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Publications: Dr Gregory Chasse

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( 2024 ) . Outstanding Reviewers for Physical Chemistry Chemical Physics in 2023 . Physical Chemistry Chemical Physics vol. 26 , ( 34 ) 22313 - 22313 .
Adenusi H, Chass GA, Passerini S, Tian KV, Chen G ( 2023 ) . Lithium Batteries and the Solid Electrolyte Interphase (SEI)—Progress and Outlook . Advanced Energy Materials vol. 13 , ( 10 )
Salha MS, Yada RY, Farrar DH, Chass GA, Tian KV, Bodo E ( 2023 ) . Aluminium catalysed oligomerisation in cement-forming silicate systems . Physical Chemistry Chemical Physics vol. 25 , ( 1 ) 455 - 461 .
Salha M, Adenusi H, Dupuis JH, Bodo E, Botta B, McKenzie I, Yada RY, Farrar DH et al. ( 2023 ) . Bioactivity of the cannabigerol cannabinoid and its analogues – the role of 3-dimensional conformation . Organic & Biomolecular Chemistry vol. 21 , ( 22 ) 4683 - 4693 .
Yu J-W, Zhang C-Y, Chass GA, Zhang J-X, Mu W-H, Cao K ( 2023 ) . Pd-NHC catalysed regioselective activation of B(3,6)–H of o -carborane – a synergy between experiment and theory . Dalton Transactions vol. 52 , ( 30 ) 10609 - 10620 .
Nabi AG, Aman-ur-Rehman, Hussain A, Chass GA, Di Tommaso D ( 2022 ) . Optimal Icosahedral Copper-Based Bimetallic Clusters for the Selective Electrocatalytic CO<inf>2</inf> Conversion to One Carbon Products . Nanomaterials vol. 13 , ( 1 )
Song FV, Yang B, Di Tommaso D, Donnan RS, Chass GA, Yada RY, Farrar DH, Tian KV ( 2022 ) . Correction: Resolving nanoscopic structuring and interfacial THz dynamics in setting cements . Materials Advances vol. 3 , ( 20 ) 7673 - 7673 .
Song FV, Yang B, Di Tommaso D, Donnan RS, Chass GA, Yada RY, Farrar DH, Tian KV ( 2022 ) . Resolving nanoscopic structuring and interfacial THz dynamics in setting cements . Materials Advances
Toroz D, Song F, Uddin A, Chass GA, Di Tommaso D ( 2022 ) . A Database of Solution Additives Promoting Mg2+ Dehydration and the Onset of MgCO3 Nucleation . Crystal Growth & Design vol. 22 , ( 5 ) 3080 - 3089 .
Toroz D, Song FV, Chass GA, Di Tommaso D ( 2021 ) . New insights into the role of solution additive anions in Mg2+ dehydration: implications for mineral carbonation . CrystEngComm
Adenusi H, Chass G, Bodo E ( 2020 ) . Theoretical Insights into the Structure of the Aminotris(Methylenephosphonic Acid) (ATMP) Anion: A Possible Partner for Conducting Ionic Media . Symmetry vol. 12 , ( 6 )
Liu H, Chen W, Pan R, Shan Z, Qiao A, Drewitt JWE, Hennet L, Jahn S et al. ( 2020 ) . From Molten Calcium Aluminates through Phase Transitions to Cement Phases . Advanced Science vol. 7 , ( 2 )
Tian KV, Passaretti F, Nespoli A, Placidi E, Condò R, Andreani C, Licoccia S, Chass GA et al. ( 2019 ) . Composition—nanostructure steered performance predictions in steel wires . Nanomaterials vol. 9 , ( 8 )
Zhang X, Alvarez-Lloret P, Chass GA, Di Tommaso D ( 2019 ) . Interatomic potentials of mg ions in aqueous solutions: Structure and dehydration kinetics . European Journal of Mineralogy . Conference: GMDM 2018 vol. 31 , 275 - 287 .
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 . Physical Chemistry Chemical Physics vol. 21 , ( 45 ) 25513 - 25517 .
