Dr Gregory ChassDirector of Graduate Studies and Reader in Computational ChemistryEmail: g.chass@qmul.ac.ukTelephone: +44 (0)20 7882 5835Room Number: Room G.05, Joseph Priestley BuildingTeachingResearchPublicationsSupervisionUndergraduate Teaching Essential Skills for Chemists (Tutorials) (CHE100) States of Matter and Analytical Chemistry (CHE108) Physical and Quantum Chemistry (CHE204A) Postgraduate TeachingTeaching on our Chemical Research MSc: Computational Chemistry (CHE305U) ResearchResearch Interests:Part of the Chemistry department Chass Group The main topical focus of the Chass research group is the nanoscopic level characterisation and performance optimisation of disordered materials for use in infrastructure, medical and dental applications as well as natural mineralisation processes. The atomistic origins of bulk properties are resolved through a combination of experimental measurements designed through computational simulations, including neutron scattering, muon-spin resonance, free-electron laser, coherent-THz spectroscopy, microscopy imaging and mechanical testing – in a wide range of national and international large-scale research facilities in the UK, Cements in construction and medical restorations Construction cement is by-far the most manufactured material worldwide and used in progressively wider scopes of applications, including in bone and tooth restorations and as adhesives (i.e. for prosthetics & implants). With more than 4x109 tonnes produced each year cement is also the industry with the single largest CO2 emissions; thus its crucial to develop novel ‘green’ and longer-lasting cements. Despite such extreme production and pollution levels, cement remains one of the most complex and least understood systems, particularly at the atomic level. Cements in construction and medical restorations Construction cement is by-far the most manufactured material worldwide and used in progressively wider scopes of applications, including in bone and tooth restorations and as adhesives (i.e. for prosthetics & implants). With more than 4x109 tonnes produced each year cement is also the industry with the single largest CO2 emissions; thus its crucial to develop novel ‘green’ and longer-lasting cements. Despite such extreme production and pollution levels, cement remains one of the most complex and least understood systems, particularly at the atomic level. Our work involves formulating novel structural models of the calcium silicate hydrate (C-S-H) gel responsible for the cohesion of the cement components and its bulk mechanical properties. Models are used to design experiments to confirm the structure and properties predicted by the models, with specific focus on the cementation mechanism and kinetics. The novelty in our approache involves accurately tracking of dynamical changes in structure, atomic kinetic energies and collective atomic (terahertz) motions over setting time (Fig.1), and up to 2 years. These results are then related to the performance metrics used by engineers and industry, (eg. fracture toughness, young’s modulus of elasticity), towards informing on the optimisation & design of novel cements. Mineralisations of bone, tooth and CO2 emissions As with the structural and phase-changes ongoing in cements, natural mineralisations are also studied in a similar manner, through the formulation of a synergy between experiment and computer simulation. The systems and phenomena of current foci include remineralisation of bone and teeth (Fig.2) by various cements (eg. glass cements, resin-cements), as well as the catalysing effect of additives from organic sources and/or inorganic salts. This work has most recently led to collaborative work on the mineralisation of industrial CO2 emissions to produce profitable solid mineral products for use as fillers in green cements as well as in fertilizers. Further