Dr Gregory Chass
Reader in Computational Chemistry
School of Physical and Chemical Sciences
Queen Mary University of London
Queen Mary University of London
Research
Infrastructure & Disordered Functional Materials, Entropic Contributions to Functionality, Modelling & Simulation (nano-to-engineering scales), Neutron Scattering (Elastic, QENS, INS)
Interests
1) Carbon Capture Utilisation (CCU)2) Concrete, Cementitious & Infrastructure Materials
3) Disordered Materials & Functional Disorder
4) Industrial Chemistry, Industrial Waste Repurposing
5) Techno-Economic Analyses & Life-Cycle Analyses
6) Bioactives Compounds (Psychedelics, Cannabinoids, Anti-Oxidants)
Publications
Publications of specific relevance to the Centre for Chemical Research2023
Adenusi H, Chass GA, Passerini S, Tian KV and Chen G (2023). Lithium Batteries and the Solid Electrolyte Interphase (SEI)—Progress and Outlook. Advanced Energy Materials, Wiley vol. 13 (10) 18-01-2023
Yu J-W, Zhang C-Y, Chass GA, Zhang J-X, Mu W-H and Cao K (2023). Pd-NHC catalysed regioselective activation of B(3,6)–H of o -carborane – a synergy between experiment and theory. Dalton Transactions, Royal Society of Chemistry (RSC) vol. 52 (30), 10609-10620. 01-01-2023
Salha M, Adenusi H, Dupuis JH, Bodo E, Botta B, McKenzie I, Yada RY, Farrar DH, Magolan J, Tian KV and Chass GA (2023). Bioactivity of the cannabigerol cannabinoid and its analogues – the role of 3-dimensional conformation. Organic & Biomolecular Chemistry, Royal Society of Chemistry (RSC) vol. 21 (22), 4683-4693. 01-01-2023
2022
Nabi AG, Aman-ur-Rehman , Hussain A, Chass GA and Di Tommaso D (2022). Optimal Icosahedral Copper-Based Bimetallic Clusters for the Selective Electrocatalytic CO24-12-2022
Salha MS, Yada RY, Farrar DH, Chass GA, Tian KV and Bodo E (2022). Aluminium catalysed oligomerisation in cement-forming silicate systems. Physical Chemistry Chemical Physics, Royal Society of Chemistry (RSC) vol. 25 (1), 455-461. 21-12-2022
Song FV, Yang B, Di Tommaso D, Donnan RS, Chass GA, Yada RY, Farrar DH and Tian KV (2022). Correction: Resolving nanoscopic structuring and interfacial THz dynamics in setting cements. Materials Advances, Royal Society of Chemistry vol. 3 (20), 7673-7673. 04-10-2022
Song FV, Yang B, Di Tommaso D, Donnan RS, Chass GA, Yada RY, Farrar DH and Tian KV (2022). Resolving nanoscopic structuring and interfacial THz dynamics in setting cements. Materials Advances, Royal Society of Chemistry 16-05-2022
Toroz D, Song F, Uddin A, Chass GA and Di Tommaso D (2022). A Database of Solution Additives Promoting Mg2+ Dehydration and the Onset of MgCO3 Nucleation. Crystal Growth & Design, American Chemical Society (ACS) vol. 22 (5), 3080-3089. 05-04-2022
2021
Toroz D, Song FV, Chass GA and Di Tommaso D (2021). New insights into the role of solution additive anions in Mg2+ dehydration: implications for mineral carbonation. CrystEngComm 10-03-2021
2020
Adenusi H, Chass G and Bodo E (2020). Theoretical Insights into the Structure of the Aminotris(Methylenephosphonic Acid) (ATMP) Anion: A Possible Partner for Conducting Ionic Media. Symmetry, MDPI vol. 12 (6) 02-06-2020
Liu H, Chen W, Pan R, Shan Z, Qiao A, Drewitt JWE, Hennet L, Jahn S, Langstaff DP, Chass GA, Tao H, Yue Y and Greaves GN (2020). From Molten Calcium Aluminates through Phase Transitions to Cement Phases. Advanced Science, Wiley Open Access vol. 7 (2) 22-01-2020
2019
Tian KV, Passaretti F, Nespoli A, Placidi E, Condò R, Andreani C, Licoccia S, Chass GA, Senesi R and Cozza P (2019). Composition—nanostructure steered performance predictions in steel wires. Nanomaterials, MDPI AG vol. 9 (8) 03-08-2019
