Limitations of Global Hybrids in Predicting the Geometries and Torsional Energy Barriers of Dimeric Systems and the Role of Hartree Fock and DFT Exchange
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26056
Abstract: Prediction of accurate geometries is a prerequisite for accurate prediction of molecular properties. Impact of Hartree Fock (HF) exchange (a0) on geometry in the framework of DFT is investigated by monitoring dihedral angles, bond length… read more here.
Keywords: barriers dimeric; global hybrids; torsional energy; energy barriers ... See more keywords
Reactivities of silane coupling agents in the silica/rubber composites: Theoretical insights into the relationships between energy barriers and electronic characteristics
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27024
Abstract: Si69 and Si75, typical commodities of silane coupling agents, are often employed in tire recipes to work as the bridges connecting silica and polymers, with which rolling resistance and wet traction are enhanced without loss… read more here.
Keywords: electronic characteristics; energy barriers; silane coupling; coupling agents ... See more keywords
CO2 adsorption enhancement over Al/C-doped h-BN: A DFT study.
Sign Up to like & getrecommendations! Published in 2021 at "Chemosphere"
DOI: 10.1016/j.chemosphere.2021.133396
Abstract: Reducing energy barriers of CO2 being chemisorbed on hexagonal boron nitride (h-BN) is a kernel step to efficiently and massively capture CO2. In this study, aluminum/carbon (Al/C) atoms are used as dopants to alter surface… read more here.
Keywords: energy; co2 adsorption; study; mol ... See more keywords
Reducing energy barriers of chemical reactions with a nanomicrocell catalyst consisting of integrated active sites in conductive matrices
Sign Up to like & getrecommendations! Published in 2019 at "Science Bulletin"
DOI: 10.1016/j.scib.2019.02.004
Abstract: Abstract Reducing energy barriers of chemical reactions is the never-ending endeavor of chemists. Inspired by the high reactivity of primary cells, we develop a nanosized fuel cell catalyst (denoted as nanomicrocell catalyst), consisting of integrated… read more here.
Keywords: chemical reactions; nanomicrocell catalyst; energy barriers; barriers chemical ... See more keywords
Energy Barriers for Steroid Hormone Transport in Nanofiltration.
Sign Up to like & getrecommendations! Published in 2022 at "Environmental science & technology"
DOI: 10.1021/acs.est.2c04658
Abstract: Nanofiltration (NF) membranes can retain micropollutants (MPs) to a large extent, even though adsorption into the membrane and gradual permeation result in breakthrough and incomplete removal. The permeation of MPs is investigated by examining the… read more here.
Keywords: energy barriers; energy; permeation; transport ... See more keywords
Spin-reversal energy barriers of 305 K for Fe2+ d6 ions with linear ligand coordination.
Sign Up to like & getrecommendations! Published in 2017 at "Nanoscale"
DOI: 10.1039/c7nr03041j
Abstract: A remarkably large magnetic anisotropy energy of 305 K is computed by quantum chemistry methods for divalent Fe2+ d6 substitutes at Li-ion sites with D6h point-group symmetry within the solid-state matrix of Li3N. This is… read more here.
Keywords: reversal energy; coordination; energy; spin reversal ... See more keywords
Energy barriers for Dy and H penetrating graphene on 6H-SiC(0001) and freestanding bilayer graphene from first-principles calculations
Sign Up to like & getrecommendations! Published in 2021 at "Applied Physics Letters"
DOI: 10.1063/5.0056916
Abstract: Currently, intercalation of foreign guest atoms into two-dimensional (2D) layered van der Waals materials is an active research area motivated in part by the development of next-generation energy-storage technologies and optoelectronic devices. One such extensively… read more here.
Keywords: bilayer graphene; energy; graphene; energy barriers ... See more keywords