work is also underway on the use of waste ‘slags’ from steel production and from agriculture (non-alimentary fibres & starches) as cement fillers and additives towards lowering their ecological footprints (and costs) whilst raising performance.Publications Browse a list of publications by Gregory Chass See Gregory Chass's Google Scholar citations (2024). Outstanding Reviewers for Physical Chemistry Chemical Physics in 2023. nameOfConference DOI: 10.1039/d4cp90129k QMRO: qmroHref Adenusi H, Chass GA, Passerini S et al. (2023). Lithium Batteries and the Solid Electrolyte Interphase (SEI)—Progress and Outlook. nameOfConference DOI: 10.1002/aenm.202203307 QMRO: qmroHref Salha MS, Yada RY, Farrar DH et al. (2022). Aluminium catalysed oligomerisation in cement-forming silicate systems. nameOfConference DOI: 10.1039/d2cp03918d QMRO: qmroHref Salha M, Adenusi H, Dupuis JH et al. (2023). Bioactivity of the cannabigerol cannabinoid and its analogues – the role of 3-dimensional conformation. nameOfConference DOI: 10.1039/d3ob00383c QMRO: qmroHref Yu J-W, Zhang C-Y, Chass GA et al. (2023). Pd-NHC catalysed regioselective activation of B(3,6)–H of o -carborane – a synergy between experiment and theory. nameOfConference DOI: 10.1039/d3dt01432k QMRO: qmroHref Nabi AG, Aman-ur-Rehman, Hussain A et al. (2022). Optimal Icosahedral Copper-Based Bimetallic Clusters for the Selective Electrocatalytic CO2 Conversion to One Carbon Products. nameOfConference DOI: 10.3390/nano13010087 QMRO: https://uat2-qmro.qmul.ac.uk/xmlui/handle/123456789/84068 Song FV, Yang B, Di Tommaso D et al. (2022). Correction: Resolving nanoscopic structuring and interfacial THz dynamics in setting cements. nameOfConference DOI: 10.1039/d2ma90095e QMRO: https://uat2-qmro.qmul.ac.uk/xmlui/handle/123456789/82264 Song FV, Yang B, Di Tommaso D et al. (2022). Resolving nanoscopic structuring and interfacial THz dynamics in setting cements. nameOfConference DOI: 10.1039/d1ma01002f QMRO: https://uat2-qmro.qmul.ac.uk/xmlui/handle/123456789/79020 Toroz D, Song F, Uddin A et al. (2022). A Database of Solution Additives Promoting Mg2+ Dehydration and the Onset of MgCO3 Nucleation. nameOfConference DOI: 10.1021/acs.cgd.1c01525 QMRO: https://uat2-qmro.qmul.ac.uk/xmlui/handle/123456789/78601 Toroz D, Song FV, Chass GA et al. (2021). New insights into the role of solution additive anions in Mg2+ dehydration: implications for mineral carbonation. nameOfConference DOI: 10.1039/d1ce00052g QMRO: https://uat2-qmro.qmul.ac.uk/xmlui/handle/123456789/71236 Adenusi H, Chass G, Bodo E (publicationYear). Theoretical Insights into the Structure of the Aminotris(Methylenephosphonic Acid) (ATMP) Anion: A Possible Partner for Conducting Ionic Media. nameOfConference DOI: 10.3390/sym12060920 QMRO: qmroHref Liu H, Chen W, Pan R et al. (2020). From Molten Calcium Aluminates through Phase Transitions to Cement Phases. nameOfConference DOI: 10.1002/advs.201902209 QMRO: https://uat2-qmro.qmul.ac.uk/xmlui/handle/123456789/64862 Tian KV, Passaretti F, Nespoli A et al. (2019). Composition—nanostructure steered performance predictions in steel wires. nameOfConference DOI: 10.3390/nano9081119 QMRO: https://uat2-qmro.qmul.ac.uk/xmlui/handle/123456789/64863 Zhang X, Alvarez-Lloret P, Chass GA et al. (2019). Interatomic potentials of mg ions in aqueous solutions: Structure and dehydration kinetics. GMDM 2018 DOI: 10.1127/ejm/2019/0031-2815 QMRO: https://uat2-qmro.qmul.ac.uk/xmlui/handle/123456789/58004 Mucsi Z, Chass GA, Csizmadia IG (2019). 