Vu HT, Song FV, Tian KV, Su H and Chass GA (2019). Systematic characterisation of the structure and radical scavenging potency of Pu'Er tea ( ) polyphenol theaflavin. Organic & Biomolecular Chemistry, Royal Society of Chemistry (RSC) vol. 17 (46), 9942-9950. 01-01-2019
Zhang X, Alvarez-Lloret P, Chass GA and Di Tommaso D (2019). Interatomic potentials of mg ions in aqueous solutions: Structure and dehydration kinetics. GMDM 2018. 01-01-2019
Mucsi Z, Chass GA and 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. Physical Chemistry Chemical Physics, Royal Society of Chemistry (RSC) vol. 21 (45), 25513-25517. 01-01-2019
2018
Fianchini M, O’Brien CJ and Chass GA (2018). Reduction Rate of 1‑Phenyl Phospholane 1‑Oxide Enhanced by Silanol Byproducts: Comprehensive DFT Study and Kinetic Modeling Linked to Reagent Design. The Journal of Organic Chemistry, American Chemical Society (ACS) vol. 84 (17), 10579-10592. 29-05-2018
Mu W-H, Cheng R-J, Fang D-C and Chass GA (2018). The pivotal role of electronics in preferred alkene over alkyne Ni–carboryne insertions and absolute regioselectivities. Dalton Transactions, Royal Society of Chemistry (RSC) vol. 47 (18), 6494-6498. 01-01-2018
2017
Tian KV, Chass G and Di Tommaso D (2017). Simulations reveal the role of composition into the atomic-level flexibility of bioactive glass cements. 01-01-2017
2016
Mu W, Fang D, Xia S, Cheng R and Chass GA (2016). Multi‐Pathway Consequent Chemoselectivities of CpRuCl(PPh3)2/MeI‐Catalysed Norbornadiene Alkyne Cycloadditions. Chemistry - A European Journal, Wiley vol. 22 (43), 15396-15403. 13-09-2016
Tian KV, Mahmoud MZ, Cozza P, Licoccia S, Fang D-C, Di Tommaso D, Chass GA and Greaves GN (2016). Periodic vs. molecular cluster approaches to resolving glass structure and properties: Anorthite a case study. Journal of Non-Crystalline Solids, Elsevier 07-07-2016
2015
Zhu X, Chass GA, Kwek L-C, Rogach AL and Su H (2015). Excitonic Character in Optical Properties of Tetrahedral CdX (X = S, Se, Te) Clusters. The Journal of Physical Chemistry C, American Chemical Society (ACS) vol. 119 (52), 29171-29177. 21-12-2015
Tian T, Chass G and DI TOMMASO D (2015). Simulations Reveal the Role of Composition into the Atomic-Level Flexibility of Bioactive Glass Ionomer Cements. Physical Chemistry Chemical Physics, Royal Society of Chemistry 17-11-2015
Tian KV, Yang B, Yue Y, Bowron DT, Mayers J, Donnan RS, Dobó-Nagy C, Nicholson JW, Fang D-C, Greer AL, Chass GA and Greaves GN (2015). Atomic and vibrational origins of mechanical toughness in bioactive cement during setting. Nature Communications, Springer Nature vol. 6 (1) 09-11-2015
Bennett EL, Wilson T, Murphy PJ, Refson K, Hannon AC, Imberti S, Callear SK, Chass GA and Parker SF (2015). Structure and spectroscopy of CuH prepared via borohydride reduction. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, International Union of Crystallography (IUCr) vol. 71 (6), 608-612. 07-11-2015
Mu W-H, Xia S-Y, Li J-X, Fang D-C, Wei G and Chass GA (2015). Competing Mechanisms, Substituent Effects, and Regioselectivities of Nickel-Catalyzed [2 + 2 + 2] Cycloaddition between Carboryne and Alkynes: A DFT Study. The Journal of Organic Chemistry, American Chemical Society (ACS) vol. 80 (18), 9108-9117. 01-09-2015
Jenkins S, Xiao CX, Xu T, Yin D, Kirk SR and Chass GA (2015). Quantum topological resolution of catalyst proficiency. International Journal of Quantum Chemistry vol. 115 (14), 875-883. 01-07-2015
