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 Research2024
Outstanding Reviewers for Physical Chemistry Chemical Physics in 2023Physical Chemistry Chemical Physics, Royal Society of Chemistry (Rsc) vol. 26 (34), 22313-22313.
01-01-2024
2023
Lithium Batteries and the Solid Electrolyte Interphase (SEI)—Progress and OutlookAdenusi H, Chass GA, Passerini S, Tian KV and Chen G
Advanced Energy Materials, Wiley vol. 13 (10)
18-01-2023
Bioactivity of the cannabigerol cannabinoid and its analogues – the role of 3-dimensional conformationSalha M, Adenusi H, Dupuis JH, Bodo E, Botta B, McKenzie I, Yada RY, Farrar DH, Magolan J, Tian KV and Chass GA
Organic & Biomolecular Chemistry, Royal Society of Chemistry (Rsc) vol. 21 (22), 4683-4693.
01-01-2023
Pd-NHC catalysed regioselective activation of B(3,6)–H of o -carborane – a synergy between experiment and theoryYu J-W, Zhang C-Y, Chass GA, Zhang J-X, Mu W-H and Cao K
Dalton Transactions, Royal Society of Chemistry (Rsc) vol. 52 (30), 10609-10620.
01-01-2023
2022
Optimal Icosahedral Copper-Based Bimetallic Clusters for the Selective Electrocatalytic CONabi AG, Aman-ur-Rehman , Hussain A, Chass GA and Di Tommaso D
Nanomaterials, Mdpi vol. 13 (1)
24-12-2022
Aluminium catalysed oligomerisation in cement-forming silicate systemsSalha MS, Yada RY, Farrar DH, Chass GA, Tian KV and Bodo E
Physical Chemistry Chemical Physics, Royal Society of Chemistry (Rsc) vol. 25 (1), 455-461.
21-12-2022
Correction: Resolving nanoscopic structuring and interfacial THz dynamics in setting cementsSong FV, Yang B, Di Tommaso D, Donnan RS, Chass GA, Yada RY, Farrar DH and Tian KV
Materials Advances, Royal Society of Chemistry vol. 3 (20), 7673-7673.
04-10-2022
Resolving nanoscopic structuring and interfacial THz dynamics in setting cementsSong FV, Yang B, Di Tommaso D, Donnan RS, Chass GA, Yada RY, Farrar DH and Tian KV
Materials Advances, Royal Society of Chemistry
16-05-2022
A Database of Solution Additives Promoting Mg2+ Dehydration and the Onset of MgCO3 NucleationToroz D, Song F, Uddin A, Chass GA and Di Tommaso D
Crystal Growth & Design, American Chemical Society (Acs) vol. 22 (5), 3080-3089.
05-04-2022
2021
New insights into the role of solution additive anions in Mg2+ dehydration: implications for mineral carbonationToroz D, Song FV, Chass GA and Di Tommaso D
Crystengcomm
10-03-2021
2020
Theoretical Insights into the Structure of the Aminotris(Methylenephosphonic Acid) (ATMP) Anion: A Possible Partner for Conducting Ionic MediaAdenusi H, Chass G and Bodo E
Symmetry, Mdpi vol. 12 (6)
02-06-2020
From Molten Calcium Aluminates through Phase Transitions to Cement PhasesLiu 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
Advanced Science, Wiley Open Access vol. 7 (2)
22-01-2020
2019
Composition—nanostructure steered performance predictions in steel wiresTian KV, Passaretti F, Nespoli A, Placidi E, Condò R, Andreani C, Licoccia S, Chass GA, Senesi R and Cozza P
Nanomaterials, Mdpi Ag vol. 9 (8)
03-08-2019
Systematic characterisation of the structure and radical scavenging potency of Pu'Er tea ( ) polyphenol theaflavinVu HT, Song FV, Tian KV, Su H and Chass GA
Organic & Biomolecular Chemistry, Royal Society of Chemistry (Rsc) vol. 17 (46), 9942-9950.
01-01-2019
Interatomic potentials of mg ions in aqueous solutions: Structure and dehydration kineticsZhang X, Alvarez-Lloret P, Chass GA and Di Tommaso D
GMDM 2018. vol. 31 (2), 275-287.
