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Size Isn't Everything: Geometric Tuning in Polycyclic Aromatic Hydrocarbons and Its Implications for Carbon Nanodots.

Autor: Scott JM; Queensland Micro- and Nanotechnology Centre, Griffith University, Nathan, Queensland 4111, Australia.; School of Engineering and Built Environment, Griffith University, Nathan, Queensland 4111, Australia., Dale SG; Queensland Micro- and Nanotechnology Centre, Griffith University, Nathan, Queensland 4111, Australia.; The Institute for Functional Intelligent Materials (I-FIM), National University of Singapore, 4 Science Drive 2, Singapore 117544, Singapore., McBroom J; School of Environment and Science, Griffith University, Nathan, Queensland 4111, Australia., Gould T; Queensland Micro- and Nanotechnology Centre, Griffith University, Nathan, Queensland 4111, Australia.; School of Environment and Science, Griffith University, Nathan, Queensland 4111, Australia., Li Q; Queensland Micro- and Nanotechnology Centre, Griffith University, Nathan, Queensland 4111, Australia.; School of Engineering and Built Environment, Griffith University, Nathan, Queensland 4111, Australia.

Publikováno v: The journal of physical chemistry. A [J Phys Chem A] 2024 Mar 21; Vol. 128 (11), pp. 2003-2014. Date of Electronic Publication: 2024 Mar 12.

Poisoning density functional theory with benchmark sets of difficult systems.

Autor: Gould T; Qld Micro- and Nanotechnology Centre, Griffith University, Nathan, Qld 4111, Australia. t.gould@griffith.edu.au., Dale SG; Qld Micro- and Nanotechnology Centre, Griffith University, Nathan, Qld 4111, Australia. t.gould@griffith.edu.au.

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2022 Mar 16; Vol. 24 (11), pp. 6398-6403. Date of Electronic Publication: 2022 Mar 16.

Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols.

Autor: Awoonor-Williams E; Department of Chemistry, Memorial University of Newfoundland, St. John's, Newfoundland and Labrador, Canada., Isley WC 3rd; Department of Biochemistry and Molecular Biology, University of Chicago, Chicago, Illinois., Dale SG; Research School of Chemistry, Australian National University, Canberra, Australian Capital Territory, Australia., Johnson ER; Department of Chemistry, Dalhousie University, Halifax, Nova Scotia, Canada., Yu H; School of Chemistry and Molecular Bioscience, University of Wollongong, Wollongong, New South Wales, Australia., Becke AD; Department of Chemistry, Dalhousie University, Halifax, Nova Scotia, Canada., Roux B; Department of Biochemistry and Molecular Biology, University of Chicago, Chicago, Illinois., Rowley CN; Department of Chemistry, Memorial University of Newfoundland, St. John's, Newfoundland and Labrador, Canada.

Publikováno v: Journal of computational chemistry [J Comput Chem] 2020 Feb 15; Vol. 41 (5), pp. 427-438. Date of Electronic Publication: 2019 Sep 11.

Density-functional description of alkalides: introducing the alkalide state.

Autor: Dale SG; Department of Chemistry, Dalhousie University, 6274 Coburg Rd, P.O. Box 15000, B3H 4R2, Halifax, Nova Scotia, Canada. stephen.dale1990@gmail.com axel.becke@dal.ca erin.johnson@dal.ca., Becke AD; Department of Chemistry, Dalhousie University, 6274 Coburg Rd, P.O. Box 15000, B3H 4R2, Halifax, Nova Scotia, Canada. stephen.dale1990@gmail.com axel.becke@dal.ca erin.johnson@dal.ca., Johnson ER; Department of Chemistry, Dalhousie University, 6274 Coburg Rd, P.O. Box 15000, B3H 4R2, Halifax, Nova Scotia, Canada. stephen.dale1990@gmail.com axel.becke@dal.ca erin.johnson@dal.ca.

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2018 Nov 07; Vol. 20 (41), pp. 26710-26718. Date of Electronic Publication: 2018 Oct 16.