Vu HT, Song FV, Tian KV, Su H, Chass GA ( 2019 ) . Systematic characterisation of the structure and radical scavenging potency of Pu'Er tea ( ) polyphenol theaflavin . Organic & Biomolecular Chemistry vol. 17 , ( 46 ) 9942 - 9950 .
Fianchini M, O’Brien CJ, 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 vol. 84 , ( 17 ) 10579 - 10592 .
Mu W-H, Cheng R-J, Fang D-C, Chass GA ( 2018 ) . The pivotal role of electronics in preferred alkene over alkyne Ni–carboryne insertions and absolute regioselectivities . Dalton Transactions vol. 47 , ( 18 ) 6494 - 6498 .
Tian KV, Chass G, Di Tommaso D ( 2017 ) . Simulations reveal the role of composition into the atomic-level flexibility of bioactive glass cements . ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY . vol. 253 ,
Mu W, Fang D, Xia S, Cheng R, Chass GA ( 2016 ) . Multi‐Pathway Consequent Chemoselectivities of CpRuCl(PPh3)2/MeI‐Catalysed Norbornadiene Alkyne Cycloadditions . Chemistry - A European Journal vol. 22 , ( 43 ) 15396 - 15403 .
Tian KV, Mahmoud MZ, Cozza P, Licoccia S, Fang D-C, Di Tommaso D, Chass GA, Greaves GN ( 2016 ) . Periodic vs. molecular cluster approaches to resolving glass structure and properties: Anorthite a case study . Journal of Non-Crystalline Solids
Zhu X, Chass GA, Kwek L-C, Rogach AL, Su H ( 2015 ) . Excitonic Character in Optical Properties of Tetrahedral CdX (X = S, Se, Te) Clusters . The Journal of Physical Chemistry C vol. 119 , ( 52 ) 29171 - 29177 .
Tian T, Chass G, DI TOMMASO D ( 2015 ) . Simulations Reveal the Role of Composition into the Atomic-Level Flexibility of Bioactive Glass Ionomer Cements . Physical Chemistry Chemical Physics
Tian KV, Yang B, Yue Y, Bowron DT, Mayers J, Donnan RS, Dobó-Nagy C, Nicholson JW et al. ( 2015 ) . Atomic and vibrational origins of mechanical toughness in bioactive cement during setting . Nature Communications vol. 6 , ( 1 )
Bennett EL, Wilson T, Murphy PJ, Refson K, Hannon AC, Imberti S, Callear SK, Chass GA et al. ( 2015 ) . Structure and spectroscopy of CuH prepared via borohydride reduction . Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials vol. 71 , ( 6 ) 608 - 612 .
Mu W-H, Xia S-Y, Li J-X, Fang D-C, Wei G, 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 vol. 80 , ( 18 ) 9108 - 9117 .
Jenkins S, Xiao CX, Xu T, Yin D, Kirk SR, Chass GA ( 2015 ) . Quantum topological resolution of catalyst proficiency . International Journal of Quantum Chemistry vol. 115 , ( 14 ) 875 - 883 .
Pedersen MT, Tian KV, Dobó-Nagy C, Chass GA, Greaves GN, Yue Y ( 2015 ) . Phase separation in an ionomer glass: Insight from calorimetry and phase transitions . Journal of Non-Crystalline Solids vol. 415 , 24 - 29 .
Jenkins S, Xiao C, Xu T, Yin D, Kirk SR, Chass GA ( 2015 ) . Quantum topological resolution of catalyst proficiency . International Journal of Quantum Chemistry vol. 115 , ( 14 ) 875 - 883 .
Bennett E, Wilson T, Murphy PJ, Refson K, Hannon AC, Imberti S, Callear SK, Chass GA et al. ( 2015 ) . How the Surface Structure Determines the Properties of CuH . Inorganic Chemistry vol. 54 , ( 5 ) 2213 - 2220 .