01-01-2019
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 , 18012Mucsi Z, Chass GA and Csizmadia IG
Physical Chemistry Chemical Physics, Royal Society of Chemistry (Rsc) vol. 21 (45), 25513-25517.
01-01-2019
2018
Reduction Rate of 1‑Phenyl Phospholane 1‑Oxide Enhanced by Silanol Byproducts: Comprehensive DFT Study and Kinetic Modeling Linked to Reagent DesignFianchini M, O’Brien CJ and Chass GA
The Journal of Organic Chemistry, American Chemical Society (Acs) vol. 84 (17), 10579-10592.
29-05-2018
The pivotal role of electronics in preferred alkene over alkyne Ni–carboryne insertions and absolute regioselectivitiesMu W-H, Cheng R-J, Fang D-C and Chass GA
Dalton Transactions, Royal Society of Chemistry (Rsc) vol. 47 (18), 6494-6498.
01-01-2018
2017
Simulations reveal the role of composition into the atomic-level flexibility of bioactive glass cementsTian KV, Chass G and Di Tommaso D
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. vol. 253
01-01-2017
2016
Multi‐Pathway Consequent Chemoselectivities of CpRuCl(PPh3)2/MeI‐Catalysed Norbornadiene Alkyne CycloadditionsMu W, Fang D, Xia S, Cheng R and Chass GA
Chemistry - a European Journal, Wiley vol. 22 (43), 15396-15403.
13-09-2016
Periodic vs. molecular cluster approaches to resolving glass structure and properties: Anorthite a case studyTian KV, Mahmoud MZ, Cozza P, Licoccia S, Fang D-C, Di Tommaso D, Chass GA and Greaves GN
Journal of Non-Crystalline Solids, Elsevier
07-07-2016
2015
Excitonic Character in Optical Properties of Tetrahedral CdX (X = S, Se, Te) ClustersZhu X, Chass GA, Kwek L-C, Rogach AL and Su H
The Journal of Physical Chemistry C, American Chemical Society (Acs) vol. 119 (52), 29171-29177.
21-12-2015
Simulations Reveal the Role of Composition into the Atomic-Level Flexibility of Bioactive Glass Ionomer CementsTian T, Chass G and DI TOMMASO D
Physical Chemistry Chemical Physics, Royal Society of Chemistry
17-11-2015
Atomic and vibrational origins of mechanical toughness in bioactive cement during settingTian 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
Nature Communications, Springer Nature vol. 6 (1)
09-11-2015
Structure and spectroscopy of CuH prepared via borohydride reductionBennett EL, Wilson T, Murphy PJ, Refson K, Hannon AC, Imberti S, Callear SK, Chass GA and Parker SF
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, International Union of Crystallography (Iucr) vol. 71 (6), 608-612.
07-11-2015
Competing Mechanisms, Substituent Effects, and Regioselectivities of Nickel-Catalyzed [2 + 2 + 2] Cycloaddition between Carboryne and Alkynes: A DFT StudyMu W-H, Xia S-Y, Li J-X, Fang D-C, Wei G and Chass GA
The Journal of Organic Chemistry, American Chemical Society (Acs) vol. 80 (18), 9108-9117.
01-09-2015
Quantum topological resolution of catalyst proficiencyJenkins S, Xiao CX, Xu T, Yin D, Kirk SR and Chass GA
International Journal of Quantum Chemistry vol. 115 (14), 875-883.
01-07-2015
Phase separation in an ionomer glass: Insight from calorimetry and phase transitionsPedersen MT, Tian KV, Dobó-Nagy C, Chass GA, Greaves GN and Yue Y
Journal of Non-Crystalline Solids, Elsevier vol. 415, 24-29.
01-05-2015
Quantum topological resolution of catalyst proficiencyJenkins S, Xiao C, Xu T, Yin D, Kirk SR and Chass GA
International Journal of Quantum Chemistry, Wiley vol. 115 (14), 875-883.