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. nameOfConference DOI: 10.1039/c9cp00152b QMRO: qmroHref Vu HT, Song FV, Tian KV et al. (2019). Systematic characterisation of the structure and radical scavenging potency of Pu'Er tea ( ) polyphenol theaflavin. nameOfConference DOI: 10.1039/c9ob02007a QMRO: qmroHref Fianchini M, O’Brien CJ, Chass GA (2019). Reduction Rate of 1‑Phenyl Phospholane 1‑Oxide Enhanced by Silanol Byproducts: Comprehensive DFT Study and Kinetic Modeling Linked to Reagent Design. nameOfConference DOI: 10.1021/acs.joc.8b00860 QMRO: qmroHref Mu W-H, Cheng R-J, Fang D-C et al. (2018). The pivotal role of electronics in preferred alkene over alkyne Ni–carboryne insertions and absolute regioselectivities. nameOfConference DOI: 10.1039/c8dt01154k QMRO: qmroHref Tian KV, Chass G, Di Tommaso D (2017). Simulations reveal the role of composition into the atomic-level flexibility of bioactive glass cements. nameOfConference DOI: doi QMRO: qmroHref Mu W, Fang D, Xia S et al. (2016). Multi‐Pathway Consequent Chemoselectivities of CpRuCl(PPh3)2/MeI‐Catalysed Norbornadiene Alkyne Cycloadditions. nameOfConference DOI: 10.1002/chem.201603173 QMRO: https://uat2-qmro.qmul.ac.uk/xmlui/handle/123456789/15886 Tian KV, Mahmoud MZ, Cozza P et al. (2016). Periodic vs. molecular cluster approaches to resolving glass structure and properties: Anorthite a case study. nameOfConference DOI: 10.1016/j.jnoncrysol.2016.06.027 QMRO: https://uat2-qmro.qmul.ac.uk/xmlui/handle/123456789/14849 Zhu X, Chass GA, Kwek L-C et al. (2015). Excitonic Character in Optical Properties of Tetrahedral CdX (X = S, Se, Te) Clusters. nameOfConference DOI: 10.1021/acs.jpcc.5b09751 QMRO: qmroHref Tian T, Chass G, DI TOMMASO D (2015). Simulations Reveal the Role of Composition into the Atomic-Level Flexibility of Bioactive Glass Ionomer Cements. nameOfConference DOI: 10.1039/C5CP05650K QMRO: https://uat2-qmro.qmul.ac.uk/xmlui/handle/123456789/11656 Tian KV, Yang B, Yue Y et al. (publicationYear). Atomic and vibrational origins of mechanical toughness in bioactive cement during setting. nameOfConference DOI: 10.1038/ncomms9631 QMRO: https://uat2-qmro.qmul.ac.uk/xmlui/handle/123456789/10736 Bennett EL, Wilson T, Murphy PJ et al. (2015). Structure and spectroscopy of CuH prepared via borohydride reduction. nameOfConference DOI: 10.1107/s2052520615015176 QMRO: https://uat2-qmro.qmul.ac.uk/xmlui/handle/123456789/22120 Mu W-H, Xia S-Y, Li J-X et al. (2015). Competing Mechanisms, Substituent Effects, and Regioselectivities of Nickel-Catalyzed [2 + 2 + 2] Cycloaddition between Carboryne and Alkynes: A DFT Study. nameOfConference DOI: 10.1021/acs.joc.5b01464 QMRO: qmroHref Jenkins S, Xiao CX, Xu T et al. (2015). Quantum topological resolution of catalyst proficiency. nameOfConference DOI: 10.1002/qua.24922 QMRO: qmroHref Pedersen MT, Tian KV, Dobó-Nagy C et al. (2015). Phase separation in an ionomer glass: Insight from calorimetry and phase transitions. nameOfConference DOI: 10.1016/j.jnoncrysol.2015.02.012 QMRO: https://uat2-qmro.qmul.ac.uk/xmlui/handle/123456789/9713 Jenkins S, Xiao C, Xu T et al. (2015). Quantum topological resolution of catalyst proficiency. nameOfConference DOI: 10.1002/qua.24922 QMRO: https://uat2-qmro.qmul.ac.uk/xmlui/handle/123456789/9712 Bennett E, Wilson T, Murphy PJ et al. (2015). How the Surface Structure Determines the Properties of CuH. nameOfConference DOI: 10.1021/ic5027009 QMRO: https://uat2-qmro.qmul.ac.uk/xmlui/handle/123456789/6945 Andreani C, Ceriotti M, Chass G et al. (2014). Discussion: Nuclear Quantum Dynamics - Protons and Beyond. nameOfConference DOI: 10.1088/1742-6596/571/1/012004 QMRO: https://uat2-qmro.qmul.ac.uk/xmlui/handle/123456789/7887 Donnan R, Tian KV, Yang B et al. (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) DOI: 10.1109/imws-bio.2014.7032416 QMRO: https://uat2-qmro.qmul.ac.uk/xmlui/handle/123456789/7686 Chen Y-M, Chass GA, Fang D-C (2014). Between a reactant rock and a solvent hard place--molecular corrals guide aromatic substitutions.. nameOfConference DOI: 10.1039/c3cp54079k QMRO: qmroHref Mucsi Z, Chass GA, Ábrányi-Balogh P et al. (2013). Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory.. nameOfConference DOI: 10.1039/c3cp50868d QMRO: qmroHref Lian B, Zhang L, Chass GA et al. (2013). Pd(OAc)2-catalyzed C-H activation/C-O cyclization: mechanism, role of oxidant-probed by density functional theory.. nameOfConference DOI: 10.1021/jo4010712 QMRO: qmroHref Tao J-Y, Mu W-H, Chass GA et al. (2013). Balancing the atomic waistline: Isodensity-based scrf radii for main-group elements and transition metals. nameOfConference DOI: 10.1002/qua.24065 QMRO: qmroHref Tao J-Y, Fang D-C, Chass GA (2012). Simplification through complexity: the role of Ni-complexes in catalysed diyne-cyclobutanone [4+2+2] cycloadditions, a comparative DFT study.. nameOfConference DOI: 10.1039/c2cp40067g QMRO: qmroHref Tian KV, Nagy PM, Chass GA et al. (2012). Qualitative assessment of microstructure and Hertzian indentation failure in biocompatible glass ionomer cements. nameOfConference DOI: 10.1007/s10856-012-4553-2 QMRO: qmroHref Qin B, Ren CL, Ye RJ et al. (2010). Persistently Folded Circular Aromatic Amide Pentamers Containing Modularly Tunable Cation-Binding Cavities with High Ion Selectivity. nameOfConference DOI: 10.1021/ja1035804 QMRO: qmroHref Davies RA, Ardalan S, Mu WH et al. (2010). Geometric, electronic and elastic properties of dental silver amalgam gamma-(Ag3Sn), gamma(1)-(Ag2Hg3), gamma(2)-(Sn8Hg) phases, comparison of experiment and theory. nameOfConference DOI: 10.1016/j.intermet.2009.12.004 QMRO: qmroHref Chass GA, Kantchev EAB, Fang D-C (2010). The fine balance between one cross-coupling and two beta-hydride elimination pathways: a DFT mechanistic study of Ni(pi-allyl)(2)-catalyzed cross-coupling of alkyl halides and alkyl Grignard reagents.. nameOfConference DOI: 10.1039/b922326f QMRO: qmroHref O'Brien CJ, Tellez JL, Nixon ZS et al. (2010). ChemInform Abstract: Recycling the Waste: The Development of a Catalytic Wittig Reaction.. nameOfConference DOI: 10.1002/chin.201002051 QMRO: qmroHref Mu WH, Chasse GA, Fang DC (2009). A Synergy between Experiment and Theory for the Formation of Pyridine and Pyrrole Derivatives from Selected Butadienes and Organolithium Reagents: Mechanism, Solvent, and Substituent Effect. nameOfConference DOI: 10.1021/om900242g QMRO: qmroHref O'Brien CJ, Tellez JL, Nixon ZS et al. (2009). Recycling the Waste: The Development of a Catalytic Wittig Reaction. nameOfConference DOI: 10.1002/ange.200902525 QMRO: qmroHref Organ MG, Calimsiz S, Sayah M et al. (2009). Pd N-heterocyclic carbene catalysts: How much bigger is better?. nameOfConference DOI: doi QMRO: qmroHref Chass GA, Kargl F, Fang DC et al. (2009). The role of bulkiness in promoting Pd-NHC-catalyzed cross-couplings: A synergy between experiment, spectroscopy, and theory. nameOfConference DOI: doi QMRO: qmroHref Mucsi Z, Chass GA, Csizmadia IG (2009). Systemic energy management by strategically located functional components within molecular frameworks, determined by systems chemistry.. nameOfConference DOI: 10.1021/jp903760p QMRO: qmroHref Wang H, Csizmadia IG, Marsi I et al. (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.. nameOfConference DOI: 10.1063/1.3173810 QMRO: qmroHref Mucsi Z, Chass GA, Viskolcz B et al. (2009). A quantitative scale for the extent of conjugation of substituted olefines.. nameOfConference DOI: 10.1021/jp805325a QMRO: qmroHref Chass GA, O'Brien CJ, Hadei N et al. (2009). Density functional theory investigation of the alkyl-alkyl Negishi cross-coupling reaction catalyzed by N-heterocyclic carbene (NHC)-Pd complexes.. nameOfConference DOI: 10.1002/chem.200900042 QMRO: qmroHref O'Brien CJ, Tellez JL, Nixon ZS et al. (2009). Recycling the Waste: The Development of a Catalytic Wittig Reaction. nameOfConference DOI: 10.1002/anie.200902525 QMRO: qmroHref Organ MG, Chass GA, Fang D et al. (2008). ChemInform Abstract: Pd—NHC (PEPPSI) Complexes: Synthetic Utility and Computational Studies into Their Reactivity. nameOfConference DOI: 10.1002/chin.200849238 QMRO: qmroHref Chass GA, Csizmadia