Gregory Chass - McMaster Experts

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Faculty of Science, McMaster University
Adjunct Professor, Chemistry & Chemical Biology, Faculty of Science

Scholarly Activity in McMaster Experts

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conferences
- Revealing the elementary processes controlling the conversion of CO₂ to MgCO₃. Goldschmidt2023 abstracts. 2023
- Interatomic potentials of Mg ions in aqueous solutions: structure and dehydration kinetics. European Journal of Mineralogy. 275-287. 2019
- Simulations reveal the role of composition into the atomic-level flexibility of bioactive glass cements. Journal of the Chemical Society - Faraday Transactions. 837-845. 2016
- Discussion: Nuclear Quantum Dynamics - Protons and Beyond. Journal of Physics: Conference Series. 012004-012004. 2014
- The power of VNA-driven quasi-optics to sense group molecular action in condensed phase systems. 2014 IEEE MTT-S International Microwave Workshop Series on RF and Wireless Technologies for Biomedical and Healthcare Applications (IMWS-Bio2014). 2014
- Pd N-heterocyclic carbene catalysts: How much bigger is better?. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 2009
- The role of bulkiness in promoting Pd-NHC-catalyzed cross-couplings: A synergy between experiment, spectroscopy, and theory. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 2009
- Rational catalyst design and its application in sp(3)-sp(3) couplings. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. U3198-U3198. 2005
- A model study of the IgA hinge region: an exploratory study of selected backbone conformations of MeCO-l-Pro-l-Thr-NH-Me. Computational and Theoretical Chemistry. 311-319. 2003
- A modular numbering system of selected oligopeptides for molecular computations: using pre-computed amino acid building blocks. Computational and Theoretical Chemistry. 169-218. 2003
- An ab initio exploratory study of the full conformational space of MeCO-l-threonine-NH-Me. Computational and Theoretical Chemistry. 251-267. 2003
- An ab initio exploratory study on selected conformational features of MeCO-l-Ala-l-Ala-l-Ala-NH-Me as a XxxYyyZzz tripeptide motif within a protein structure. Computational and Theoretical Chemistry. 327-336. 2003
- An ab initio exploratory study on the conformational features of the dipeptide MeCO-Ala-Ala-NH-Me in its four different configurations: determination of the behaviour of d-enantiomer amino acids within a peptide chain. Computational and Theoretical Chemistry. 291-301. 2003
- An exploratory ab initio conformational analysis of selected fragments of nicotinamide adenine dinucleotide (NAD+). Part I: 5-deoxyribose nicotinamide N-glycoside. Computational and Theoretical Chemistry. 415-429. 2003
- An exploratory ab initio conformational analysis of selected fragments of nicotinamide adenine dinucleotide (NAD+). Part II: adenosine. Computational and Theoretical Chemistry. 431-437. 2003
- An exploratory conformational analysis of d and l β-6-deoxyglucose. An ab initio and DFT approach. Computational and Theoretical Chemistry. 393-396. 2003
- An isodesmic comparison of the C1 modified reduced pteridine ring as a folic acid model. Computational and Theoretical Chemistry. 409-414. 2003
- Asparagine—ab initio structural analyses. Computational and Theoretical Chemistry. 273-278. 2003
- Bridging the gap between pure science and the general public: comparison of the informational exchange for these extremities in scientific awareness. Computational and Theoretical Chemistry. 699-706. 2003
- Exploratory study on the full conformation space of α-tocopherol and its selected congeners. Computational and Theoretical Chemistry. 439-443. 2003
- Intermolecular interactions of small biologically active molecules: acetone, methylamine and water; methyl phosphate, water and divalent ions; phenol and water; N-Ac-l-Gly-NH-Me and water. Computational and Theoretical Chemistry. 99-107. 2003