20-04-2015
How the Surface Structure Determines the Properties of CuHBennett E, Wilson T, Murphy PJ, Refson K, Hannon AC, Imberti S, Callear SK, Chass GA and Parker SF
Inorganic Chemistry, American Chemical Society (Acs) vol. 54 (5), 2213-2220.
11-02-2015
2014
Discussion: Nuclear Quantum Dynamics - Protons and BeyondAndreani 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
Journal of Physics Conference Series. vol. 571 (1)
16-12-2014
The Power of VNA-Driven Quasi-Optics to Sense Group Molecular Action in Condensed Phase SystemsDonnan R, Tian KV, Yang B and Chass GA
2014 IEEE MTT-S International Microwave Workshop Series on RF and Wireless Technologies for Biomedical and Healthcare Applications (IMWS-Bio2014)., 1-3.
01-12-2014
Between a reactant rock and a solvent hard place--molecular corrals guide aromatic substitutions.Chen Y-M, Chass GA and Fang D-C
Phys Chem Chem Phys vol. 16 (3), 1078-1083.
21-01-2014
2013
Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory.Mucsi Z, Chass GA, Ábrányi-Balogh P, Jójárt B, Fang D-C, Ramirez-Cuesta AJ, Viskolcz B and Csizmadia IG
Phys Chem Chem Phys vol. 15 (47), 20447-20455.
21-12-2013
Pd(OAc)2-catalyzed C-H activation/C-O cyclization: mechanism, role of oxidant-probed by density functional theory.Lian B, Zhang L, Chass GA and Fang D-C
J Org Chem vol. 78 (17), 8376-8385.
06-09-2013
Balancing the atomic waistline: Isodensity-based scrf radii for main-group elements and transition metalsTao J-Y, Mu W-H, Chass GA, Tang T-H and Fang D-C
International Journal of Quantum Chemistry vol. 113 (7), 975-984.
05-04-2013
2012
Simplification through complexity: the role of Ni-complexes in catalysed diyne-cyclobutanone [4+2+2] cycloadditions, a comparative DFT study.Tao J-Y, Fang D-C and Chass GA
Phys Chem Chem Phys vol. 14 (19), 6937-6945.
21-05-2012
Qualitative assessment of microstructure and Hertzian indentation failure in biocompatible glass ionomer cementsTian KV, Nagy PM, Chass GA, Pal F, Nicholson JW, Csizmadia IG and Csaba D-N
Journal of Materials Science-Materials in Medicine vol. 23 (3), 677-685.
01-01-2012
2010
Persistently Folded Circular Aromatic Amide Pentamers Containing Modularly Tunable Cation-Binding Cavities with High Ion SelectivityQin B, Ren CL, Ye RJ, Sun C, Chiad K, Chen XY, Li Z, Xue F, Su HB, Chass GA and Zeng HQ
J Am Chem Soc vol. 132 (28), 9564-9566.
21-07-2010
Geometric, electronic and elastic properties of dental silver amalgam gamma-(Ag3Sn), gamma(1)-(Ag2Hg3), gamma(2)-(Sn8Hg) phases, comparison of experiment and theoryDavies RA, Ardalan S, Mu WH, Tian K, Farsaikiya F, Darvell BW and Chass GA
Intermetallics vol. 18 (5), 756-760.
01-05-2010
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.Chass GA, Kantchev EAB and Fang D-C
Chem Commun (Camb) vol. 46 (16), 2727-2729.
28-04-2010
2009
ChemInform Abstract: Recycling the Waste: The Development of a Catalytic Wittig Reaction.O'Brien CJ, Tellez JL, Nixon ZS, Kang LJ, Carter AL, Kunkel SR, Przeworski KC and Chass GA
Cheminform, Wiley vol. 41 (2), no-no.
18-12-2009
A Synergy between Experiment and Theory for the Formation of Pyridine and Pyrrole Derivatives from Selected Butadienes and Organolithium Reagents: Mechanism, Solvent, and Substituent EffectMu WH, Chasse GA and Fang DC
Organometallics vol. 28 (20), 5848-5856.