Pedersen MT, Tian KV, Dobó-Nagy C, Chass GA, Greaves GN and Yue Y (2015). Phase separation in an ionomer glass: Insight from calorimetry and phase transitions. Journal of Non-Crystalline Solids, Elsevier vol. 415, 24-29. 01-05-2015
Jenkins S, Xiao C, Xu T, Yin D, Kirk SR and Chass GA (2015). Quantum topological resolution of catalyst proficiency. International Journal of Quantum Chemistry, Wiley vol. 115 (14), 875-883. 20-04-2015
Bennett E, Wilson T, Murphy PJ, Refson K, Hannon AC, Imberti S, Callear SK, Chass GA and Parker SF (2015). How the Surface Structure Determines the Properties of CuH. Inorganic Chemistry, American Chemical Society (ACS) vol. 54 (5), 2213-2220. 11-02-2015
2014
Andreani C, Ceriotti M, Chass G, Drechsel-Grau C, Fernandez-Alonso F, Greaves N, Gidopolous N, Krzystyniak M, Parmentier A, Refson K, Reiter GF, Romanelli G, Seel A, Walewski L and Wiles T (2014). Discussion: Nuclear Quantum Dynamics - Protons and Beyond. 16-12-2014
Donnan R, Tian KV, Yang B and Chass GA (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). 01-12-2014
Chen Y-M, Chass GA and Fang D-C (2014). Between a reactant rock and a solvent hard place--molecular corrals guide aromatic substitutions. Phys Chem Chem Phys vol. 16 (3), 1078-1083. 21-01-2014
2013
Mucsi Z, Chass GA, Ábrányi-Balogh P, Jójárt B, Fang D-C, Ramirez-Cuesta AJ, Viskolcz B and Csizmadia IG (2013). Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory. Phys Chem Chem Phys vol. 15 (47), 20447-20455. 21-12-2013
Lian B, Zhang L, Chass GA and Fang D-C (2013). Pd(OAc)2-catalyzed C-H activation/C-O cyclization: mechanism, role of oxidant-probed by density functional theory. J Org Chem vol. 78 (17), 8376-8385. 06-09-2013
Tao J-Y, Mu W-H, Chass GA, Tang T-H and Fang D-C (2013). Balancing the atomic waistline: Isodensity-based scrf radii for main-group elements and transition metals. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY vol. 113 (7), 975-984. 05-04-2013
2012
Tao J-Y, Fang D-C and Chass GA (2012). Simplification through complexity: the role of Ni-complexes in catalysed diyne-cyclobutanone [4+2+2] cycloadditions, a comparative DFT study. Phys Chem Chem Phys vol. 14 (19), 6937-6945. 21-05-2012
Tian KV, Nagy PM, Chass GA, Pal F, Nicholson JW, Csizmadia IG and Csaba D-N (2012). Qualitative assessment of microstructure and Hertzian indentation failure in biocompatible glass ionomer cements. JOURNAL OF MATERIALS SCIENCE-MATERIALS IN MEDICINE vol. 23 (3), 677-685. 01-01-2012
2010
Qin B, Ren CL, Ye RJ, Sun C, Chiad K, Chen XY, Li Z, Xue F, Su HB, Chass GA and Zeng HQ (2010). Persistently Folded Circular Aromatic Amide Pentamers Containing Modularly Tunable Cation-Binding Cavities with High Ion Selectivity. J AM CHEM SOC vol. 132 (28), 9564-9566. 21-07-2010
Davies RA, Ardalan S, Mu WH, Tian K, Farsaikiya F, Darvell BW and Chass GA (2010). Geometric, electronic and elastic properties of dental silver amalgam gamma-(Ag3Sn), gamma(1)-(Ag2Hg3), gamma(2)-(Sn8Hg) phases, comparison of experiment and theory. INTERMETALLICS vol. 18 (5), 756-760. 01-05-2010
Chass GA, Kantchev EAB and 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. Chem Commun (Camb) vol. 46 (16), 2727-2729. 28-04-2010
2009
O'Brien CJ, Tellez JL, Nixon ZS, Kang LJ, Carter AL, Kunkel SR, Przeworski KC and Chass GA (2009). ChemInform Abstract: Recycling the Waste: The Development of a Catalytic Wittig Reaction. ChemInform, Wiley vol. 41 (2), no-no. 18-12-2009