- Molecular orbital analysis of the effect of d- and l-alanyl residues on the glycine chirality within the tripeptide N-Ac-Ala-Gly[β]-Ala-NH-Me. An ab initio and DFT study. Computational and Theoretical Chemistry. 321-326. 2003
- Molecular orbital computations on lipids: modular numbering. Computational and Theoretical Chemistry. 445-449. 2003
- Ramachandran backbone potential energy surfaces of aspartic acid and aspartate residues: implications on allosteric sites in receptor–ligand complexations. Computational and Theoretical Chemistry. 279-284. 2003
- The benefits of a pre-computed amino acid structure database in quantum chemical geometry optimizations of β-turns of peptides. Computational and Theoretical Chemistry. 355-359. 2003
- The fitting and functional analysis of a double rotor potential energy surface for the R and S enantiomers of 1-chloro-3-fluoro-isobutane. Computational and Theoretical Chemistry. 79-87. 2003
- The multidimensional conformational analysis for the backbone across the disrotatory axis at selected side-chain conformers of N-Ac-homocysteine-NHMe—an ab initio exploratory study. Computational and Theoretical Chemistry. 243-249. 2003
- Toward a computed structure database: methodology for effective molecular orbital computations. Computational and Theoretical Chemistry. 61-67. 2003
journal articles
- Nickel-Catalyzed Three-Component Unsymmetrical Bis-Allylation of Alkynes with Alkenes: A Density Functional Theory Study. Molecules. 29:1475-1475. 2024
- CO2-mineralization and carbonation reactor rig: Design and validation for in situ neutron scattering experiments—Engineering and lessons learned. Review of Scientific Instruments. 94:093905. 2023
- Pd-NHC catalysed regioselective activation of B(3,6)–H of o-carborane – a synergy between experiment and theory. Dalton Transactions. 52:10609-10620. 2023
- Bioactivity of the cannabigerol cannabinoid and its analogues – the role of 3-dimensional conformation. Organic and Biomolecular Chemistry. 21:4683-4693. 2023
- Lithium Batteries and the Solid Electrolyte Interphase (SEI)—Progress and Outlook. Advanced Energy Materials. 13. 2023
- Optimal Icosahedral Copper-Based Bimetallic Clusters for the Selective Electrocatalytic CO2 Conversion to One Carbon Products. Nanomaterials. 13:87-87. 2022
- Aluminium catalysed oligomerisation in cement-forming silicate systems. Journal of the Chemical Society - Faraday Transactions. 25:455-461. 2022
- Correction: New insights into the role of solution additive anions in Mg²⁺ dehydration: implications for mineral carbonation. CrystEngComm. 24:7686-7686. 2022
- Correction: Resolving nanoscopic structuring and interfacial THz dynamics in setting cements. Materials Advances. 3:7673-7673. 2022
- Resolving nanoscopic structuring and interfacial THz dynamics in setting cements. Materials Advances. 3:4982-4990. 2022
- A Database of Solution Additives Promoting Mg²⁺ Dehydration and the Onset of MgCO₃ Nucleation. Crystal Growth & Design. 22:3080-3089. 2022
- New insights into the role of solution additive anions in Mg²⁺ dehydration: implications for mineral carbonation. CrystEngComm. 23:4896-4900. 2021
- Theoretical Insights into the Structure of the Aminotris(Methylenephosphonic Acid) (ATMP) Anion: A Possible Partner for Conducting Ionic Media. Symmetry. 12:920-920. 2020
- From Molten Calcium Aluminates through Phase Transitions to Cement Phases. Advanced Science. 7:1902209. 2020
- Reply to the ‘Comment on “Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory”’ by S. A. Glover, Phys. Chem. Chem. Phys., 2019, 21, 18012. Journal of the Chemical Society - Faraday Transactions. 21:25513-25517. 2019
- Systematic characterisation of the structure and radical scavenging potency of Pu'Er tea () polyphenol theaflavin. Organic and Biomolecular Chemistry. 17:9942-9950. 2019
- Reduction Rate of 1-Phenyl Phospholane 1-Oxide Enhanced by Silanol Byproducts: Comprehensive DFT Study and Kinetic Modeling Linked to Reagent Design. Journal of Organic Chemistry. 84:10579-10592. 2019