26-10-2009
Recycling the Waste: The Development of a Catalytic Wittig ReactionO'Brien CJ, Tellez JL, Nixon ZS, Kang LJ, Carter AL, Kunkel SR, Przeworski KC and Chass GA
Angewandte Chemie, Wiley vol. 121 (37), 6968-6971.
26-08-2009
Pd N-heterocyclic carbene catalysts: How much bigger is better?Organ MG, Calimsiz S, Sayah M, Hoi KH, Hadei N and Chass GA
Abstr Pap Am Chem S vol. 238
16-08-2009
The role of bulkiness in promoting Pd-NHC-catalyzed cross-couplings: A synergy between experiment, spectroscopy, and theoryChass GA, Kargl F, Fang DC and Organ MG
Abstr Pap Am Chem S vol. 238
16-08-2009
Systemic energy management by strategically located functional components within molecular frameworks, determined by systems chemistry.Mucsi Z, Chass GA and Csizmadia IG
J Phys Chem B vol. 113 (30), 10308-10314.
30-07-2009
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.Wang H, Csizmadia IG, Marsi I, Chasse GA, Fang D and Viskolcz B
J Chem Phys vol. 131 (3)
21-07-2009
A quantitative scale for the extent of conjugation of substituted olefines.Mucsi Z, Chass GA, Viskolcz B and Csizmadia IG
J Phys Chem A vol. 113 (27), 7953-7962.
09-07-2009
Density functional theory investigation of the alkyl-alkyl Negishi cross-coupling reaction catalyzed by N-heterocyclic carbene (NHC)-Pd complexes.Chass GA, O'Brien CJ, Hadei N, Kantchev EAB, Mu W-H, Fang D-C, Hopkinson AC, Csizmadia IG and Organ MG
Chemistry vol. 15 (17), 4281-4288.
01-01-2009
Recycling the Waste: The Development of a Catalytic Wittig ReactionO'Brien CJ, Tellez JL, Nixon ZS, Kang LJ, Carter AL, Kunkel SR, Przeworski KC and Chass GA
Angew Chem Int Edit vol. 48 (37), 6836-6839.
01-01-2009
2008
ChemInform Abstract: Pd—NHC (PEPPSI) Complexes: Synthetic Utility and Computational Studies into Their ReactivityOrgan MG, Chass GA, Fang D, Hopkinson AC and Valente C
Cheminform, Wiley vol. 39 (49), no-no.
07-11-2008
Conversion of combustible municipal solid waste to methyl alcohol: an environmentally friendly technologyChass GA and Csizmadia IG
International Journal of Environmental Studies, Taylor & Francis vol. 65 (5), 655-665.
01-10-2008
Quantitative scale for the extent of conjugation of carbonyl groups: carbonylicity percentage as a chemical driving force.Mucsi Z, Chass GA, Viskolcz B and Csizmadia IG
J Phys Chem A vol. 112 (38), 9153-9165.
25-09-2008
Pd-NHC (PEPPSI) complexes: Synthetic utility and computational studies into their reactivityOrgan MG, Chass GA, Fang DC, Hopkinson AC and Valente C
Synthesis-Stuttgart (17), 2776-2797.
02-09-2008
Test and modification of the van der Waals' radii employed in the default PCM modelMu WH, Chasse GA and Fang DC
Int J Quantum Chem vol. 108 (9), 1422-1434.
05-08-2008
High level ab initio exploration on the conversion of carbon dioxide into oxazolidinones: the mechanism and regioselectivity.Mu W-H, Chasse GA and Fang D-C
J Phys Chem A vol. 112 (29), 6708-6714.
24-07-2008
Amidicity change as a significant driving force and thermodynamic selection rule of transamidation reactions. A synergy between experiment and theory.Mucsi Z, Chass GA and Csizmadia IG
J Phys Chem B vol. 112 (26), 7885-7893.
03-07-2008
2007
A quantitative scale for the extent of conjugation of the amide bond. Amidity percentage as a chemical driving force.Mucsi Z, Tsai A, Szori M, Chass GA, Viskolcz B and Csizmadia IG
J Phys Chem A vol. 111 (50), 13245-13254.
