A surface site interaction point methodology for macromolecules and huge molecular databases
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24695
Abstract: Determining the position and magnitude of Surface Site Interaction Points (SSIP) is a useful technique for understanding intermolecular interactions. SSIPs have been used for the prediction of solvation properties and for virtual co‐crystal screening. To… read more here.
Keywords: methodology; molecular databases; site interaction; surface site ... See more keywords
Quantum Correlation in the XY Spin Model with Anisotropic Three-Site Interaction
Sign Up to like & getrecommendations! Published in 2018 at "International Journal of Theoretical Physics"
DOI: 10.1007/s10773-018-3772-9
Abstract: We investigate pairwise entanglement and quantum discord (QD) in the XY spin model with anisotropic three-site interaction at zero and finite temperatures. For both the nearest-neighbor spins and the next nearest-neighbor spins, special attention is… read more here.
Keywords: nearest neighbor; neighbor spins; anisotropic three; site interaction ... See more keywords
Tuning the Site-to-Site Interaction in Ru-M (M = Co, Fe, Ni) Diatomic Electrocatalysts to Climb up the Volcano Plot of Oxygen Electroreduction.
Sign Up to like & getrecommendations! Published in 2022 at "ACS nano"
DOI: 10.1021/acsnano.2c02324
Abstract: The modulating of the geometric and electronic structures of metal-N-C atomic catalysts for improving their performance in catalyzing oxygen reduction reactions (ORRs) is highly desirable yet challenging. We herein report a delicate "encapsulation-substitution" strategy for… read more here.
Keywords: site interaction; site site; oxygen; site ... See more keywords
Supported Ionic Liquid Membranes with Dual-Site Interaction Mechanism for Efficient Separation of CO2
Sign Up to like & getrecommendations! Published in 2019 at "ACS Sustainable Chemistry & Engineering"
DOI: 10.1021/acssuschemeng.9b01604
Abstract: Selective separation of CO2 from flue gas conforms to the criterion of sustainable society. Herein, a series of imidazolium-based phenolate ionic liquids (ILs) that have dual-site interaction centers to isolate CO2 from N2 by supported… read more here.
Keywords: dual site; co2; supported ionic; site interaction ... See more keywords