Gaussian Calculation

This dataset contains digital models of three carbonate (Indiana limestone, Estaillades limestone and Edwards Brown Dolomite) and two sandstone (Bentheimer and Bunter) cores with varying degrees of heterogeneity types and length scales. The models define the spatial distribution of porosity and capillary heterogeneity, and can simulate core floods. To build these models, the workflow by Jackson et al. (2018) was followed. It combines observations from coreflood experiments with a numerical optimisation scheme to characterise the...

This dataset is the experimental data from "Morphological Computation of Haptic Perception of a Controllable Stiffness Probe".

Gaussian Calculation

Gaussian Calculation

Gaussian Calculation

Gaussian Calculation

0.753 g (5 mmol) of thymol and 1.655g (5.5 mmol) of nonadecanoic acid was measured out. In a round bottom flask with a magnetic stirrer bar, 15mL of acetonitrile, 0.5 mmol of DMAP and 6.5 mmol of EDC·HCl was added. Then the acid and thymol were added add with the aid of acetonitrile (10 mL) each. Heater and stirring was turned on after the condenser was set to run (100 °C). TLC assessments were carried...

Gaussian Calculation

Gaussian Calculation

5-formyl-2-methoxyphenyl 4-(tert-butyl)cyclohexane-1-carboxylate is synthesised by reacting 5-formyl-2-methoxyphenyl 4-(tert-butyl)cyclohexane-1-carboxylic acid and isovanillin (3-Hydroxy-4-methoxybenzaldehyde).

Gaussian Calculation

A novel ester, 4-allyl-2-methoxyphenyl 2-cyclopropylacetate, was synthesised according to the following procedure: Eugenol (0.8290 g, 5.05 mmol) and cyclopropylacetic acid (0.0564 g, 5.63 mmol) were heated under reflux with acetonitrile, DMAP and EDC.HCl at ~95 °C with stirring. The reaction was monitored every 20 mins using TLC and was complete after 1 hr resulting in a clear pale-yellow liquid. After adding hexane, the mixture was washed with HCl, NaHCO3, distilled water and saturated NaCl(aq). The...

TS1, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1594.918557, ΔΔG = 8.37, ΔΔΔG = 1.72

TS1, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1944.723463, ΔΔG = 7.24, ΔΔΔG = 3.29

Gaussian Calculation

Pb-based halide perovskites have recently showed great potential in various applications such as solar cells, optoelectronics and photocatalysis. Despite their high performance, the Pb2+ toxicity along with poor stability hinder long term applications in photocatalysis. Herein, we report mechanochemically prepared Pb-free Cs2AgBiBr6 double perovskite nanoplates and their heterostructure with Cu-loaded reduced graphene oxide (Cu-RGO) for gas-phase photocatalytic CO2 reduction using water vapor as proton source in the absence of a hole scavenger. The resulting Cs2AgBiBr6-Cu-RGO...

TS2, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1594.9213 ΔΔG = 6.65

Gaussian Calculation

Gaussian Calculation

Gaussian Calculation

TS3, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1362.8923, ΔΔG = 6.59

TS4, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1480.6776 , ΔΔG = 6.15

TS3, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1323.6251, ΔΔG = 8.85

Gaussian Calculation