IG (2008). Conversion of combustible municipal solid waste to methyl alcohol: an environmentally friendly technology. nameOfConference DOI: 10.1080/00207230802217095 QMRO: qmroHref Mucsi Z, Chass GA, Viskolcz B et al. (2008). Quantitative scale for the extent of conjugation of carbonyl groups: "carbonylicity" percentage as a chemical driving force.. nameOfConference DOI: 10.1021/jp8048586 QMRO: qmroHref Organ MG, Chass GA, Fang DC et al. (2008). Pd-NHC (PEPPSI) complexes: Synthetic utility and computational studies into their reactivity. nameOfConference DOI: 10.1055/s-2008-1067225 QMRO: qmroHref Mu WH, Chasse GA, Fang DC (2008). Test and modification of the van der Waals' radii employed in the default PCM model. nameOfConference DOI: 10.1002/qua.21674 QMRO: qmroHref Mu W-H, Chasse GA, Fang D-C (2008). High level ab initio exploration on the conversion of carbon dioxide into oxazolidinones: the mechanism and regioselectivity.. nameOfConference DOI: 10.1021/jp801348w QMRO: qmroHref Mucsi Z, Chass GA, Csizmadia IG (2008). Amidicity change as a significant driving force and thermodynamic selection rule of transamidation reactions. A synergy between experiment and theory.. nameOfConference DOI: 10.1021/jp8023292 QMRO: qmroHref Mucsi Z, Tsai A, Szori M et al. (2007). A quantitative scale for the extent of conjugation of the amide bond. Amidity percentage as a chemical driving force.. nameOfConference DOI: 10.1021/jp0759325 QMRO: qmroHref O'Brien CJ, Kantchev EAB, Valente C et al. (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.. nameOfConference DOI: 10.1002/chin.200643102 QMRO: qmroHref O'Brien CJ, Kantchev EAB, Valente C et al. (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.. nameOfConference DOI: 10.1002/chem.200600251 QMRO: qmroHref O'Brien CJ, Kantchev EAB, Valente C et al. (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). nameOfConference DOI: 10.1002/chem.200690054 QMRO: qmroHref O'Brien CJ, Kantchev EAB, Chass GA et al. (2005). Towards the rational design of palladium-N-heterocyclic carbene catalysts by a combined experimental and computational approach. nameOfConference DOI: 10.1016/j.tet.2005.07.101 QMRO: qmroHref Chun CP, Connor AA, Chass GA (2005). Ab initio conformational analysis of N- and C-terminally-protected valyl-alanine dipeptide model. nameOfConference DOI: 10.1016/j.theochem.2005.02.064 QMRO: qmroHref Hadei N, Kantchev EAB, O'Brien CJ et al. (2005). Rational catalyst design and its application in sp(3)-sp(3) couplings. nameOfConference DOI: doi QMRO: qmroHref Chasse G, Hopkinson AC, Kantchev EAB et al. (2005). Towards a computed structure database: Modular and systematic approach to develop effective Pd-N-heterocyclic carbene catalysts for cross-coupling reactions. nameOfConference DOI: doi QMRO: qmroHref Chass GA, Mirasol RS, Setiadi DH et al. (2005). Characterization of the conformational probability of N-acetyl-phenylalanyl-NH2 by RHF, DFT, and MP2 computation and AIM analyses, confirmed by jet-cooled infrared data.. nameOfConference DOI: 10.1021/jp040720i QMRO: qmroHref Chin W, Mons M, Dognon J-P et al. (2005). The gas-phase dipeptide analogue acetyl-phenylalanyl-amide: a model for the study of side chain/backbone interactions in proteins.. nameOfConference DOI: 10.1021/jp048037j QMRO: qmroHref Law JMS, Fejer SN, Setiadi DH et al. (2005). Molecular orbital computations on lipids: an ab initio exploratory study on the conformations of glycerol and its fluorine congeners. nameOfConference DOI: 10.1016/j.theochem.2004.11.049 QMRO: qmroHref Sahai MA, Kehoe TAK, Koo JCP et al. (2005). First principle computational study on the full conformational space of L-proline diamides.. nameOfConference DOI: 10.1021/jp040594i QMRO: qmroHref Law JMS, Setiadi DH, Chass GA et al. (2005). Flexibility of "polyunsaturated fatty acid chains" and peptide backbones: A comparative ab initio