Mu WH, Chasse GA and 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. ORGANOMETALLICS vol. 28 (20), 5848-5856. 26-10-2009
O'Brien CJ, Tellez JL, Nixon ZS, Kang LJ, Carter AL, Kunkel SR, Przeworski KC and Chass GA (2009). Recycling the Waste: The Development of a Catalytic Wittig Reaction. Angewandte Chemie, Wiley vol. 121 (37), 6968-6971. 26-08-2009
Organ MG, Calimsiz S, Sayah M, Hoi KH, Hadei N and Chass GA (2009). Pd N-heterocyclic carbene catalysts: How much bigger is better? ABSTR PAP AM CHEM S vol. 238 16-08-2009
Chass GA, Kargl F, Fang DC and Organ MG (2009). The role of bulkiness in promoting Pd-NHC-catalyzed cross-couplings: A synergy between experiment, spectroscopy, and theory. ABSTR PAP AM CHEM S vol. 238 16-08-2009
Mucsi Z, Chass GA and Csizmadia IG (2009). Systemic energy management by strategically located functional components within molecular frameworks, determined by systems chemistry. J Phys Chem B vol. 113 (30), 10308-10314. 30-07-2009
Wang H, Csizmadia IG, Marsi I, Chasse GA, Fang D and Viskolcz B (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. J Chem Phys vol. 131 (3) 21-07-2009
Mucsi Z, Chass GA, Viskolcz B and Csizmadia IG (2009). A quantitative scale for the extent of conjugation of substituted olefines. J Phys Chem A vol. 113 (27), 7953-7962. 09-07-2009
Chass GA, O'Brien CJ, Hadei N, Kantchev EAB, Mu W-H, Fang D-C, Hopkinson AC, Csizmadia IG and Organ MG (2009). Density functional theory investigation of the alkyl-alkyl Negishi cross-coupling reaction catalyzed by N-heterocyclic carbene (NHC)-Pd complexes. Chemistry vol. 15 (17), 4281-4288. 01-01-2009
O'Brien CJ, Tellez JL, Nixon ZS, Kang LJ, Carter AL, Kunkel SR, Przeworski KC and Chass GA (2009). Recycling the Waste: The Development of a Catalytic Wittig Reaction. ANGEW CHEM INT EDIT vol. 48 (37), 6836-6839. 01-01-2009
2008
Organ MG, Chass GA, Fang D, Hopkinson AC and Valente C (2008). ChemInform Abstract: Pd—NHC (PEPPSI) Complexes: Synthetic Utility and Computational Studies into Their Reactivity. ChemInform, Wiley vol. 39 (49), no-no. 07-11-2008
Chass GA and Csizmadia IG (2008). Conversion of combustible municipal solid waste to methyl alcohol: an environmentally friendly technology. International Journal of Environmental Studies, Taylor & Francis vol. 65 (5), 655-665. 01-10-2008
Mucsi Z, Chass GA, Viskolcz B and Csizmadia IG (2008). Quantitative scale for the extent of conjugation of carbonyl groups: carbonylicity percentage as a chemical driving force. J Phys Chem A vol. 112 (38), 9153-9165. 25-09-2008
Organ MG, Chass GA, Fang DC, Hopkinson AC and Valente C (2008). Pd-NHC (PEPPSI) complexes: Synthetic utility and computational studies into their reactivity. SYNTHESIS-STUTTGART (17), 2776-2797. 02-09-2008
Mu WH, Chasse GA and Fang DC (2008). Test and modification of the van der Waals' radii employed in the default PCM model. INT J QUANTUM CHEM vol. 108 (9), 1422-1434. 05-08-2008
Mu W-H, Chasse GA and Fang D-C (2008). High level ab initio exploration on the conversion of carbon dioxide into oxazolidinones: the mechanism and regioselectivity. J Phys Chem A vol. 112 (29), 6708-6714. 24-07-2008
Mucsi Z, Chass GA and Csizmadia IG (2008). Amidicity change as a significant driving force and thermodynamic selection rule of transamidation reactions. A synergy between experiment and theory. J Phys Chem B vol. 112 (26), 7885-7893. 03-07-2008
2007
Mucsi Z, Tsai A, Szori M, Chass GA, Viskolcz B and Csizmadia IG (2007). A quantitative scale for the extent of conjugation of the amide bond. Amidity percentage as a chemical driving force. J Phys Chem A vol. 111 (50), 13245-13254. 20-12-2007
