Browsing School of Chemical and Bioprocess Engineering by Author "Mooney, Damian A."

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Browsing School of Chemical and Bioprocess Engineering by Author

Browsing School of Chemical and Bioprocess Engineering by Author "Mooney, Damian A."

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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 ...
Mechanism of Atmospheric CO2 Fixation in the Cavities of a Dinuclear Cryptate

El-Hendawy, Morad M. ; English, Niall J. ; Mooney, Damian A. (ACS Publications, 2012-05-07)

Using density functional theory (DFT) methods, we have investigated two possible mechanisms for atmospheric CO2 fixation in the cavity of the dinuclear zinc (II) octaazacryptate, and the subsequent reaction with methanol ...
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 ...