Ab initio structures and stabilities of doubly charged diatomic metal helides for the first row transition metals

- Wilson, David J. D., Marsden, Colin J., von Nagy-Felsobuki, Ellak I.

Ab initio procedure for aqueous-phase pKa calculation: the acidity of nitrous acid

- Da Silva, Gabriel, Kennedy, Eric M., Dlugogorski, Bogdan Z.

Quantum chemical study of low temperature oxidation mechanism of dibenzofuran

- Altarawneh, Mohammednoor, Dlugogorski, Bogdan Z., Kennedy, Eric M., Mackie, John C.

Ab initio study of bonding between nucleophilic species and the nitroso group

- Da Silva , Gabriel, Kennedy, Eric M., Dlugogorski, Bogdan Z.

Interaction between tetramethylcucurbit[6]uril and some pyridine derivates

- Cong, Hang, Tao, Long-Ling, Yu, Yi-Hua, Tao, Zhu, Yang, Fan, Zhao, Yun-Jie, Xue, Sai-Feng, Lawrance, Geoffrey A., Wei, Gang

Quantum chemical investigation of formation of polychlorodibenzo-p-dioxins and dibenzofurans from oxidation and pyrolysis of 2-chlorophenol

- Altarawneh, Mohammednoor, Dlugogorski, Bogdan Z., Kennedy, Eric M., Mackie, John C.

Rovibrational spectra of LiH₂⁺, LiHD⁺ and LiD₂⁺ determined from FCI property surfaces

- Page, Alister J., von Nagy-Felsobuki, Ellak I.

Theoretical study of reaction pathways of dibenzofuran and dibenzo-p-dioxin under reducing conditions

- Altarawneh, Mohammednoor, Dlugogorski, Bogdan Z., Kennedy, Eric M., Mackie, John C.

Understanding and improving solid-state polymer/C₇₀-fullerene bulk-heterojunction solar cells using ternary porphyrin blends

- Dastoor, Paul C., McNeill, Christopher R., Thordarson, Pall, Crossley, Maxwell J., Hush, Noel S., Reimers, Jeffrey R., Frohne, Holger, Foster, Christopher J., Dean, Benjamin, Fell, Christopher J., Belcher, Warwick J., Campbell, Wayne M., Officer, David L., Blake, Iain M.

Computational study of the oxidation and decomposition of dibenzofuran under atmospheric conditions

- Altarawneh, Mohammednoor, Kennedy, Eric M., Dlugogorski, Bogdan Z., Mackie, John C.

Quantum chemical and kinetic study of formation of 2-chlorophenoxy radical from 2-chlorophenol: unimolecular decomposition and bimolecular reactions with H, OH, Cl, and O₂

- Altarawneh, Mohammednoor, Dlugogorski, Bogdan Z., Kennedy, Eric M., Mackie, John C.

Kinetics and mechanism of carbamate formation from CO₂(aq), carbonate species, and monoethanolamine in aqueous solution

- McCann, Nichola, Phan, Duong, Wang, Xiaoguang, Conway, William, Burns, Robert, Attalla, Moetaz, Puxty, Graeme, Maeder, Marcel

Molecular dynamics simulation of the low-temperature partial oxidation of CH4

- Page, Alister J., Moghtaderi, Behdad

Comprehensive study of the hydration and dehydration reactions of carbon dioxide in aqueous solution

- Wang, Xiaoguang, Conway, William, Burns, Robert, McCann, Nichola, Maeder, Marcel

Theoretical study of the ammonia-hypochlorous acid reaction mechanism

- Rayson, Mark S., Altarawneh, Mohammednoor, Mackie, John C., Kennedy, Eric M., Dlugogorski, Bogdan Z.

Theoretical study of unimolecular decomposition of catechol

- Altarawneh, Mohammednoor, Dlugogorski, Bogdan Z., Kennedy, Eric M., Mackie, John C.

Theoretical study on the thermodynamic properties and self-decomposition of methylbenzenediol isomers

- Altarawneh, Mohammednoor, Al-Muhtaseb, Ala'a H., Dlugogorski, Bogdan Z., Kennedy, Eric M., Mackie, John C.

Thermochemical properties and decomposition pathways of three isomeric semiquinone radicals

- Altarawneh, Mohammednoor, Dlugogorski, Bogdan Z., Kennedy, Eric M., Mackie, John C.

Comprehensive kinetic and thermodynamic study of the reactions of CO₂(aq) and HCO₃⁻ with monoethanolamine (MEA) in aqueous solution

- Conway, William, Wang, Xiaoguang, Fernandes, Debra, Burns, Robert, Lawrance, Geoffrey, Puxty, Graeme, Maeder, Marcel

Kinetics of the reversible reaction of CO₂(aq) with ammonia in aqueous solution

- Wang, Xiaoguang, Conway, William, Fernandes, Debra, Lawrance, Geoffrey, Burns, Robert, Puxty, Graeme, Maeder, Marcel