2006
O'Brien CJ, Kantchev EAB, Valente C, Hadei N, Chass GA, Lough A, Hopkinson AC and Organ MG (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. ChemInform, Wiley vol. 37 (43), no-no. 09-10-2006
O'Brien CJ, Kantchev EAB, Valente C, Hadei N, Chass GA, Lough A, Hopkinson AC and Organ MG (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 vol. 12 (18), 4743-4748. 14-06-2006
O'Brien CJ, Kantchev EAB, Valente C, Hadei N, Chass GA, Lough A, Hopkinson AC, Organ MG, Avola S and Dubovyk I (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, Wiley vol. 12 (18), 4711-4711. 06-06-2006
2005
O'Brien CJ, Kantchev EAB, Chass GA, Hadei N, Hopkinson AC, Organ MG, Setiadi DH, Tang TH and Fang DC (2005). Towards the rational design of palladium-N-heterocyclic carbene catalysts by a combined experimental and computational approach. TETRAHEDRON vol. 61 (41), 9723-9735. 10-10-2005
Chun CP, Connor AA and Chass GA (2005). Ab initio conformational analysis of N- and C-terminally-protected valyl-alanine dipeptide model. J MOL STRUC-THEOCHEM vol. 729 (3), 177-184. 30-09-2005
Hadei N, Kantchev EAB, O'Brien CJ, Chass G, Hunter HH, Penner G, Hopkinson AC and Organ MG (2005). Rational catalyst design and its application in sp(3)-sp(3) couplings. 28-08-2005
Chasse G, Hopkinson AC, Kantchev EAB, O'Brien CJ, Organ MG and Setiadi DH (2005). Towards a computed structure database: Modular and systematic approach to develop effective Pd-N-heterocyclic carbene catalysts for cross-coupling reactions. 28-08-2005
Chin W, Mons M, Dognon J-P, Mirasol R, Chass G, Dimicoli I, Piuzzi F, Butz P, Tardivel B, Compagnon I, von Helden G and Meijer G (2005). The gas-phase dipeptide analogue acetyl-phenylalanyl-amide: a model for the study of side chain/backbone interactions in proteins. J Phys Chem A vol. 109 (24), 5281-5288. 23-06-2005
Chass GA, Mirasol RS, Setiadi DH, Tang T-H, Chin W, Mons M, Dimicoli I, Dognon J-P, Viskolcz B, Lovas S, Penke B and Csizmadia IG (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. J Phys Chem A vol. 109 (24), 5289-5302. 23-06-2005
Law JMS, Fejer SN, Setiadi DH, Chass GA and Viskolcz B (2005). Molecular orbital computations on lipids: an ab initio exploratory study on the conformations of glycerol and its fluorine congeners. J MOL STRUC-THEOCHEM vol. 722 (1-3), 79-96. 02-05-2005
Sahai MA, Kehoe TAK, Koo JCP, Setiadi DH, Chass GA, Viskolcz B, Penke B, Pai EF and Csizmadia IG (2005). First principle computational study on the full conformational space of L-proline diamides. J Phys Chem A vol. 109 (11), 2660-2679. 24-03-2005
Law JMS, Setiadi DH, Chass GA, Csizmadia IG and Viskolcz B (2005). Flexibility of polyunsaturated fatty acid chains and peptide backbones: A comparative ab initio study. J Phys Chem A vol. 109 (3), 520-533. 27-01-2005
2004
Marai CNJ, Chass GA, Doust AB and Scholes GD (2004). An ab initio conformational. study on 2,3-dihydrobilin-1,19(21H,24H)-dione, a model compound for open-chain tetrapyrroles. J MOL STRUC-THEOCHEM vol. 680 (1-3), 219-225. 05-07-2004
Chass GA, Marai CNJ, Setiadi DH, Csizmadia IG and Harrison AG (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. J MOL STRUC-THEOCHEM vol. 675 (1-3), 149-162. 30-04-2004
2003
Sahai MA, Lovas S, Chass GA, Penke B and Csizmadia IG (2003). A modular numbering system of selected oligopeptides for molecular computations: using pre-computed amino acid building blocks. 29-12-2003
Kehoe TAK, Peterson MR, Chass GA, Viskolcz B, Stacho L and Csizmadia IG (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. 29-12-2003