Andreani C, Ceriotti M, Chass G, Drechsel-Grau C, Fernandez-Alonso F, Greaves N, Gidopolous N, Krzystyniak M et al. ( 2014 ) . Discussion: Nuclear Quantum Dynamics - Protons and Beyond . Journal of Physics Conference Series . vol. 571 ,
Donnan R, Tian KV, Yang B, Chass GA ( 2014 ) . The Power of VNA-Driven Quasi-Optics to Sense Group Molecular Action in Condensed Phase Systems . Conference: 2014 IEEE MTT-S International Microwave Workshop Series on RF and Wireless Technologies for Biomedical and Healthcare Applications (IMWS-Bio2014)1 - 3 .
Chen Y-M, Chass GA, 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 .
Mucsi Z, Chass GA, Ábrányi-Balogh P, Jójárt B, Fang D-C, Ramirez-Cuesta AJ, Viskolcz B, Csizmadia IG ( 2013 ) . Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory . Phys Chem Chem Phys vol. 15 , ( 47 ) 20447 - 20455 .
Lian B, Zhang L, Chass GA, 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 .
Tao J-Y, Mu W-H, Chass GA, Tang T-H, 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 .
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 . Phys Chem Chem Phys vol. 14 , ( 19 ) 6937 - 6945 .
Tian KV, Nagy PM, Chass GA, Pal F, Nicholson JW, Csizmadia IG, 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 .
Qin B, Ren CL, Ye RJ, Sun C, Chiad K, Chen XY, Li Z, Xue F et al. ( 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 .
Davies RA, Ardalan S, Mu WH, Tian K, Farsaikiya F, Darvell BW, 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 .
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 . Chem Commun (Camb) vol. 46 , ( 16 ) 2727 - 2729 .
O'Brien CJ, Tellez JL, Nixon ZS, Kang LJ, Carter AL, Kunkel SR, Przeworski KC, Chass GA ( 2009 ) . ChemInform Abstract: Recycling the Waste: The Development of a Catalytic Wittig Reaction . ChemInform vol. 41 , ( 2 ) no - no .
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 . ORGANOMETALLICS vol. 28 , ( 20 ) 5848 - 5856 .
O'Brien CJ, Tellez JL, Nixon ZS, Kang LJ, Carter AL, Kunkel SR, Przeworski KC, Chass GA ( 2009 ) . Recycling the Waste: The Development of a Catalytic Wittig Reaction . Angewandte Chemie vol. 121 , ( 37 ) 6968 - 6971 .
Organ MG, Calimsiz S, Sayah M, Hoi KH, Hadei N, Chass GA ( 2009 ) . Pd N-heterocyclic carbene catalysts: How much bigger is better? . ABSTR PAP AM CHEM S vol. 238 ,
Chass GA, Kargl F, Fang DC, 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 ,
Mucsi Z, Chass GA, 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 .
Wang H, Csizmadia IG, Marsi I, Chasse GA, Fang D, 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 )
Mucsi Z, Chass GA, Viskolcz B, Csizmadia IG ( 2009 ) . A quantitative scale for the extent of conjugation of substituted olefines . J Phys Chem A vol. 113 , ( 27 ) 7953 - 7962 .
Chass GA, O'Brien CJ, Hadei N, Kantchev EAB, Mu W-H, Fang D-C, Hopkinson AC, Csizmadia IG et al. ( 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 .
O'Brien CJ, Tellez JL, Nixon ZS, Kang LJ, Carter AL, Kunkel SR, Przeworski KC, Chass GA ( 2009 ) . Recycling the Waste: The Development of a Catalytic Wittig Reaction . ANGEW CHEM INT EDIT vol. 48 , ( 37 ) 6836 - 6839 .
Organ MG, Chass GA, Fang D, Hopkinson AC, Valente C ( 2008 ) . ChemInform Abstract: Pd—NHC (PEPPSI) Complexes: Synthetic Utility and Computational Studies into Their Reactivity . ChemInform vol. 39 , ( 49 ) no - no .
Chass GA, Csizmadia IG ( 2008 ) . Conversion of combustible municipal solid waste to methyl alcohol: an environmentally friendly technology . International Journal of Environmental Studies vol. 65 , ( 5 ) 655 - 665 .