study.. nameOfConference DOI: 10.1021/jp040546y QMRO: qmroHref Marai CNJ, Chass GA, Doust AB et al. (2004). An ab initio conformational. study on 2,3-dihydrobilin-1,19(21H,24H)-dione, a model compound for open-chain tetrapyrroles. nameOfConference DOI: 10.1016/j.theochem.2004.04.040 QMRO: qmroHref Chass GA, Marai CNJ, Setiadi DH et al. (2004). A Hartree-Fock, MP2 and DFT computational study of the structures and energies of '' b(2) ions derived from deprotonated peptides. A comparison of method and basis set used on relative product stabilities. nameOfConference DOI: 10.1016/j.theochem.2003.12.040 QMRO: qmroHref Sahai MA, Setiadi DH, Chass GA et al. (2003). A model study of the IgA hinge region: an exploratory study of selected backbone conformations of MeCO-L-Pro-L-Thr-NH-Me. nameOfConference DOI: 10.1016/j.theochem.2003.08.036 QMRO: qmroHref Sahai MA, Lovas S, Chass GA et al. (2003). A modular numbering system of selected oligopeptides for molecular computations: using pre-computed amino acid building blocks. nameOfConference DOI: 10.1016/j.theochem.2003.08.028 QMRO: qmroHref Sahai MA, Motiwala SS, Chass GA et al. (2003). An ab initio exploratory study of the full conformational space of MeCO-L-threonine-NH-Me. nameOfConference DOI: 10.1016/j.theochem.2003.08.031 QMRO: qmroHref Sahai MA, Sahai MR, Chass GA et al. (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. nameOfConference DOI: 10.1016/j.theochem.2003.08.041 QMRO: qmroHref Brijbassi SU, Sahai MA, Setiadi DH et al. (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. nameOfConference DOI: 10.1016/j.theochem.2003.08.034 QMRO: qmroHref Lau SK, Chass GA, Lovas S et al. (2003). An exploratory ab initio conformational analysis of selected fragments of nicotinamide adenine dinucleotide (NAD(+)). Part I: 5-deoxyribose nicotinamide N-glycoside. nameOfConference DOI: 10.1016/j.theochem.2003.08.117 QMRO: qmroHref Lau SK, Chass GA, Penke B et al. (2003). An exploratory ab initio conformational analysis of selected fragments of nicotinamide adenine dinucleotide (NAD(+)). Part II: adenosine. nameOfConference DOI: 10.1016/j.theochem.2003.08.118 QMRO: qmroHref Yeung GFC, Setiadi DH, Chass GA et al. (2003). An exploratory conformational analysis of D and L beta-6-deoxyglucose. An ab initio and DFT approach. nameOfConference DOI: 10.1016/j.theochem.2003.08.039 QMRO: qmroHref Keller JH, Chass GA, Csizmadia LG (2003). An isodesmic comparison of the C-1 modified reduced pteridine ring as a folic acid model. nameOfConference DOI: 10.1016/j.theochem.2003.08.045 QMRO: qmroHref Rassolian M, Chass GA, Setiadi DH et al. (2003). Asparagine - ab initio structural analyses. nameOfConference DOI: 10.1016/j.theochem.2003.08.032 QMRO: qmroHref Pecora TA, Owen MC, Marai CNJ et al. (2003). Bridging the gap between pure science and the general public: comparison of the informational exchange for these extremities in scientific awareness. nameOfConference DOI: 10.1016/j.theochem.2003.08.097 QMRO: qmroHref Setiadi DH, Chass GA, Koo JCP et al. (2003). Exploratory study on the full conformation space of alpha-tocopherol and its selected congeners. nameOfConference DOI: 10.1016/j.theochem.2003.08.051 QMRO: qmroHref Connor AA, Chasse GA, Setiadi DH et al. (2003). Hexachlorophene and triclosan - exploratory ab initio structural analyses. nameOfConference DOI: 10.1016/j.theochem.2003.08.081 QMRO: qmroHref Yeganegi M, Pylypenko D, Hon A et al. (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. nameOfConference DOI: 10.1016/j.theochem.2003.08.018 QMRO: qmroHref Liao JCC, Chass GA, Setiadi DH et al. (2003). Molecular orbital analysis of the effect of D- and L-alanyl residues on the glycine chirality within the tripeptide N-Ac-Ala-Gly[beta]-Ala-NH-Me. An ab initio and DFT study. nameOfConference DOI: 10.1016/j.theochem.2003.08.038 QMRO: qmroHref Law JMS, Koo JCP, Setiadi DH et al. (2003). Molecular orbital