Results 31 to 40 of about 390,156 (271)
Development of covalent triazine frameworks as heterogeneous catalytic supports [PDF]
, 2019 Covalent triazine frameworks (CTFs) are established as an emerging class of porous organic polymers with remarkable features such as large surface area and permanent porosity, high thermal and chemical stability, and convenient functionalization that ...
Krishnaraj, Chidharth +3 more
core +1 more source
Chlorine Adsorption on Graphene: Chlorographene [PDF]
, 2012 We perform first-principles structure optimization, phonon frequency and finite temperature molecular dynamics calculations based on density functional theory to study the interaction of chlorine atoms with graphene predicting the existence of possible ...
Ciraci, Salim, Sahin, Hasan
core +2 more sources
Non-covalent binding interaction between phthalic acid esters and DNA
Environment International, 2022 The interaction of phthalic acid esters (PAEs) with DNA is known to be responsible for the disruption of endocrine functions and the teratogenic and carcinogenic effects.
Hao Cheng +6 more
doaj +1 more source
Frontiers in NutritionProteins and polyphenols are abundant in the daily diet of humans and their interactions influence, among other things, the texture, flavor, and bioaccessibility of food.
Kangyi Zhang +10 more
doaj +1 more source
DFT+DMFT study on soft moment magnetism and covalent bonding in SrRu$_2$O$_6$
, 2017 Dynamical mean-field theory is used to study the three orbital model of the $d^3$ compound SrRu$_2$O$_6$ both with and without explicitly including the O-$p$ states. Depending on the size of the Hund's coupling $J$, at low to intermediate temperatures we
Hariki, Atsushi +3 more
core +1 more source
Design of mechanical-robust phosphorescence materials through covalent click reaction
Nature Communications, 2023 It remains a great challenge to engineer materials with strong and stable interactions for the simultaneously mechanical-robust and room temperature phosphorescence-efficient materials.
Rui Tian, Shuo Gao, Kaitao Li, Chao Lu
doaj +1 more source
Supramolecular Materials, 2023 The self-healing capability of a material refers to its ability to autonomously heal fractures or defects and restore its original structures and functionalities.
Meng Wu, Linbo Han, Bin Yan, Hongbo Zeng
doaj +1 more source
A New Model of Chemical Bonding in Ionic Melts
, 2012 We developed a new physical model to predict macroscopic properties of inorganic molten systems using a realistic description of inter-atomic interactions.
Hess B. +3 more
core +1 more source
A hard metallic material: Osmium Diboride
, 2006 We calculate the structural and electronic properties of OsB2 using density functional theory with or without taking into account spin-orbit (SO) interaction.
D. M. Teter +9 more
core +1 more source
Thermochemistry of Non-Covalent Ion–Molecule Interactions [PDF]
Mass Spectrometry, 2013 The thermochemistry of non-covalent ion-molecule complexes has been examined by measuring quantitative bond dissociation energies using threshold collision-induced dissociation in guided ion beam tandem mass spectrometers (GIBMS). The methods used are briefly reviewed and several examples of the types of information and insight that can be obtained ...
P B, Armentrout, M T, Rodgers
openaire +2 more sources