilize conformers of nitro aromatics by up to 2–3 kcal mol−1 when ElR and N separated by ≥4 bonds. read more here.
Keywords: interactions nitro; hole interactions; intramolecular hole; nitro aromatics ... See more keywords
Matere Bonds vs. Multivalent Halogen and Chalcogen Bonds: Three Case Studies
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27196597
Abstract: The term matere bond has been recently used to refer to an attractive noncovalent interaction between any element of group 7 acting as an electrophile and any atom (or group of atoms) acting as a… read more here.
Keywords: chalcogen bonds; matere bonds; hole interactions; chalcogen ... See more keywords