computations on lipids: modular numbering. nameOfConference DOI: 10.1016/j.theochem.2003.08.053 QMRO: qmroHref Koo JCP, Lam JSW, Chass GA et al. (2003). Ramachandran backbone potential energy surfaces of aspartic acid and aspartate residues: implications on allosteric sites in receptor-ligand complexations. nameOfConference DOI: 10.1016/j.theochem.2003.08.055 QMRO: qmroHref Borics A, Chass GA, Csizmadia IG et al. (2003). The benefits of a pre-computed amino acid structure database in quantum chemical geometry optimizations of beta-turns of peptides. nameOfConference DOI: 10.1016/j.theochem.2003.08.046 QMRO: qmroHref Kehoe TAK, Peterson MR, Chass GA et al. (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. nameOfConference DOI: 10.1016/j.theochem.2003.08.015 QMRO: qmroHref Sheraly AR, Chass GA, Csizmadia IG (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. nameOfConference DOI: 10.1016/j.theochem.2003.08.030 QMRO: qmroHref Chass GA (2003). Toward a computed structure database: methodology for effective molecular orbital computations. nameOfConference DOI: 10.1016/j.theochem.2003.08.014 QMRO: qmroHref Setiadi DH, Chass GA, Torday LL et al. (2003). Vitamin E models. Shortened sidechain models of alpha, beta, gamma and delta tocopherol and tocotrienol - a density functional study. nameOfConference DOI: 10.1016/S0166-1280(02)00597-3 QMRO: qmroHref Bagyi I, Balogh B, Czajlik A et al. (2003). Generation and analysis of the conformational potential energy surfaces of N-acetyl-N-methyl-L-alanine-N '-methylamide. An exploratory ab initio study. nameOfConference DOI: 10.1016/S0166-1280(03)00009-5 QMRO: qmroHref Sull TJ, Chass GA, Varro A et al. (2003). A comparative conformational analysis of selected central nervous system stimulants. nameOfConference DOI: 10.1016/S0166-1280(02)00661-9 QMRO: qmroHref Liao JCC, Chua JC, Chass GA et al. (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. nameOfConference DOI: 10.1016/S0166-1280(02)00497-9 QMRO: qmroHref Koo JCP, Lam JSW, Chass GA et al. (2003). Conformational dependence of the intrinsic acidity of the aspartic acid residue sidechain in N-acetyl-L-aspartic acid-N '-methylamide. nameOfConference DOI: 10.1016/S0166-1280(02)00639-5 QMRO: qmroHref Setiadi DH, Chass GA, Torday LL et al. (2003). Vitamin E models. Can the anti-oxidant and pro-oxidant dichotomy of alpha-tocopherol be related to ionic ring closing and radical ring opening redox reactions?. nameOfConference DOI: 10.1016/S0166-1280(02)00604-8 QMRO: qmroHref Koo JCP, Lam JSW, Salpietro SJ et al. (2002). 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. nameOfConference DOI: 10.1016/S0166-1280(02)00579-1 QMRO: qmroHref Law JMS, Chass GA, Torday LL et al. (2002). Molecular computations on lipids: a numbering system for phospholipids and triglyceride. nameOfConference DOI: 10.1016/S0166-1280(01)00765-5 QMRO: qmroHref Sheraly AR, Chang RV, Chass GA (2002). Multidimensional conformational analysis of the sidechain conformers of the fully extended form backbone (beta(L)) of N-Ac-homocysteine-NHMe; an ab initio exploratory study. nameOfConference DOI: 10.1016/S0166-1280(02)00310-X QMRO: qmroHref Pisterzi LF, Almeida DRP, Chass GA et al. (2002). Density functional molecular computations on protonated serotonin in the gas phase and various solvent media. nameOfConference DOI: 10.1016/S0009-2614(02)01488-4 QMRO: qmroHref Almeida DRP, Pisterzi LF, Chass GA et al. (2002). Density functional molecular study on the full conformational space of the S-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. nameOfConference DOI: 10.1021/jp021253c QMRO: qmroHref Chass GA, Marai CNJ, Harrison AG et al. (2002). Fragmentation reactions of a(2) ions derived from deprotonated dipeptides - A synergy between experiment and theory. nameOfConference DOI: 10.1021/jp0208891 QMRO: qmroHref Setiadi DH, Chass GA, Torday LL et al. (2002). Vitamin