Browsing Chemical and Bioprocess Engineering Research Collection by Author "Mooney, Damian A."

DSpace/Manakin Repository

You are here:
Research Repository UCD
>
College of Engineering & Architecture
>
School of Chemical and Bioprocess Engineering
>
Chemical and Bioprocess Engineering Research Collection
>
Browsing Chemical and Bioprocess Engineering Research Collection by Author

Browsing Chemical and Bioprocess Engineering Research Collection by Author "Mooney, Damian A."

Now showing items 1-4 of 4

Comparative studies for evaluation of CO2 fixation in the cavity of the Rubisco enzyme using QM, QM/MM and linear-scaling DFT methods

El-Hendawy, Morad M. ; English, Niall J. ; Mooney, Damian A. (Springer-Verlag, 2013-02)

We evaluate the minimum energy configuration (MM) and binding free energy (QM/MM and QM) of CO2 to Rubisco, of fundamental importance to the carboxylation step of the reaction. Two structural motifs have been used to achieve ...
Electronic structures of N- and C-doped NiO from first-principles calculations

Long, Run ; English, Niall J. ; Mooney, Damian A. (Elsevier, 2010-02-15)

The large intrinsic band gap of NiO has hindered severely its potential application under visible-light irradiation. In this study, we have performed first-principles calculations on the electronic properties of N- and ...
Electrophoretic deposition of poly(3-decylthiophene) onto gold-mounted cadmium selenide nanorods

Garate, Jose-Antonio ; English, Niall J. ; Singh, Ajay ; Ryan, Kevin M. ; Mooney, Damian A. ; MacElroy, J. M. Don (ACS Publications, 2011-09-21)

Molecular mechanisms of electrophoretic deposition (EPD) of poly(3-decylthiophene) (P3DT) molecules onto vertically aligned cadmium selenide arrays have been studied using large-scale, nonequilibrium molecular dynamics ...
A theoretical thermodynamic investigation of cascade reactions in dinuclear octa-azacryptates involving carbon dioxide

English, Niall J. ; Mooney, Damian A. (Springer, 2011)

This paper investigates the thermodynamics of gas-phase CO2 cascade uptake-reactions in the form of carbonate or methoxycarbonate anions in the host cavity of various dinuclear octa-azacryptates of m-CH2C6H4CH2 and ...