- Composition―Nanostructure Steered Performance Predictions in Steel Wires. Nanomaterials. 9:1119-1119. 2019
- The pivotal role of electronics in preferred alkene over alkyne Ni–carboryne insertions and absolute regioselectivities. Dalton Transactions. 47:6494-6498. 2018
- Periodic vs. molecular cluster approaches to resolving glass structure and properties: Anorthite a case study. Journal of Non-Crystalline Solids. 451:138-145. 2016
- Multi‐Pathway Consequent Chemoselectivities of CpRuCl(PPh₃)₂/MeI‐Catalysed Norbornadiene Alkyne Cycloadditions. Chemistry - A European Journal. 22:15396-15403. 2016
- Excitonic Character in Optical Properties of Tetrahedral CdX (X = S, Se, Te) Clusters. Journal of Physical Chemistry C. 119:29171-29177. 2015
- Structure and spectroscopy of CuH preparedviaborohydride reduction. Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials. 71:608-612. 2015
- Atomic and vibrational origins of mechanical toughness in bioactive cement during setting. Nature Communications. 6:8631. 2015
- Competing Mechanisms, Substituent Effects, and Regioselectivities of Nickel-Catalyzed [2 + 2 + 2] Cycloaddition between Carboryne and Alkynes: A DFT Study. Journal of Organic Chemistry. 80:9108-9117. 2015
- Quantum topological resolution of catalyst proficiency. International Journal of Quantum Chemistry. 115:875-883. 2015
- Phase separation in an ionomer glass: Insight from calorimetry and phase transitions. Journal of Non-Crystalline Solids. 415:24-29. 2015
- How the Surface Structure Determines the Properties of CuH. Inorganic Chemistry. 54:2213-2220. 2015
- Between a reactant rock and a solvent hard place – molecular corrals guide aromatic substitutions. Journal of the Chemical Society - Faraday Transactions. 16:1078-1083. 2014
- Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory. Journal of the Chemical Society - Faraday Transactions. 15:20447-20455. 2013
- Pd(OAc)₂-Catalyzed C–H Activation/C–O Cyclization: Mechanism, Role of Oxidant—Probed by Density Functional Theory. Journal of Organic Chemistry. 78:8376-8385. 2013
- Balancing the atomic waistline: Isodensity‐based scrf radii for main‐group elements and transition metals. International Journal of Quantum Chemistry. 113:975-984. 2013
- Qualitative assessment of microstructure and Hertzian indentation failure in biocompatible glass ionomer cements. Journal of Materials Science: Materials in Medicine. 23:677-685. 2012
- Simplification through complexity: the role of Ni-complexes in catalysed diyne–cyclobutanone [4+2+2] cycloadditions, a comparative DFT study. Journal of the Chemical Society - Faraday Transactions. 14:6937-6937. 2012
- Persistently Folded Circular Aromatic Amide Pentamers Containing Modularly Tunable Cation-Binding Cavities with High Ion Selectivity. Journal of the American Chemical Society. 132:9564-9566. 2010
- Geometric, electronic and elastic properties of dental silver amalgam γ-(Ag3Sn), γ1-(Ag2Hg3), γ2-(Sn8Hg) phases, comparison of experiment and theory. Intermetallics. 18:756-760. 2010
- The fine balance between one cross-coupling and two β-hydride elimination pathways: a DFT mechanistic study of Ni(π-allyl)2-catalyzed cross-coupling of alkyl halides and alkyl Grignard reagents. Chemical Communications. 46:2727-2729. 2010
- ChemInform Abstract: Recycling the Waste: The Development of a Catalytic Wittig Reaction.. ChemInform. 41:no-no. 2010
- Recycling the Waste: The Development of a Catalytic Wittig Reaction. Angewandte Chemie International Edition. 48:6836-6839. 2009
- Recycling the Waste: The Development of a Catalytic Wittig Reaction. Angewandte Chemie International Edition. 121:6968-6971. 2009
- Systemic Energy Management by Strategically Located Functional Components within Molecular Frameworks, Determined by Systems Chemistry. Journal of Physical Chemistry B. 113:10308-10314. 2009
- Network of hydrogen bonds in Pro-Ala-Pro and Pro-Phe-Pro diamides: A first principles study of Ala→Phe point mutation in proline environment. Journal of Chemical Physics. 131:035105. 2009
