Established and Emerging Computational Tools to Study Homogeneous Catalysis—From Quantum Mechanics to Machine Learning
Sign Up to like & getrecommendations! Published in 2020 at "Chem"
DOI: 10.1016/j.chempr.2020.07.008
Abstract: Summary Computational chemistry has emerged as a powerful tool to gain insight on the molecular details of complex catalytic mechanisms—to uncover novel catalysis concepts or assist in the rational design of catalytic reactivities. Here, we… read more here.
Keywords: chemistry; catalysis quantum; homogeneous catalysis; study homogeneous ... See more keywords
A Numerical Study of the Homogeneous Elliptic Equation with Fractional Boundary Conditions
Sign Up to like & getrecommendations! Published in 2017 at "Fractional Calculus and Applied Analysis"
DOI: 10.1515/fca-2017-0018
Abstract: Abstract We consider the homogeneous equation Au = 0, where A is a symmetric and coercive elliptic operator in H1(Ω) with Ω bounded domain in ℝd. The boundary conditions involve fractional power α, 0 <… read more here.
Keywords: boundary conditions; numerical study; elliptic equation; equation ... See more keywords