Yeganegi M, Pylypenko D, Hon A, Choi C, Zsoldos Z, Chass GA and Csizmadia IG (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. 29-12-2003
Sheraly AR, Chass GA and 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. 29-12-2003
Sahai MA, Motiwala SS, Chass GA, Pai EF, Penke B and Csizmadia IG (2003). An ab initio exploratory study of the full conformational space of MeCO-L-threonine-NH-Me. 29-12-2003
Rassolian M, Chass GA, Setiadi DH and Csizmadia IG (2003). Asparagine - ab initio structural analyses. 29-12-2003
Sahai MA, Setiadi DH, Chass GA, Pai EF, Penke B and Csizmadia IG (2003). A model study of the IgA hinge region: an exploratory study of selected backbone conformations of MeCO-L-Pro-L-Thr-NH-Me. 29-12-2003
Borics A, Chass GA, Csizmadia IG, Murphy RF and Lovas S (2003). The benefits of a pre-computed amino acid structure database in quantum chemical geometry optimizations of beta-turns of peptides. 29-12-2003
Yeung GFC, Setiadi DH, Chass GA and Csizmadia IG (2003). An exploratory conformational analysis of D and L beta-6-deoxyglucose. An ab initio and DFT approach. 29-12-2003
Keller JH, Chass GA and Csizmadia LG (2003). An isodesmic comparison of the C-1 modified reduced pteridine ring as a folic acid model. 29-12-2003
Koo JCP, Lam JSW, Chass GA, Setiadi DH, Law JMS, Papp JG, Penke B and Csizmadia IG (2003). Ramachandran backbone potential energy surfaces of aspartic acid and aspartate residues: implications on allosteric sites in receptor-ligand complexations. 29-12-2003
Brijbassi SU, Sahai MA, Setiadi DH, Chass GA, Penke B and Csizmadia IG (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. 29-12-2003
Liao JCC, Chass GA, Setiadi DH and Csizmadia IG (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. 29-12-2003
Sahai MA, Sahai MR, Chass GA, Penke B and Csizmadia IG (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. 29-12-2003
Lau SK, Chass GA, Lovas S, Penke B and Csizmadia IG (2003). An exploratory ab initio conformational analysis of selected fragments of nicotinamide adenine dinucleotide (NAD(+)). Part I: 5-deoxyribose nicotinamide N-glycoside. 29-12-2003
Lau SK, Chass GA, Penke B and Csizmadia IG (2003). An exploratory ab initio conformational analysis of selected fragments of nicotinamide adenine dinucleotide (NAD(+)). Part II: adenosine. 29-12-2003
Setiadi DH, Chass GA, Koo JCP, Penke B and Csizmadia IG (2003). Exploratory study on the full conformation space of alpha-tocopherol and its selected congeners. 29-12-2003
Law JMS, Koo JCP, Setiadi DH, Chass GA, Viskolcz B and Csizmadia IG (2003). Molecular orbital computations on lipids: modular numbering. 29-12-2003
Connor AA, Chasse GA, Setiadi DH and Csizmadia IG (2003). Hexachlorophene and triclosan - exploratory ab initio structural analyses. 29-12-2003
Pecora TA, Owen MC, Marai CNJ, Setiad DH and Chass GA (2003). Bridging the gap between pure science and the general public: comparison of the informational exchange for these extremities in scientific awareness. 29-12-2003
Chass GA (2003). Toward a computed structure database: methodology for effective molecular orbital computations. 01-12-2003
Setiadi DH, Chass GA, Torday LL, Varro A and Papp JG (2003). Vitamin E models. Shortened sidechain models of alpha, beta, gamma and delta tocopherol and tocotrienol - a density functional study. J MOL STRUC-THEOCHEM vol. 637, 11-26. 03-10-2003