20-12-2007
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.O'Brien CJ, Kantchev EAB, Valente C, Hadei N, Chass GA, Lough A, Hopkinson AC and Organ MG
Cheminform, Wiley vol. 37 (43), no-no.
09-10-2006
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.O'Brien CJ, Kantchev EAB, Valente C, Hadei N, Chass GA, Lough A, Hopkinson AC and Organ MG
Chemistry vol. 12 (18), 4743-4748.
14-06-2006
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)O'Brien CJ, Kantchev EAB, Valente C, Hadei N, Chass GA, Lough A, Hopkinson AC, Organ MG, Avola S and Dubovyk I
Chemistry - a European Journal, Wiley vol. 12 (18), 4711-4711.
06-06-2006
2005
Towards the rational design of palladium-N-heterocyclic carbene catalysts by a combined experimental and computational approachO'Brien CJ, Kantchev EAB, Chass GA, Hadei N, Hopkinson AC, Organ MG, Setiadi DH, Tang TH and Fang DC
Tetrahedron vol. 61 (41), 9723-9735.
10-10-2005
Ab initio conformational analysis of N- and C-terminally-protected valyl-alanine dipeptide modelChun CP, Connor AA and Chass GA
J Mol Struc-Theochem vol. 729 (3), 177-184.
30-09-2005
Rational catalyst design and its application in sp(3)-sp(3) couplingsHadei N, Kantchev EAB, O'Brien CJ, Chass G, Hunter HH, Penner G, Hopkinson AC and Organ MG
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. vol. 230, U3198-U3198.
28-08-2005
Towards a computed structure database: Modular and systematic approach to develop effective Pd-N-heterocyclic carbene catalysts for cross-coupling reactionsChasse G, Hopkinson AC, Kantchev EAB, O'Brien CJ, Organ MG and Setiadi DH
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. vol. 230, U3238-U3238.
28-08-2005
The gas-phase dipeptide analogue acetyl-phenylalanyl-amide: a model for the study of side chain/backbone interactions in proteins.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
J Phys Chem A vol. 109 (24), 5281-5288.
23-06-2005
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.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
J Phys Chem A vol. 109 (24), 5289-5302.
23-06-2005
Molecular orbital computations on lipids: an ab initio exploratory study on the conformations of glycerol and its fluorine congenersLaw JMS, Fejer SN, Setiadi DH, Chass GA and Viskolcz B
J Mol Struc-Theochem vol. 722 (1-3), 79-96.
02-05-2005
First principle computational study on the full conformational space of L-proline diamides.Sahai MA, Kehoe TAK, Koo JCP, Setiadi DH, Chass GA, Viskolcz B, Penke B, Pai EF and Csizmadia IG
J Phys Chem A vol. 109 (11), 2660-2679.
24-03-2005
Flexibility of polyunsaturated fatty acid chains and peptide backbones: A comparative ab initio study.Law JMS, Setiadi DH, Chass GA, Csizmadia IG and Viskolcz B
J Phys Chem A vol. 109 (3), 520-533.
27-01-2005
2004
An ab initio conformational. study on 2,3-dihydrobilin-1,19(21H,24H)-dione, a model compound for open-chain tetrapyrrolesMarai CNJ, Chass GA, Doust AB and Scholes GD
J Mol Struc-Theochem vol. 680 (1-3), 219-225.
05-07-2004
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 stabilitiesChass GA, Marai CNJ, Setiadi DH, Csizmadia IG and Harrison AG
J Mol Struc-Theochem vol. 675 (1-3), 149-162.
30-04-2004
2003
A modular numbering system of selected oligopeptides for molecular computations: using pre-computed amino acid building blocksSahai MA, Lovas S, Chass GA, Penke B and Csizmadia IG
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 169-218.
29-12-2003
The fitting and functional analysis of a double rotor potential energy surface for the R and S enantiomers of 1-chloro-3-fluoro-isobutaneKehoe TAK, Peterson MR, Chass GA, Viskolcz B, Stacho L and Csizmadia IG
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 79-87.
29-12-2003
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 waterYeganegi M, Pylypenko D, Hon A, Choi C, Zsoldos Z, Chass GA and Csizmadia IG
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 99-107.