- A Quantitative Scale for the Extent of Conjugation of Substituted Olefines. Journal of Physical Chemistry A. 113:7953-7962. 2009
- Density Functional Theory Investigation of the Alkyl–Alkyl Negishi Cross‐Coupling Reaction Catalyzed by N‐Heterocyclic Carbene (NHC)–Pd Complexes. Chemistry - A European Journal. 15:4281-4288. 2009
- ChemInform Abstract: Pd—NHC (PEPPSI) Complexes: Synthetic Utility and Computational Studies into Their Reactivity. ChemInform. 39:no-no. 2008
- Efficient model chemistries for peptides. II. Basis set convergence in the B3LYP method 2008
- Conversion of combustible municipal solid waste to methyl alcohol: an environmentally friendly technology. International Journal of Environmental Studies. 65:655-665. 2008
- Quantitative Scale for the Extent of Conjugation of Carbonyl Groups: “Carbonylicity” Percentage as a Chemical Driving Force. Journal of Physical Chemistry A. 112:9153-9165. 2008
- Pd-NHC (PEPPSI) Complexes: Synthetic Utility and Computational Studies into Their Reactivity. Synthesis. 2008:2776-2797. 2008
- Amidicity Change as a Significant Driving Force and Thermodynamic Selection Rule of Transamidation Reactions. A Synergy between Experiment and Theory. Journal of Physical Chemistry B. 112:7885-7893. 2008
- High Level ab Initio Exploration on the Conversion of Carbon Dioxide into Oxazolidinones: The Mechanism and Regioselectivity. Journal of Physical Chemistry A. 112:6708-6714. 2008
- A Quantitative Scale for the Extent of Conjugation of the Amide Bond. Amidity Percentage as a Chemical Driving Force. Journal of Physical Chemistry A. 111:13245-13254. 2007
- Easily Prepared Air‐ and Moisture‐Stable Pd—NHC (NHC: N‐Heterocyclic Carbene) Complexes: A Reliable, User‐Friendly, Highly Active Palladium Precatalyst for the Suzuki—Miyaura Reaction.. ChemInform. 37:no-no. 2006
- Cover Picture: Easily Prepared Air‐ and Moisture‐Stable Pd–NHC (NHC=N‐Heterocyclic Carbene) Complexes: A Reliable, User‐Friendly, Highly Active Palladium Precatalyst for the Suzuki–Miyaura Reaction / A User‐Friendly, All‐Purpose Pd–NHC (NHC=N‐Heterocyclic Carbene) Precatalyst for the Negishi Reaction: A Step Towards a Universal Cross‐Coupling Catalyst (Chem. Eur. J. 18/2006). Chemistry - A European Journal. 12:4711-4711. 2006
- Easily Prepared Air‐ and Moisture‐Stable Pd–NHC (NHC=N‐Heterocyclic Carbene) Complexes: A Reliable, User‐Friendly, Highly Active Palladium Precatalyst for the Suzuki–Miyaura Reaction. Chemistry - A European Journal. 12:4743-4748. 2006
- Towards the rational design of palladium-N-heterocyclic carbene catalysts by a combined experimental and computational approach. Tetrahedron. 61:9723-9735. 2005
- Ab initio conformational analysis of N- and C-terminally-protected valyl-alanine dipeptide model. Computational and Theoretical Chemistry. 729:177-184. 2005
- Characterization of the Conformational Probability of N-Acetyl-Phenylalanyl-NH₂by RHF, DFT, and MP2 Computation and AIM Analyses, Confirmed by Jet-Cooled Infrared Data. Journal of Physical Chemistry A. 109:5289-5302. 2005
- The Gas-Phase Dipeptide Analogue Acetyl-phenylalanyl-amide: A Model for the Study of Side Chain/Backbone Interactions in Proteins. Journal of Physical Chemistry A. 109:5281-5288. 2005
- Molecular orbital computations on lipids: an ab initio exploratory study on the conformations of glycerol and its fluorine congeners. Computational and Theoretical Chemistry. 722:79-96. 2005
- First Principle Computational Study on the Full Conformational Space of l-Proline Diamides. Journal of Physical Chemistry A. 109:2660-2679. 2005
- Flexibility of “Polyunsaturated Fatty Acid Chains” and Peptide Backbones: A Comparative ab Initio Study. Journal of Physical Chemistry A. 109:520-533. 2005
- Do theoretical physicists care about the protein-folding problem? 2004
- An ab initio conformational study on 2,3-dihydrobilin-1,19(21H,24H)-dione, a model compound for open-chain tetrapyrroles. Computational and Theoretical Chemistry. 680:219-225. 2004