Bagyi I, Balogh B, Czajlik A, Elias O, Gaspari Z, Gergely V, Hudaky I, Hudaky P, Kalaszi A, Karolyhazy L, Keseru K, Kiss R, Krajsovszky G, Lang B, Nagy T, Racz A, Szentesi A, Tabi T, Tapolcsanyi P, Vaik J, 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. J MOL STRUC-THEOCHEM vol. 625, 121-136. 05-05-2003
Sull TJ, Chass GA, Varro A and Papp JG (2003). A comparative conformational analysis of selected central nervous system stimulants. J MOL STRUC-THEOCHEM vol. 623, 51-62. 04-04-2003
Liao JCC, Chua JC, Chass GA, Perczel A, Varro A and Papp JG (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. J MOL STRUC-THEOCHEM vol. 621 (3), 163-187. 28-02-2003
Setiadi DH, Chass GA, Torday LL, Varro A and Papp JG (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? J MOL STRUC-THEOCHEM vol. 620 (2-3), 93-106. 24-01-2003
Koo JCP, Lam JSW, Chass GA, Torday LL, Varro A and Papp JG (2003). Conformational dependence of the intrinsic acidity of the aspartic acid residue sidechain in N-acetyl-L-aspartic acid-N '-methylamide. J MOL STRUC-THEOCHEM vol. 620 (2-3), 231-255. 24-01-2003
2002
Law JMS, Chass GA, Torday LL, Varro A and Papp JG (2002). Molecular computations on lipids: a numbering system for phospholipids and triglyceride. J MOL STRUC-THEOCHEM vol. 619, 1-20. 09-12-2002
Sheraly AR, Chang RV and 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. J MOL STRUC-THEOCHEM vol. 619, 21-35. 09-12-2002
Koo JCP, Lam JSW, Salpietro SJ, Chass GA, Enriz RD, Torday LL, Varro A and Papp JG (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. J MOL STRUC-THEOCHEM vol. 619, 143-194. 09-12-2002
Pisterzi LF, Almeida DRP, Chass GA, Torday LL, Papp JG, Varro A and Csizmadia IG (2002). Density functional molecular computations on protonated serotonin in the gas phase and various solvent media. CHEM PHYS LETT vol. 365 (5-6), 542-551. 13-11-2002
Almeida DRP, Pisterzi LF, Chass GA, Torday LL, Varro A, Papp JG and Csizmadia MG (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. J PHYS CHEM A vol. 106 (43), 10423-10436. 31-10-2002
Chass GA, Marai CNJ, Harrison AG and Csizmadia IG (2002). Fragmentation reactions of a(2) ions derived from deprotonated dipeptides - A synergy between experiment and theory. J PHYS CHEM A vol. 106 (42), 9695-9704. 24-10-2002
Setiadi DH, Chass GA, Torday LL, Varro A and Papp JG (2002). Vitamin E models. Conformational analysis and stereochemistry of tetralin, chroman, thiochroman and selenochroman. J MOL STRUC-THEOCHEM vol. 594 (3), 161-172. 18-10-2002
Chass GA, Sahai MA, Law JMS, Lovas S, Farkas O, Perczel A, Rivail JL and Csizmadia IG (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. INT J QUANTUM CHEM vol. 90 (2), 933-968. 15-10-2002
Chass GA, Lovas S, Murphy RF and Csizmadia IG (2002). The role of enhanced aromatic pi-electron donating aptitude of the tyrosyl sidechain with respect to that of phenylalanyl in intramolecular interactions. EUR PHYS J D vol. 20 (3), 481-497. 01-09-2002
Koo JCP, Chass GA, Perczel A, Farkas O, Varro A, Torday LL, Papp JG and Csizmadia IG (2002). N-acetyl-L-aspartic acid-N'-methylamide with side-chain orientation capable of external hydrogen bonding. EUR PHYS J D vol. 20 (3), 499-511. 01-09-2002
Setiadi DH, Chass GA, Torday LL, Varro A, Papp JG and Csizmadia IG (2002). Vitamin E models - The effect of heteroatom substitution in 2-ethyl-2-methyl chroman and 2-ethyl-2-methyl-6-hydroxychroman. EUR PHYS J D vol. 20 (3), 609-618. 01-09-2002
Koo JCP, Chass GA, Perczel A, Farkas O, Torday LL, Varro A, Papp JG and Csizmadia IG (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. J PHYS CHEM A vol. 106 (30), 6999-7009. 01-08-2002
