Computational insight into asymmetric uranyl‐salophen coordinated with α, β‐unsaturated aldehydes and ketones
Sign Up to like & getrecommendations! Published in 2018 at "Applied Organometallic Chemistry"
DOI: 10.1002/aoc.4137
Abstract: The study of the catalytic activity and activation mechanism of asymmetric uranyl-salophens with α, β-unsaturated aldehydes or α, β-unsaturated ketones, is a research hotspot. In this paper, the complexes of the uranyl–salophen(U-S) modified by unilateral… read more here.
Keywords: unsaturated aldehydes; asymmetric uranyl; aldehydes ketones; uranyl salophen ... See more keywords
Computational insight into the structural properties and redox chemistry of poly (ethylene carbonate) as electrolytes for Lithium batteries
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Electroanalytical Chemistry"
DOI: 10.1016/j.jelechem.2021.114995
Abstract: Abstract New electrolytes with high electrochemical stability and ionic conductivity are important in the development of lithium ion batteries. Polyethylene carbonate (PEC) is a very promising candidate. Herein, the DFT modeling approach is performed to… read more here.
Keywords: computational insight; ion; insight structural; pec ... See more keywords
Computational Insight into Calcium–Sulfate Ion Pair Formation
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b09820
Abstract: The thermodynamics of ion pair formation between Ca2+ and SO42– has been studied using a rigid ion force field, the polarizable AMOEBA force field, and ab initio molecular dynamics simulation. The results obtained from the… read more here.
Keywords: ion pair; computational insight; ion; pair formation ... See more keywords
Computational Insight into Metallated Graphynes as Single Atom Electrocatalysts for Nitrogen Fixation.
Sign Up to like & getrecommendations! Published in 2022 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.2c05087
Abstract: The electrochemical nitrogen reduction reaction (NRR) is expected to achieve sustainable ammonia synthesis via direct nitrogen fixation; however, the high-quality catalysts that play a crucial role in the NRR are still lacking. The emerging transition… read more here.
Keywords: insight metallated; teb systems; metallated graphynes; graphynes single ... See more keywords
Computational insight into the origin of unexpected contrast in chiral markers as revealed by STM.
Sign Up to like & getrecommendations! Published in 2018 at "Nanoscale"
DOI: 10.1039/c7nr07395j
Abstract: Internal substituents can serve the double purpose of generating stereogenic centers and (potentially) being identifiable with Scanning Tunneling Microscopy (STM) in 2D self-assembled molecular layers. We investigate computationally the origin of stark contrast variations in… read more here.
Keywords: unexpected contrast; contrast chiral; insight origin; origin unexpected ... See more keywords
Helicate versus Mesocate in Quadruple-Stranded Lanthanide Cages: A Computational Insight
Sign Up to like & getrecommendations! Published in 2022 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms231810619
Abstract: To drive the synthesis of metallo-supramolecular assemblies (MSAs) and to fully exploit their functional properties, robust computational tools are crucial. The capability to model and to rationalize different parameters that can influence the outcome is… read more here.
Keywords: quadruple stranded; versus mesocate; mesocate quadruple; computational insight ... See more keywords
Theoretical and Computational Insight into Solvent and Specific Ion Effects for Polyelectrolytes: The Importance of Local Molecular Interactions
Sign Up to like & getrecommendations! Published in 2020 at "Molecules"
DOI: 10.3390/molecules25071661
Abstract: Polyelectrolytes in solution show a broad plethora of interesting effects. In this short review article, we focus on recent theoretical and computational findings regarding specific ion and solvent effects and their impact on the polyelectrolyte… read more here.
Keywords: theoretical computational; specific ion; insight solvent; ion ... See more keywords
Computational insight into the anticholinesterase activities and electronic properties of physostigmine analogs.
Sign Up to like & getrecommendations! Published in 2019 at "Future medicinal chemistry"
DOI: 10.4155/fmc-2018-0421
Abstract: Aim: Alzheimer's disease (AD) is known to be themajor cause of dementia among the elderly. The structural properties and binding interactions of the AD drug physostigmine (-)-phy, and its analogues (-)-hex and (-)-phe and (+)-phe,… read more here.
Keywords: anticholinesterase activities; properties physostigmine; activities electronic; computational insight ... See more keywords