The School of Chemistry, founded with the then Queen's College in 1849, is one of the most active in the country. The dynamic research activity within the school involves over sixty postgraduate students and postdoctoral researchers. Our undergraduate numbers are about 780; some 80 students are engaged in three-year General B. Sc. and four-year Honours B. Sc. programmes

Our mission may be summarised: excellence in teaching and research. Our programmes have the following objectives:

  • To train and educate students to the highest level of professional and scientific standards, and, international recognition.
  • To produce scientifically literate graduates with a broad and deep knowledge of fundamental chemical principles who can function independently with the confidence to tackle any problems in chemistry.
  • To expand the base of chemical knowledge through original research.

Collections in this community

Recent Submissions

  • Conformations of Myoglobin-derived Peptides at the Air-Water Interface Dataset 

    Cheung, David L. (NUI Galway, 2016-12-12)
    Simulation files, analysis scripts, and output data to accompany article: Cheung, David L. (2016). Conformations of Myoglobin-Derived Peptides at the Air–Water Interface. Langmuir, 32(18), 4405-4414. doi: 10.1021/ ...
  • Classification of narcotics in solid mixtures using principal component analysis and Raman spectroscopy 

    Ryder, Alan G. (ASTM International, 2002-03-01)
    Eighty-five solid samples consisting of illegal narcotics diluted with several different materials were analyzed by near-infrared (785 nm excitation) Raman spectroscopy. Principal Component Analysis (PCA) was employed to ...
  • Machine learning methods for quantitative analysis of Raman spectroscopy data 

    Madden, Michael G.; Ryder, Alan G. (Society of Photo-optical Instrumentation Engineers (SPIE), 2003-08-27)
    The automated identification and quantification of illicit materials using Raman spectroscopy is of significant importance for law enforcement agencies. This paper explores the use of Machine Learning (ML) methods in ...
  • An experimental and modeling study of the shock tube ignition of a mixture of n-heptane and n-propylbenzene as a surrogate for a large alkyl benzene 

    Darcy, Daniel; Mehl, Marco; Simmie, John M.; Würmel, Judith; Westbrook, Charles K.; Pitz, William J. (Elsevier ScienceDirect, 2012-07-11)
    Alkyl aromatics are an important chemical class in gasoline, jet and diesel fuels. In the present work, an n-propylbenzene and n-heptane mixture is studied as a possible surrogate for large alkyl benzenes contained in ...
  • Comparison of the performance of several recent hydrogen combustion mechanisms 

    Olm, Carsten; Zsély, István; Pálvölgyi, Róbert; Varga, Tamás; Nagy, Tibor; Curran, Henry J.; Turányi, Tamás (Elsevier ScienceDirect, 2014-03-12)
    A large set of experimental data was accumulated for hydrogen combustion: ignition measurements in shock tubes (770 data points in 53 datasets) and rapid compression machines (229/20), concentration time profiles in flow ...
  • Theoretical chemical kinetic study of the h-atom abstraction reactions from aldehydes and acids by Ḣ Atoms and ȮH, HȮ2, and ĊH3 radicals 

    Mendes, Jorge; Zhou, Chong-Wen; Curran, Henry J. (American Chemical Society, 2014-11-11)
    We have performed a systematic, theoretical chemical kinetic investigation of H atom abstraction by H atoms and OH, HO2, and CH3 radicals from aldehydes (methanal, ethanal, propanal, and isobutanal) and acids (methanoic ...
  • Theoretical study of the rate constants for the hydrogen atom abstraction reactions of esters with •OH radicals 

    Mendes, Jorge; Zhou, Chong-Wen; Curran, Henry J. (American Chemical Society, 2014-05-30)
    A systematic investigation of the rate constants for hydrogen atom abstraction reactions by hydroxyl radicals on esters has been performed. The geometry optimizations and frequency calculations were obtained using the ...
  • Oxidation of ethylene-air mixtures at elevated pressures, part 2: chemical kinetics 

