Publications by authors named "Dinushka Herath"
Does repeat synthesis in materials chemistry obey a power law?
Proc Natl Acad Sci U S A
January 2020
Article Synopsis
- The study investigates the reproducibility of scientific data by analyzing how often the synthesis of new materials is repeated in literature, focusing particularly on metal-organic frameworks (MOFs).
- A power-law model is proposed to describe the frequency of repeat syntheses, indicating that while many MOFs follow this model, some "supermaterials" are synthesized much more frequently than predicted.
- The findings suggest that many repeat syntheses may not be documented in publications, highlighting opportunities to improve reporting of reproducible experiments in materials chemistry.
We report a DFT computational study (M06-2X) of π-facial selectivity in the Diels-Alder reactions of thiophene 1-oxide. The preference for the syn cycloaddition arises because the ground state geometry of thiophene 1-oxide is predistorted into an envelope conformation that resembles the syn transition state geometry. The syn distortion occurs to minimize the effect of hyperconjugative antiaromaticity in the thiophene 1-oxide, arising from overlap of the σ* with the π-system.
View Article and Find Full Text PDFDensity functional theory (DFT) calculations were performed to study doping of two nitrogen atoms at different positions on a finite-sized graphene model of CH. We examined 21 structures of double nitrogen doped graphene to calculate their relative stabilities. The structure with two nitrogen atoms located apart is the most stable among the positional isomers considered in this study.
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