29-12-2003
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 studySheraly AR, Chass GA and Csizmadia IG
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 243-249.
29-12-2003
An ab initio exploratory study of the full conformational space of MeCO-L-threonine-NH-MeSahai MA, Motiwala SS, Chass GA, Pai EF, Penke B and Csizmadia IG
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 251-267.
29-12-2003
Asparagine - ab initio structural analysesRassolian M, Chass GA, Setiadi DH and Csizmadia IG
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 273-278.
29-12-2003
A model study of the IgA hinge region: an exploratory study of selected backbone conformations of MeCO-L-Pro-L-Thr-NH-MeSahai MA, Setiadi DH, Chass GA, Pai EF, Penke B and Csizmadia IG
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 311-319.
29-12-2003
The benefits of a pre-computed amino acid structure database in quantum chemical geometry optimizations of beta-turns of peptidesBorics A, Chass GA, Csizmadia IG, Murphy RF and Lovas S
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 355-359.
29-12-2003
Ramachandran backbone potential energy surfaces of aspartic acid and aspartate residues: implications on allosteric sites in receptor-ligand complexationsKoo JCP, Lam JSW, Chass GA, Setiadi DH, Law JMS, Papp JG, Penke B and Csizmadia IG
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 279-284.
29-12-2003
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 chainBrijbassi SU, Sahai MA, Setiadi DH, Chass GA, Penke B and Csizmadia IG
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 291-301.
29-12-2003
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 studyLiao JCC, Chass GA, Setiadi DH and Csizmadia IG
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 321-326.
29-12-2003
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 structureSahai MA, Sahai MR, Chass GA, Penke B and Csizmadia IG
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 327-336.
29-12-2003
An exploratory conformational analysis of D and L beta-6-deoxyglucose. An ab initio and DFT approachYeung GFC, Setiadi DH, Chass GA and Csizmadia IG
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 393-396.
29-12-2003
An isodesmic comparison of the C-1 modified reduced pteridine ring as a folic acid modelKeller JH, Chass GA and Csizmadia LG
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 409-414.
29-12-2003
An exploratory ab initio conformational analysis of selected fragments of nicotinamide adenine dinucleotide (NAD(+)). Part II: adenosineLau SK, Chass GA, Penke B and Csizmadia IG
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 431-437.
29-12-2003
Exploratory study on the full conformation space of alpha-tocopherol and its selected congenersSetiadi DH, Chass GA, Koo JCP, Penke B and Csizmadia IG
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 439-443.
29-12-2003
Molecular orbital computations on lipids: modular numberingLaw JMS, Koo JCP, Setiadi DH, Chass GA, Viskolcz B and Csizmadia IG
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 445-449.
29-12-2003
Hexachlorophene and triclosan - exploratory ab initio structural analysesConnor AA, Chasse GA, Setiadi DH and Csizmadia IG
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 581-586.
29-12-2003
An exploratory ab initio conformational analysis of selected fragments of nicotinamide adenine dinucleotide (NAD(+)). Part I: 5-deoxyribose nicotinamide N-glycosideLau SK, Chass GA, Lovas S, Penke B and Csizmadia IG
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 415-429.
29-12-2003
Bridging the gap between pure science and the general public: comparison of the informational exchange for these extremities in scientific awarenessPecora TA, Owen MC, Marai CNJ, Setiad DH and Chass GA
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 699-706.
29-12-2003
Toward a computed structure database: methodology for effective molecular orbital computationsChass GA
Computational and Theoretical Chemistry. vol. 666, 61-67.
01-12-2003
Vitamin E models. Shortened sidechain models of alpha, beta, gamma and delta tocopherol and tocotrienol - a density functional studySetiadi DH, Chass GA, Torday LL, Varro A and Papp JG
J Mol Struc-Theochem vol. 637, 11-26.
03-10-2003
Generation and analysis of the conformational potential energy surfaces of N-acetyl-N-methyl-L-alanine-N '-methylamide. An exploratory ab initio studyBagyi 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.
J Mol Struc-Theochem vol. 625, 121-136.