    Kopp, Madeleine M.; Donato, Nicole S.; Petersen, Eric L.; Metcalfe, Wayne K.; Burke, Sinéad M.; Curran, Henry J. (American Institute of Aeronautics and Astronautics, 2014-03-27)
    A chemical kinetics submechanism for small molecular weight hydrocarbons was modified by adjusting rate constants to produce better agreement with recent ethylene ignition delay time data compared with an earlier version ...
  • Oxidation of ethylene-air mixtures at elevated pressures, part 1: experimental results 

    Kopp, Madeleine M.; Donato, Nicole S.; Petersen, Eric L.; Metcalfe, Wayne K.; Burke, Sinéad M.; Curran, Henry J. (American Institute of Aeronautics and Astronautics, 2014-03-26)
    Shock-tube experiments have been performed to determine ignition delay times of undiluted ethylene air mixtures for temperatures from 1003 to 1401 K, at equivalence ratios from 0.3 to 2.0, and at pressures from 1.1 to 24.9 ...
  • A comprehensive combustion chemistry study of 2,5-dimethylhexane 

    Sarathy, S. Mani; Javed, Tamour; Karsenty, Florent; Heufer, Alexander; Wang, Weijing; Park, Sungwoo; Elwardany, Ahmed; Farooq, Aamir; Westbrook, Charles K.; Pitz, William J.; Oehlschlaeger, Matthew A.; Dayma, Guillaume; Curran, Henry J.; Dagaut, Philippe (Elsevier ScienceDirect, 2014-01-16)
    Iso-paraffinic molecular structures larger than seven carbon atoms in chain length are commonly found in conventional petroleum, Fischer-Tropsch (FT), and other alternative hydrocarbon fuels, but little research has been ...
  • A high-pressure rapid compression machine study of n-propylbenzene ignition 

    Darcy, Daniel; Tobin, Colin; Metcalfe, Wayne; Pitz, William J.; Nakamura, Hisashi; Westbrook, Charles K.; Curran, Henry J. (Elsevier ScienceDirect, 2013-08-28)
    This study presents new ignition delay data measured in a rapid compression machine over a wide range temperature, pressure and fuel/air ratio. This data is an extension of that measured previously (D. Darcy, C.J. Tobin, ...
  • An experimental and kinetic modeling study of the pyrolysis and oxidation of n-C-3-C-5 aldehydes in shock tubes 

    Pellucci, Matteo; Somers, Kieran P.; Yasunaga, Kenji; Burke, Ultan; Alessio, Frassoldati; Ranzi, Eliseo; Curran, Henry J.; Faravelli, Tiziano (Elsevier ScienceDirect, 2015-08-24)
    Due to the increasing interest in the use of biofuels for energy production, it is of great importance to better understand the combustion and thermal decomposition characteristics of species such as aldehydes. These are ...
  • An experimental and modeling study of diethyl carbonate oxidation 

    Nakamura, Hisashi; Curran, Henry J.; Córdoba, Angel Polo; Pitz, William J.; Dagaut, Philippe; Togbé, Casimir; Sarathy, S. Mani; Mehl, Marco; Agudelo, John R.; Bustamante, Felipe (Elsevier ScienceDirect, 2015-01-19)
    Diethyl carbonate (DEC) is an attractive biofuel that can be used to displace petroleum-derived diesel fuel, thereby reducing CO2 and particulate emissions from diesel engines. A better understanding of DEC combustion ...
  • Critical evaluation of thermochemical properties of C-1-C-4 species: updated group-contributions to estimate thermochemical properties 

    Burke, S. M.; Simmie, J. M.; Curran, Henry J. (AIP Publishing, 2015-01-05)
    A review of literature on enthalpies of formation and molar entropies for alkanes, alkenes, alcohols, hydroperoxides, and their associated radicals has been compiled and critically evaluated. By comparing literature values, ...
  • Experimental and kinetic modeling study of 2-methyl-2-butene: allylic hydrocarbon kinetics 