- A Hartree–Fock, MP2 and DFT computational study of the structures and energies of ″b2 ions derived from deprotonated peptides. A comparison of method and basis set used on relative product stabilities. Computational and Theoretical Chemistry. 675:149-162. 2004
- Vitamin E models. Shortened sidechain models of α, β, γ and δ tocopherol and tocotrienol—a density functional study. Computational and Theoretical Chemistry. 637:11-26. 2003
- Generation and analysis of the conformational potential energy surfaces of N-acetyl-N-methyl-l-alanine-N′-methylamide. An exploratory ab initio study. Computational and Theoretical Chemistry. 625:121-136. 2003
- A comparative conformational analysis of selected central nervous system stimulants. Computational and Theoretical Chemistry. 623:51-62. 2003
- An assessment of the chiral environment created by adjacent d- and l-alanyl residues on a glycine unit within the tripeptide N-Ac-Ala-Gly-Ala-NHMe: an ab initio exploratory study. Computational and Theoretical Chemistry. 621:163-187. 2003
- Conformational dependence of the intrinsic acidity of the aspartic acid residue sidechain in N-acetyl-l-aspartic acid-N′-methylamide. Computational and Theoretical Chemistry. 620:231-255. 2003
- Vitamin E models. Can the anti-oxidant and pro-oxidant dichotomy of α-tocopherol be related to ionic ring closing and radical ring opening redox reactions?. Computational and Theoretical Chemistry. 620:93-106. 2003
- How reliable could economic Hartree–Fock computations be in studying large, folded peptides? A comparative HF and DFT case study on N- and C-protected aspartic acid. Computational and Theoretical Chemistry. 619:143-194. 2002
- Molecular computations on lipids: a numbering system for phospholipids and triglyceride. Computational and Theoretical Chemistry. 619:1-20. 2002
- Multidimensional conformational analysis of the sidechain conformers of the fully extended backbone (βL) of N-Ac-Homocysteine-NHMe; an ab initio exploratory study. Computational and Theoretical Chemistry. 619:21-35. 2002
- Density functional molecular computations on protonated serotonin in the gas phase and various solvent media. Chemical Physics Letters. 365:542-551. 2002
- Density Functional Molecular Study on the Full Conformational Space of theS-4-(2-Hydroxypropoxy)carbazol Fragment of Carvedilol (1-(9H−Carbazol-4-yloxy)-3- [2-(2-methoxyphenoxy)ethylamino]-2-propanol) in Vacuum and in Different Solvent Media. Journal of Physical Chemistry A. 106:10423-10436. 2002
- Fragmentation Reactions of a₂ Ions Derived From Deprotonated DipeptidesA Synergy Between Experiment and Theory. Journal of Physical Chemistry A. 106:9695-9704. 2002
- Vitamin E models. Conformational analysis and stereochemistry of tetralin, chroman, thiochroman and selenochroman. Computational and Theoretical Chemistry. 594:161-172. 2002
- N-acetyl-L-aspartic acid-N'-methylamide with side-chain orientation capable of external hydrogen bonding. Journal de Physique II. 20:499-511. 2002
- The role of enhanced aromatic -electron donating aptitude of the tyrosyl sidechain with respect to that of phenylalanyl in intramolecular interactions. Journal de Physique II. 20:481-497. 2002
- Vitamin E models. Journal de Physique II. 20:609-618. 2002
- Exploration of the Four-Dimensional-Conformational Potential Energy Hypersurface of N-Acetyl-l-aspartic Acid N‘-Methylamide with Its Internally Hydrogen Bonded Side-Chain Orientation. Journal of Physical Chemistry A. 106:6999-7009. 2002
- Ab initio and DFT conformational analysis of selected flavones: 5,7-dihydroxyflavone (chrysin) and 7,8-dihydroxyflavone. Canadian Journal of Chemistry. 80:845-855. 2002
- Conformational effects of one glycine residue on the other glycine residues in the Ac-Gly-Gly-Gly-NHMe tripeptide motif: an ab initio exploratory study. Computational and Theoretical Chemistry. 588:187-200. 2002
- Toward a computed peptide structure database: The role of a universal atomic numbering system of amino acids in peptides and internal hierarchy of database. International Journal of Quantum Chemistry. 90:933-968. 2002
preprints