Mehdizadeh A, Chass GA, Farkas O, Perczel A, Torday LL, Varro A and Papp JG (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. J MOL STRUC-THEOCHEM vol. 588, 187-200. 26-07-2002
Lau KS, Mantas A, Chass GA, Ferretti FH, Estrada M, Zamarbide G and Csizmadia IG (2002). Ab initio and DFT conformational analysis of selected flavones: 5,7-dihydroxyflavone (chrysin) and 7,8-dihydroxyflavone. CAN J CHEM vol. 80 (7), 845-855. 01-07-2002
McKague AB, Lough AJ and Chasse GA (2002). Chemical structure of the chlorination product of tribromoethylene. J MOL STRUC-THEOCHEM vol. 583, 145-151. 19-04-2002
Mora MA, Raya A and Mora‐Ramirez MA (2002). Ab initio quantum mechanical characterization of platinum, palladium, and nickel complexes of L‐ascorbic acid. International Journal of Quantum Chemistry, Wiley vol. 90 (2), 882-887. 01-01-2002
2001
Chasse GA, Chasse KP, Kucsman A, Torday LL and Papp JG (2001). Conformational potential energy surfaces of a Lycopene model. J MOL STRUC-THEOCHEM vol. 571, 7-26. 27-08-2001
Chasse GA, Mak ML, Deretey E, Farkas I, Torday LL, Papp JG, Sarma DSR, Agarwal A, Chakravarthi S, Agarwal S and Rao AV (2001). An ab initio computational study on selected lycopene isomers. J MOL STRUC-THEOCHEM vol. 571, 27-37. 27-08-2001
Villagra SE, Santillan MB, Rodriguez AM, Chasse GA, Freile ML, Zacchino S, Matyus P and Enriz RD (2001). Dynamic chirality in selected diaryl methane containing drugs. An exploratory ab initio conformational study. J MOL STRUC-THEOCHEM vol. 549 (3), 217-228. 13-08-2001
Bombasaro JA, Suvire FD, Chasse GA, Zamarbide GN and Estrada MR (2001). Stereoelectronic effects and dynamic chirality in ethyl nitrite (Et-ONO) computed at the HF and DFT levels of theory. J MOL STRUC-THEOCHEM vol. 548, 39-46. 30-07-2001
Yeung JCY, Chasse GA, Frondozo EJ, Torday LL and Papp JG (2001). Cationic intermediates in trans- to cis- isomerization reactions of allylic systems. An exploratory ab initio study. J MOL STRUC-THEOCHEM vol. 546, 143-162. 16-07-2001
Tarditi AM, Klipfel MW, Rodriguez AM, Suvire FD, Chasse GA, Farkas O, Perczel A and Enriz RD (2001). An ab initio exploratory study of side chain conformations for selected backbone conformations of N-acetyl-L-glutamine-N-methylamide. J MOL STRUC-THEOCHEM vol. 545, 29-47. 09-07-2001
Masman MF, Amaya MG, Rodriguez AM, Suvire FD, Chasse GA, Farkas O, Perczel A and Enriz RD (2001). An exploratory study of side-chain-backbone interaction in selected conformations of N-acetyl-L-glutamate-N-methylamide. An ab initio study. J MOL STRUC-THEOCHEM vol. 543, 203-222. 22-06-2001
Chasse GA, Rodriguez AM, Mak ML, Deretey E, Perczel A, Sosa CP, Enriz RD and Csizmadia IG (2001). Peptide and protein folding. J MOL STRUC-THEOCHEM vol. 537, 319-361. 12-03-2001
2000
Berg MA, Chasse GA, Deretey E, Fuzery AK, Fung BM, Fung DYK, Henry-Riyad H, Lin AC, Mak ML, Mantas A, Patel M, Repyakh IV, Staikova M, Salpietro SJ, Tang TH, Vank JC, Perczel A, Csonka GI, Farkas O, Torday LL, et al. (2000). Prospects in computational molecular medicine: a millennial mega-project on peptide folding. J MOL STRUC-THEOCHEM vol. 500, 5-58. 03-04-2000
Grants
Grants of specific relevance to the Centre for Chemical ResearchOptimizing CO2 mineralization: from atomistic detail to reactor designDevis Di Tommaso and Gregory Chasse
£349,105 Leverhulme Trust (01-05-2024 - 30-04-2027)
Fundamental Studies of Mineral Carbonation with Application to CO2 SequestrationDevis Di Tommaso and Gregory Chasse
£384,000 EU European Commission - Other (01-10-2019 - 31-03-2023)