    Westbrook, Charles K.; Pitz, William J.; Mehl, Marco; Glaude, Pierre-Alexandre; Herbinet, Olivier; Bax, Sarah; Battin-Leclerc, Frederique; Mathieu, Olivier; Petersen, Eric L.; Bugler, John; Curran, Henry J. (American Chemical Society, 2015-03-20)
    Two experimental studies have been carried out on the oxidation of 2-methyl-2-butene, one measuring ignition delay times behind reflected shock waves in a stainless steel shock tube, and the other measuring fuel, intermediate, ...
  • Influence of steam dilution on the ignition of hydrogen, syngas and natural gas blends at elevated pressures 

    Donohoe, Nicola; Heufer, Karl A.; Aul, Christopher J.; Petersen, Eric L.; Bourquec, Gilles; Gordon, Robert; Curran, Henry J. (Elsevier ScienceDirect, 2014-11-10)
    This paper presents the influence of steam dilution on the autoignition behaviour of hydrogen, carbon monoxide, syngas, methane, and natural gas mixtures under gas turbine-relevant conditions. Rapid compression machine ...
  • An experimental and modeling study of surrogate mixtures of n-propyl- and n-butylbenzene in n-heptane to simulate n-decylbenzene ignition 

    Darcy, D,Nakamura, H,Tobin, CJ,Mehl, M,Metcalfe, WK,Pitz, WJ,Westbrook, CK,Curran, HJ; Darcy, Daniel; Nakamura, Hisashi; Tobin, Colin J.; Mehl, Marco; Metcalfe, Wayne K.; Pitz, William J.; Westbrook, Charles K.; Curran, Henry J. (Elsevier ScienceDirect, 2014-01-11)
    This paper presents experimental data for the oxidation of two surrogates for the large alkylbenzene class of compounds contained in diesel fuels, namely n-decylbenzene. A 57:43 molar% mixture of n-propylbenzene:n-heptane ...
  • An experimental and modeling study of propene oxidation. Part 1: Speciation measurements in jet-stirred and flow reactors 

    Burke, Sinéad M.; Metcalfe, Wayne; Herbinet, Olivier; Battin-Leclerc, Frédérique; Haas, Francis M.; Santner, Jeffrey; Dryer, Frederick L.; Curran, Henry J. (Elsevier ScienceDirect, 2014-06-20)
    Propene is a significant component of Liquefied Petroleum Gas (LPG) and an intermediate in the combustion of higher order hydrocarbons. To better understand the combustion characteristics of propene, this study and its ...
  • An experimental and modeling study of propene oxidation. Part 2: Ignition delay time and flame speed measurements 

    Burke, Sinéad M.; Burke, Ultan; Mc Donagh, Reuben; Mathieu, Olivier; Osorio, Irmis; Keesee, Charles; Morones, Anibal; Petersen, Eric L.; Wang, Weijing; DeVerter, Trent A.; Oehlschlaeger, Matthew A.; Rhodes, Brandie; Hanson, Ronald K.; Davidson, David F.; Weber, Bryan W.; Sung, Chih-Jen; Santner, Jeffrey; Ju, Yiguang; Haas, Francis M.; Dryer, Frederick L.; Volkov, Evgeniy N.; Nilsson, Elna J. K.; Konnov, Alexander A.; Alrefae, Majed; Khaled, Fethi; Farooq, Aamir; Dirrenberger, Patricia; Glaude, Pierre-Alexandre; Battin-Leclerc, Frédérique; Curran, Henry J. (Elsevier ScienceDirect, 2014-09-11)
    Experimental data obtained in this study (Part II) complement the speciation data presented in Part I, but also offer a basis for extensive facility cross-comparisons for both experimental ignition delay time (IDT) and ...
  • Experimental and computational examination of anastellin (FnIII1c)-polymer interactions 

    Mallinson, David; Cheung, David L.; Simionesie, Dorin; Mullen, Alexander B.; Zhang, Zhenyu J.; Lamprou, Dimitrios A. (Wiley, 2016-10-24)
    Using a combination of experimental and computational approaches, the interaction between anastellin, a recombinant fragment of fibronectin, and representative biomaterial surfaces has been examined. Anastellin and ...

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