Mucsi Z, Chass GA, Viskolcz B, 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 .
Organ MG, Chass GA, Fang DC, Hopkinson AC, Valente C ( 2008 ) . Pd-NHC (PEPPSI) complexes: Synthetic utility and computational studies into their reactivity . SYNTHESIS-STUTTGART ( 17 ) 2776 - 2797 .
Mu WH, Chasse GA, 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 .
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 . J Phys Chem A vol. 112 , ( 29 ) 6708 - 6714 .
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 . J Phys Chem B vol. 112 , ( 26 ) 7885 - 7893 .
Mucsi Z, Tsai A, Szori M, Chass GA, Viskolcz B, 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 .
O'Brien CJ, Kantchev EAB, Valente C, Hadei N, Chass GA, Lough A, Hopkinson AC, 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 vol. 37 , ( 43 ) no - no .
O'Brien CJ, Kantchev EAB, Valente C, Hadei N, Chass GA, Lough A, Hopkinson AC, 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 .
O'Brien CJ, Kantchev EAB, Valente C, Hadei N, Chass GA, Lough A, Hopkinson AC, Organ MG 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) . Chemistry - A European Journal vol. 12 , ( 18 ) 4711 - 4711 .
O'Brien CJ, Kantchev EAB, Chass GA, Hadei N, Hopkinson AC, Organ MG, Setiadi DH, Tang TH et al. ( 2005 ) . Towards the rational design of palladium-N-heterocyclic carbene catalysts by a combined experimental and computational approach . TETRAHEDRON vol. 61 , ( 41 ) 9723 - 9735 .
Chun CP, Connor AA, 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 .
Hadei N, Kantchev EAB, O'Brien CJ, Chass G, Hunter HH, Penner G, Hopkinson AC, Organ MG ( 2005 ) . Rational catalyst design and its application in sp(3)-sp(3) couplings . ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY . vol. 230 , U3198 - U3198 .
Chasse G, Hopkinson AC, Kantchev EAB, O'Brien CJ, Organ MG, Setiadi DH ( 2005 ) . Towards a computed structure database: Modular and systematic approach to develop effective Pd-N-heterocyclic carbene catalysts for cross-coupling reactions . ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY . vol. 230 , U3238 - U3238 .
Chass GA, Mirasol RS, Setiadi DH, Tang T-H, Chin W, Mons M, Dimicoli I, Dognon J-P 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 . J Phys Chem A vol. 109 , ( 24 ) 5289 - 5302 .
Chin W, Mons M, Dognon J-P, Mirasol R, Chass G, Dimicoli I, Piuzzi F, Butz P et al. ( 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 .
Law JMS, Fejer SN, Setiadi DH, Chass GA, 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 .
Sahai MA, Kehoe TAK, Koo JCP, Setiadi DH, Chass GA, Viskolcz B, Penke B, Pai EF et al. ( 2005 ) . First principle computational study on the full conformational space of L-proline diamides . J Phys Chem A vol. 109 , ( 11 ) 2660 - 2679 .
Law JMS, Setiadi DH, Chass GA, Csizmadia IG, 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 .
Marai CNJ, Chass GA, Doust AB, 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 .
Chass GA, Marai CNJ, Setiadi DH, Csizmadia IG, 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 .
Sahai MA, Setiadi DH, Chass GA, Pai EF, Penke B, 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 . JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM . vol. 666 , 311 - 319 .
Sahai MA, Lovas S, Chass GA, Penke B, Csizmadia IG ( 2003 ) . A modular numbering system of selected oligopeptides for molecular computations: using pre-computed amino acid building blocks . JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM . vol. 666 , 169 - 218 .
Sahai MA, Motiwala SS, Chass GA, Pai EF, Penke B, Csizmadia IG ( 2003 ) . An ab initio exploratory study of the full conformational space of MeCO-L-threonine-NH-Me . JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM . vol. 666 , 251 - 267 .
Sahai MA, Sahai MR, Chass GA, Penke B, 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 . JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM . vol. 666 , 327 - 336 .
