Assessment of Theoretical Procedures for Calculating Barrier Heights for a Diverse Set of Water-Catalyzed Proton-Transfer Reactions
Karton, Amir, O’Reilly, Robert J, Radom, Leo
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (26.04.2012)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (26.04.2012)
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Journal Article
Trade-Off between Degradation Efficiency and Recyclability: Zeolite-Enhanced Ni3−xCoxS4 Catalyst for Photocatalytic Degradation of Methylene Blue
Lagunay, Rachel Anne E., Adalim, Ritche Roi B., Tleubekova, Aruzhan, Suleimenova, Diana, Fernandez, Marvin Jose F., O’Reilly, Robert J., Balanay, Mannix P.
Published in Molecules (Basel, Switzerland) (03.09.2024)
Published in Molecules (Basel, Switzerland) (03.09.2024)
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Journal Article
Determination of Barrier Heights for Proton Exchange in Small Water, Ammonia, and Hydrogen Fluoride Clusters with G4(MP2)-Type, MPn, and SCS-MPn ProceduresA Caveat
Karton, Amir, O’Reilly, Robert J, Chan, Bun, Radom, Leo
Published in Journal of chemical theory and computation (11.09.2012)
Published in Journal of chemical theory and computation (11.09.2012)
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Journal Article
Tailoring the Optoelectronic Properties of Soybean-Derived Nitrogen Self-Doped Carbon Dots through Composite Formation with KCl and Zeolite, Synthesized Using Autogenic Atmosphere Pyrolysis
Lagunay, Rachel Anne E, Akhetova, Banu, O’Reilly, Robert J, Balanay, Mannix P
Published in Crystals (Basel) (01.04.2024)
Published in Crystals (Basel) (01.04.2024)
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Journal Article
Effect of Substituents on the Preferred Modes of One-Electron Reductive Cleavage of N–Cl and N–Br Bonds
O’Reilly, Robert J, Karton, Amir, Radom, Leo
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.01.2013)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.01.2013)
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Journal Article
An assessment of theoretical procedures for π-conjugation stabilisation energies in enones
Yu, Li-Juan, Sarrami, Farzaneh, Karton, Amir, O'Reilly, Robert J.
Published in Molecular physics (03.06.2015)
Published in Molecular physics (03.06.2015)
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Journal Article
One-Electron Reduction of N-Chlorinated and N-Brominated Species Is a Source of Radicals and Bromine Atom Formation
Pattison, David I, O’Reilly, Robert J, Skaff, Ojia, Radom, Leo, Anderson, Robert F, Davies, Michael J
Published in Chemical research in toxicology (21.03.2011)
Published in Chemical research in toxicology (21.03.2011)
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Journal Article
Can DFT and ab initio methods describe all aspects of the potential energy surface of cycloreversion reactions?
Yu, Li-Juan, Sarrami, Farzaneh, O'Reilly, Robert J., Karton, Amir
Published in Molecular physics (02.01.2016)
Published in Molecular physics (02.01.2016)
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Journal Article
Model for the exceptional reactivity of peroxiredoxins 2 and 3 with hydrogen peroxide: a kinetic and computational study
Nagy, Péter, Karton, Amir, Betz, Andrea, Peskin, Alexander V, Pace, Paul, O'Reilly, Robert J, Hampton, Mark B, Radom, Leo, Winterbourn, Christine C
Published in The Journal of biological chemistry (20.05.2011)
Published in The Journal of biological chemistry (20.05.2011)
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Journal Article
Reactivities of Amino Acid Derivatives Toward Hydrogen Abstraction by Cl• and OH
Chan, Bun, O’Reilly, Robert J, Easton, Christopher J, Radom, Leo
Published in Journal of organic chemistry (02.11.2012)
Published in Journal of organic chemistry (02.11.2012)
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Journal Article
Hydrogen Abstraction by Chlorine Atom from Amino Acids: Remarkable Influence of Polar Effects on Regioselectivity
O’Reilly, Robert J, Chan, Bun, Taylor, Mark S, Ivanic, Sandra, Bacskay, George B, Easton, Christopher J, Radom, Leo
Published in Journal of the American Chemical Society (19.10.2011)
Published in Journal of the American Chemical Society (19.10.2011)
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Journal Article
Effect of Substituents on the Strength of N–X (X = H, F, and Cl) Bond Dissociation Energies: A High-Level Quantum Chemical Study
O’Reilly, Robert J, Karton, Amir, Radom, Leo
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (02.06.2011)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (02.06.2011)
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Journal Article