05-05-2003
A comparative conformational analysis of selected central nervous system stimulantsSull TJ, Chass GA, Varro A and Papp JG
J Mol Struc-Theochem vol. 623, 51-62.
04-04-2003
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 studyLiao JCC, Chua JC, Chass GA, Perczel A, Varro A and Papp JG
J Mol Struc-Theochem vol. 621 (3), 163-187.
28-02-2003
Conformational dependence of the intrinsic acidity of the aspartic acid residue sidechain in N-acetyl-L-aspartic acid-N '-methylamideKoo JCP, Lam JSW, Chass GA, Torday LL, Varro A and Papp JG
J Mol Struc-Theochem vol. 620 (2-3), 231-255.
24-01-2003
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?Setiadi DH, Chass GA, Torday LL, Varro A and Papp JG
J Mol Struc-Theochem vol. 620 (2-3), 93-106.
24-01-2003
2002
Molecular computations on lipids: a numbering system for phospholipids and triglycerideLaw JMS, Chass GA, Torday LL, Varro A and Papp JG
J Mol Struc-Theochem vol. 619, 1-20.
09-12-2002
Multidimensional conformational analysis of the sidechain conformers of the fully extended form backbone (beta(L)) of N-Ac-homocysteine-NHMe; an ab initio exploratory studySheraly AR, Chang RV and Chass GA
J Mol Struc-Theochem vol. 619, 21-35.
09-12-2002
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 acidKoo JCP, Lam JSW, Salpietro SJ, Chass GA, Enriz RD, Torday LL, Varro A and Papp JG
J Mol Struc-Theochem vol. 619, 143-194.
09-12-2002
Density functional molecular computations on protonated serotonin in the gas phase and various solvent mediaPisterzi LF, Almeida DRP, Chass GA, Torday LL, Papp JG, Varro A and Csizmadia IG
Chem Phys Lett vol. 365 (5-6), 542-551.
13-11-2002
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 mediaAlmeida DRP, Pisterzi LF, Chass GA, Torday LL, Varro A, Papp JG and Csizmadia MG
J Phys Chem A vol. 106 (43), 10423-10436.
31-10-2002
Fragmentation reactions of a(2) ions derived from deprotonated dipeptides - A synergy between experiment and theoryChass GA, Marai CNJ, Harrison AG and Csizmadia IG
J Phys Chem A vol. 106 (42), 9695-9704.
24-10-2002
Vitamin E models. Conformational analysis and stereochemistry of tetralin, chroman, thiochroman and selenochromanSetiadi DH, Chass GA, Torday LL, Varro A and Papp JG
J Mol Struc-Theochem vol. 594 (3), 161-172.
18-10-2002
Toward a computed peptide structure database: The role of a universal atomic numbering system of amino acids in peptides and internal hierarchy of databaseChass GA, Sahai MA, Law JMS, Lovas S, Farkas O, Perczel A, Rivail JL and Csizmadia IG
Int J Quantum Chem vol. 90 (2), 933-968.
15-10-2002
The role of enhanced aromatic pi-electron donating aptitude of the tyrosyl sidechain with respect to that of phenylalanyl in intramolecular interactionsChass GA, Lovas S, Murphy RF and Csizmadia IG
Eur Phys J D vol. 20 (3), 481-497.
01-09-2002
N-acetyl-L-aspartic acid-N'-methylamide with side-chain orientation capable of external hydrogen bondingKoo JCP, Chass GA, Perczel A, Farkas O, Varro A, Torday LL, Papp JG and Csizmadia IG
Eur Phys J D vol. 20 (3), 499-511.
01-09-2002
Vitamin E models - The effect of heteroatom substitution in 2-ethyl-2-methyl chroman and 2-ethyl-2-methyl-6-hydroxychromanSetiadi DH, Chass GA, Torday LL, Varro A, Papp JG and Csizmadia IG
Eur Phys J D vol. 20 (3), 609-618.