Brijbassi SU, Sahai MA, Setiadi DH, Chass GA, Penke B, 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 . JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM . vol. 666 , 291 - 301 .
Lau SK, Chass GA, Lovas S, Penke B, Csizmadia IG ( 2003 ) . An exploratory ab initio conformational analysis of selected fragments of nicotinamide adenine dinucleotide (NAD(+)). Part I: 5-deoxyribose nicotinamide N-glycoside . JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM . vol. 666 , 415 - 429 .
Lau SK, Chass GA, Penke B, Csizmadia IG ( 2003 ) . An exploratory ab initio conformational analysis of selected fragments of nicotinamide adenine dinucleotide (NAD(+)). Part II: adenosine . JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM . vol. 666 , 431 - 437 .
Yeung GFC, Setiadi DH, Chass GA, Csizmadia IG ( 2003 ) . An exploratory conformational analysis of D and L beta-6-deoxyglucose. An ab initio and DFT approach . JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM . vol. 666 , 393 - 396 .
Keller JH, Chass GA, Csizmadia LG ( 2003 ) . An isodesmic comparison of the C-1 modified reduced pteridine ring as a folic acid model . JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM . vol. 666 , 409 - 414 .
Rassolian M, Chass GA, Setiadi DH, Csizmadia IG ( 2003 ) . Asparagine - ab initio structural analyses . JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM . vol. 666 , 273 - 278 .
Pecora TA, Owen MC, Marai CNJ, Setiad DH, Chass GA ( 2003 ) . Bridging the gap between pure science and the general public: comparison of the informational exchange for these extremities in scientific awareness . JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM . vol. 666 , 699 - 706 .
Setiadi DH, Chass GA, Koo JCP, Penke B, Csizmadia IG ( 2003 ) . Exploratory study on the full conformation space of alpha-tocopherol and its selected congeners . JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM . vol. 666 , 439 - 443 .
Connor AA, Chasse GA, Setiadi DH, Csizmadia IG ( 2003 ) . Hexachlorophene and triclosan - exploratory ab initio structural analyses . JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM . vol. 666 , 581 - 586 .
Yeganegi M, Pylypenko D, Hon A, Choi C, Zsoldos Z, Chass GA, 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 . JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM . vol. 666 , 99 - 107 .
Liao JCC, Chass GA, Setiadi DH, 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 . JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM . vol. 666 , 321 - 326 .
Law JMS, Koo JCP, Setiadi DH, Chass GA, Viskolcz B, Csizmadia IG ( 2003 ) . Molecular orbital computations on lipids: modular numbering . JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM . vol. 666 , 445 - 449 .
Koo JCP, Lam JSW, Chass GA, Setiadi DH, Law JMS, Papp JG, Penke B, Csizmadia IG ( 2003 ) . Ramachandran backbone potential energy surfaces of aspartic acid and aspartate residues: implications on allosteric sites in receptor-ligand complexations . JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM . vol. 666 , 279 - 284 .
Borics A, Chass GA, Csizmadia IG, Murphy RF, Lovas S ( 2003 ) . The benefits of a pre-computed amino acid structure database in quantum chemical geometry optimizations of beta-turns of peptides . JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM . vol. 666 , 355 - 359 .
Kehoe TAK, Peterson MR, Chass GA, Viskolcz B, Stacho L, 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 . JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM . vol. 666 , 79 - 87 .
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 . JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM . vol. 666 , 243 - 249 .
Chass GA ( 2003 ) . Toward a computed structure database: methodology for effective molecular orbital computations . Computational and Theoretical Chemistry . vol. 666 , 61 - 67 .
Setiadi DH, Chass GA, Torday LL, Varro A, 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 .
Bagyi I, Balogh B, Czajlik A, Elias O, Gaspari Z, Gergely V, Hudaky I, Hudaky P 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 .
Sull TJ, Chass GA, Varro A, Papp JG ( 2003 ) . A comparative conformational analysis of selected central nervous system stimulants . J MOL STRUC-THEOCHEM vol. 623 , 51 - 62 .
