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ISSN:1089-5639

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

Creator: Wilson, David J. D. , Marsden, Colin J. , von Nagy-Felsobuki, Ellak I.
Resource Type: journal article
Date: 2002

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

Creator: Da Silva, Gabriel , Kennedy, Eric M. , Dlugogorski, Bogdan Z.
Resource Type: journal article
Date: 2006

Quantum chemical study of low temperature oxidation mechanism of dibenzofuran

Creator: Altarawneh, Mohammednoor , Dlugogorski, Bogdan Z. , Kennedy, Eric M. , Mackie, John C.
Resource Type: journal article
Date: 2006

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

Creator: Da Silva , Gabriel , Kennedy, Eric M. , Dlugogorski, Bogdan Z.
Resource Type: journal article
Date: 2007

Interaction between tetramethylcucurbit[6]uril and some pyridine derivates

Creator: Cong, Hang , Tao, Long-Ling , Yu, Yi-Hua , Tao, Zhu , Yang, Fan , Zhao, Yun-Jie , Xue, Sai-Feng , Lawrance, Geoffrey A. , Wei, Gang
Resource Type: journal article
Date: 2007

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

Creator: Altarawneh, Mohammednoor , Dlugogorski, Bogdan Z. , Kennedy, Eric M. , Mackie, John C.
Resource Type: journal article
Date: 2007

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

Creator: Page, Alister J. , von Nagy-Felsobuki, Ellak I.
Resource Type: journal article
Date: 2007

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

Creator: Altarawneh, Mohammednoor , Dlugogorski, Bogdan Z. , Kennedy, Eric M. , Mackie, John C.
Resource Type: journal article
Date: 2007

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

Creator: 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.
Resource Type: journal article
Date: 2007

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

Creator: Altarawneh, Mohammednoor , Kennedy, Eric M. , Dlugogorski, Bogdan Z. , Mackie, John C.
Resource Type: journal article
Date: 2008

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

Creator: Altarawneh, Mohammednoor , Dlugogorski, Bogdan Z. , Kennedy, Eric M. , Mackie, John C.
Resource Type: journal article
Date: 2008

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

Creator: McCann, Nichola , Phan, Duong , Wang, Xiaoguang , Conway, William , Burns, Robert , Attalla, Moetaz , Puxty, Graeme , Maeder, Marcel
Resource Type: journal article
Date: 2009

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

Creator: Page, Alister J. , Moghtaderi, Behdad
Resource Type: journal article
Date: 2009

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

Creator: Wang, Xiaoguang , Conway, William , Burns, Robert , McCann, Nichola , Maeder, Marcel
Resource Type: journal article
Date: 2010

Theoretical study of the ammonia-hypochlorous acid reaction mechanism

Creator: Rayson, Mark S. , Altarawneh, Mohammednoor , Mackie, John C. , Kennedy, Eric M. , Dlugogorski, Bogdan Z.
Resource Type: journal article
Date: 2010

Theoretical study of unimolecular decomposition of catechol

Creator: Altarawneh, Mohammednoor , Dlugogorski, Bogdan Z. , Kennedy, Eric M. , Mackie, John C.
Resource Type: journal article
Date: 2010

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

Creator: Altarawneh, Mohammednoor , Al-Muhtaseb, Ala'a H. , Dlugogorski, Bogdan Z. , Kennedy, Eric M. , Mackie, John C.
Resource Type: journal article
Date: 2010

Thermochemical properties and decomposition pathways of three isomeric semiquinone radicals

Creator: Altarawneh, Mohammednoor , Dlugogorski, Bogdan Z. , Kennedy, Eric M. , Mackie, John C.
Resource Type: journal article
Date: 2010

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

Creator: Conway, William , Wang, Xiaoguang , Fernandes, Debra , Burns, Robert , Lawrance, Geoffrey , Puxty, Graeme , Maeder, Marcel
Resource Type: journal article
Date: 2011

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

Creator: Wang, Xiaoguang , Conway, William , Fernandes, Debra , Lawrance, Geoffrey , Burns, Robert , Puxty, Graeme , Maeder, Marcel
Resource Type: journal article
Date: 2011

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