01-09-2002
Exploration of the four-dimensional-conformational potential energy hypersurface of N-acetyl-L-aspartic acid N'-methylamide with its internally hydrogen bonded side-chain orientationKoo JCP, Chass GA, Perczel A, Farkas O, Torday LL, Varro A, Papp JG and Csizmadia IG
J Phys Chem A vol. 106 (30), 6999-7009.
01-08-2002
Conformational effects of one glycine residue on the other glycine residues in the Ac-Gly-Gly-Gly-NHMe tripeptide motif: an ab initio exploratory studyMehdizadeh A, Chass GA, Farkas O, Perczel A, Torday LL, Varro A and Papp JG
J Mol Struc-Theochem vol. 588, 187-200.
26-07-2002
Ab initio and DFT conformational analysis of selected flavones: 5,7-dihydroxyflavone (chrysin) and 7,8-dihydroxyflavoneLau KS, Mantas A, Chass GA, Ferretti FH, Estrada M, Zamarbide G and Csizmadia IG
Can J Chem vol. 80 (7), 845-855.
01-07-2002
Chemical structure of the chlorination product of tribromoethyleneMcKague AB, Lough AJ and Chasse GA
J Mol Struc-Theochem vol. 583, 145-151.
19-04-2002
Ab initio quantum mechanical characterization of platinum, palladium, and nickel complexes of L‐ascorbic acidMora MA, Raya A and Mora‐Ramirez MA
International Journal of Quantum Chemistry, Wiley vol. 90 (2), 882-887.
01-01-2002
2001
Conformational potential energy surfaces of a Lycopene modelChasse GA, Chasse KP, Kucsman A, Torday LL and Papp JG
J Mol Struc-Theochem vol. 571, 7-26.
27-08-2001
An ab initio computational study on selected lycopene isomersChasse GA, Mak ML, Deretey E, Farkas I, Torday LL, Papp JG, Sarma DSR, Agarwal A, Chakravarthi S, Agarwal S and Rao AV
J Mol Struc-Theochem vol. 571, 27-37.
27-08-2001
Dynamic chirality in selected diaryl methane containing drugs. An exploratory ab initio conformational studyVillagra SE, Santillan MB, Rodriguez AM, Chasse GA, Freile ML, Zacchino S, Matyus P and Enriz RD
J Mol Struc-Theochem vol. 549 (3), 217-228.
13-08-2001
Stereoelectronic effects and dynamic chirality in ethyl nitrite (Et-ONO) computed at the HF and DFT levels of theoryBombasaro JA, Suvire FD, Chasse GA, Zamarbide GN and Estrada MR
J Mol Struc-Theochem vol. 548, 39-46.
30-07-2001
Cationic intermediates in trans- to cis- isomerization reactions of allylic systems. An exploratory ab initio studyYeung JCY, Chasse GA, Frondozo EJ, Torday LL and Papp JG
J Mol Struc-Theochem vol. 546, 143-162.
16-07-2001
An ab initio exploratory study of side chain conformations for selected backbone conformations of N-acetyl-L-glutamine-N-methylamideTarditi AM, Klipfel MW, Rodriguez AM, Suvire FD, Chasse GA, Farkas O, Perczel A and Enriz RD
J Mol Struc-Theochem vol. 545, 29-47.
09-07-2001
An exploratory study of side-chain-backbone interaction in selected conformations of N-acetyl-L-glutamate-N-methylamide. An ab initio studyMasman MF, Amaya MG, Rodriguez AM, Suvire FD, Chasse GA, Farkas O, Perczel A and Enriz RD
J Mol Struc-Theochem vol. 543, 203-222.
22-06-2001
Peptide and protein foldingChasse GA, Rodriguez AM, Mak ML, Deretey E, Perczel A, Sosa CP, Enriz RD and Csizmadia IG
J Mol Struc-Theochem vol. 537, 319-361.
12-03-2001
2000
Prospects in computational molecular medicine: a millennial mega-project on peptide foldingBerg 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.
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 Chass
£349,105 Leverhulme Trust
01-05-2024 - 30-09-2027
Fundamental Studies of Mineral Carbonation with Application to CO2 SequestrationDevis Di Tommaso and Gregory Chass
£384,000 EU European Commission - Other
01-10-2019 - 31-03-2023