Liao JCC, Chua JC, Chass GA, Perczel A, Varro A, 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 .
Koo JCP, Lam JSW, Chass GA, Torday LL, Varro A, 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 .
Setiadi DH, Chass GA, Torday LL, Varro A, 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 .
Koo JCP, Lam JSW, Salpietro SJ, Chass GA, Enriz RD, Torday LL, Varro A, 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 .
Law JMS, Chass GA, Torday LL, Varro A, Papp JG ( 2002 ) . Molecular computations on lipids: a numbering system for phospholipids and triglyceride . J MOL STRUC-THEOCHEM vol. 619 , 1 - 20 .
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 . J MOL STRUC-THEOCHEM vol. 619 , 21 - 35 .
Pisterzi LF, Almeida DRP, Chass GA, Torday LL, Papp JG, Varro A, 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 .
Almeida DRP, Pisterzi LF, Chass GA, Torday LL, Varro A, Papp JG, 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 .
Chass GA, Marai CNJ, Harrison AG, 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 .
Setiadi DH, Chass GA, Torday LL, Varro A, 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 .
Chass GA, Sahai MA, Law JMS, Lovas S, Farkas O, Perczel A, Rivail JL, 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 .
Koo JCP, Chass GA, Perczel A, Farkas O, Varro A, Torday LL, Papp JG, 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 .
Chass GA, Lovas S, Murphy RF, 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 .
Setiadi DH, Chass GA, Torday LL, Varro A, Papp JG, 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 .
Koo JCP, Chass GA, Perczel A, Farkas O, Torday LL, Varro A, Papp JG, 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 .
Mehdizadeh A, Chass GA, Farkas O, Perczel A, Torday LL, Varro A, 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 .
Lau KS, Mantas A, Chass GA, Ferretti FH, Estrada M, Zamarbide G, 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 .
Mora MA, Raya A, Mora‐Ramirez MA ( 2002 ) . Ab initio quantum mechanical characterization of platinum, palladium, and nickel complexes of L‐ascorbic acid . International Journal of Quantum Chemistry vol. 90 , ( 2 ) 882 - 887 .
McKague AB, Lough AJ, Chasse GA ( 2002 ) . Chemical structure of the chlorination product of tribromoethylene . J MOL STRUC-THEOCHEM vol. 583 , 145 - 151 .
Chasse GA, Mak ML, Deretey E, Farkas I, Torday LL, Papp JG, Sarma DSR, Agarwal A et al. ( 2001 ) . An ab initio computational study on selected lycopene isomers . J MOL STRUC-THEOCHEM vol. 571 , 27 - 37 .
Chasse GA, Chasse KP, Kucsman A, Torday LL, Papp JG ( 2001 ) . Conformational potential energy surfaces of a Lycopene model . J MOL STRUC-THEOCHEM vol. 571 , 7 - 26 .
Villagra SE, Santillan MB, Rodriguez AM, Chasse GA, Freile ML, Zacchino S, Matyus P, 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 .
Bombasaro JA, Suvire FD, Chasse GA, Zamarbide GN, 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 .
Yeung JCY, Chasse GA, Frondozo EJ, Torday LL, 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 .
Tarditi AM, Klipfel MW, Rodriguez AM, Suvire FD, Chasse GA, Farkas O, Perczel A, 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 .
Masman MF, Amaya MG, Rodriguez AM, Suvire FD, Chasse GA, Farkas O, Perczel A, 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 .
Chasse GA, Rodriguez AM, Mak ML, Deretey E, Perczel A, Sosa CP, Enriz RD, Csizmadia IG ( 2001 ) . Peptide and protein folding . J MOL STRUC-THEOCHEM vol. 537 , 319 - 361 .
Berg MA, Chasse GA, Deretey E, Fuzery AK, Fung BM, Fung DYK, Henry-Riyad H, Lin AC et al. ( 2000 ) . Prospects in computational molecular medicine: a millennial mega-project on peptide folding . J MOL STRUC-THEOCHEM vol. 500 , 5 - 58 .
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