E models. Conformational analysis and stereochemistry of tetralin, chroman, thiochroman and selenochroman. nameOfConference DOI: 10.1016/S0166-1280(02)00299-3 QMRO: qmroHref Chass GA, Sahai MA, Law JMS et al. (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. nameOfConference DOI: 10.1002/qua.947 QMRO: qmroHref Koo JCP, Chass GA, Perczel A et al. (2002). N-acetyl-L-aspartic acid-N'-methylamide with side-chain orientation capable of external hydrogen bonding. nameOfConference DOI: 10.1140/epjd/e2002-00148-5 QMRO: qmroHref Chass GA, Lovas S, Murphy RF et al. (2002). The role of enhanced aromatic pi-electron donating aptitude of the tyrosyl sidechain with respect to that of phenylalanyl in intramolecular interactions. nameOfConference DOI: 10.1140/epjd/e2002-00155-6 QMRO: qmroHref Setiadi DH, Chass GA, Torday LL et al. (2002). Vitamin E models - The effect of heteroatom substitution in 2-ethyl-2-methyl chroman and 2-ethyl-2-methyl-6-hydroxychroman. nameOfConference DOI: 10.1140/epjd/e2002-00163-6 QMRO: qmroHref Koo JCP, Chass GA, Perczel A et al. (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. nameOfConference DOI: 10.1021/jp014514b QMRO: qmroHref Mehdizadeh A, Chass GA, Farkas O et al. (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. nameOfConference DOI: 10.1016/S0166-1280(02)00172-0 QMRO: qmroHref Lau KS, Mantas A, Chass GA et al. (2002). Ab initio and DFT conformational analysis of selected flavones: 5,7-dihydroxyflavone (chrysin) and 7,8-dihydroxyflavone. nameOfConference DOI: 10.1139/V02-113 QMRO: qmroHref Mora MA, Raya A, Mora‐Ramirez MA (2002). Ab initio quantum mechanical characterization of platinum, palladium, and nickel complexes of L‐ascorbic acid. nameOfConference DOI: 10.1002/qua.950 QMRO: qmroHref McKague AB, Lough AJ, Chasse GA (2002). Chemical structure of the chlorination product of tribromoethylene. nameOfConference DOI: 10.1016/S0166-1280(01)00807-7 QMRO: qmroHref Chasse GA, Mak ML, Deretey E et al. (2001). An ab initio computational study on selected lycopene isomers. nameOfConference DOI: 10.1016/S0166-1280(01)00424-9 QMRO: qmroHref Chasse GA, Chasse KP, Kucsman A et al. (2001). Conformational potential energy surfaces of a Lycopene model. nameOfConference DOI: 10.1016/S0166-1280(01)00413-4 QMRO: qmroHref Villagra SE, Santillan MB, Rodriguez AM et al. (2001). Dynamic chirality in selected diaryl methane containing drugs. An exploratory ab initio conformational study. nameOfConference DOI: 10.1016/S0166-1280(01)00354-2 QMRO: qmroHref Bombasaro JA, Suvire FD, Chasse GA et al. (2001). Stereoelectronic effects and dynamic chirality in ethyl nitrite (Et-ONO) computed at the HF and DFT levels of theory. nameOfConference DOI: 10.1016/S0166-1280(01)00351-7 QMRO: qmroHref Yeung JCY, Chasse GA, Frondozo EJ et al. (2001). Cationic intermediates in trans- to cis- isomerization reactions of allylic systems. An exploratory ab initio study. nameOfConference DOI: 10.1016/S0166-1280(01)00441-9 QMRO: qmroHref Tarditi AM, Klipfel MW, Rodriguez AM et al. (2001). An ab initio exploratory study of side chain conformations for selected backbone conformations of N-acetyl-L-glutamine-N-methylamide. nameOfConference DOI: 10.1016/S0166-1280(01)00352-9 QMRO: qmroHref Masman MF, Amaya MG, Rodriguez AM et al. (2001). An exploratory study of side-chain-backbone interaction in selected conformations of N-acetyl-L-glutamate-N-methylamide. An ab initio study. nameOfConference DOI: 10.1016/S0166-1280(01)00353-0 QMRO: qmroHref Chasse GA, Rodriguez AM, Mak ML et al. (2001). Peptide and protein folding. nameOfConference DOI: 10.1016/S0166-1280(00)00687-4 QMRO: qmroHref Berg MA, Chasse GA, Deretey E et al. (2000). Prospects in computational molecular medicine: a millennial mega-project on peptide folding. nameOfConference DOI: 10.1016/S0166-1280(00)00448-6 QMRO: qmroHref SupervisionPhD supervision Mustafa Mahmoud