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Publications:  Dr Gregory Chasse

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 Trans vol. 47, (18) 6494-6498.
10.1039/c8dt01154k
Mu W-H, Fang D-C, Xia S-Y, Cheng R-J, Chass GA(2016). Multi-Pathway Consequent Chemoselectivities of CpRuCl(PPh3 )2 /MeI-Catalysed Norbornadiene Alkyne Cycloadditions. Chemistry vol. 22, (43) 15396-15403.
10.1002/chem.201603173
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
10.1016/j.jnoncrysol.2016.06.027
Zhu X, Chass GA, Kwek LC, Rogach AL, Su H(2015). Excitonic Character in Optical Properties of Tetrahedral CdX (X = S, Se, Te) Clusters. Journal of Physical Chemistry C vol. 119, (52) 29171-29177.
10.1021/acs.jpcc.5b09751
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 Crystallogr B Struct Sci Cryst Eng Mater vol. 71, (Pt 6) 608-612.
10.1107/S2052520615015176
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
10.1039/C5CP05650K
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. Nat Commun vol. 6,
10.1038/ncomms9631
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. J Org Chem vol. 80, (18) 9108-9117.
10.1021/acs.joc.5b01464
Pedersen MT, Tian KV, Dobó-Nagy C, Chass GA, Neville Greaves G, Yue Y(2015). Phase separation in an ionomer glass: Insight from calorimetry and phase transitions. Journal of Non-Crystalline Solids vol. 415, 24-29.
10.1016/j.jnoncrysol.2015.02.012
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. Inorg Chem vol. 54, (5) 2213-2220.
10.1021/ic5027009
Jenkins S, Xiao C-X, Xu T, Yin D, Kirk SR, Chass GA(2015). Quantum topological resolution of catalyst proficiency. International Journal of Quantum Chemistry
10.1002/qua.24922
Donnan R, Tian KV, Yang B, Chass GA (2015). The power of VNA-driven quasi-optics to sense group molecular action in condensed phase systems. Conference Proceedings - 2014 IEEE MTT-S International Microwave Workshop Series on: RF and Wireless Technologies for Biomedical and Healthcare Applications, IMWS-Bio 2014.
10.1109/IMWS-BIO.2014.7032416
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.
10.1039/c3cp54079k
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,
10.1088/1742-6596/571/1/012004
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.
10.1039/c3cp50868d
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.
10.1021/jo4010712
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.
10.1002/qua.24065
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.
10.1039/c2cp40067g
Tian KV, Nagy PM, Chass GA, Fejerdy P, Nicholson JW, Csizmadia IG, Dobo-Nagy C(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.
10.1007/s10856-012-4553-2
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.
10.1021/ja1035804
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.
10.1016/j.intermet.2009.12.004
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.
10.1039/b922326f
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.
10.1021/om900242g
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.
10.1021/jp903760p
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)
10.1063/1.3173810
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.
10.1021/jp805325a
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.
10.1002/chem.200900042
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.
10.1002/anie.200902525
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.
10.1080/00207230802217095
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.
10.1021/jp8048586
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.
10.1055/s-2008-1067225
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.
10.1002/qua.21674
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.
10.1021/jp801348w
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.
10.1021/jp8023292
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.
10.1021/jp0759325
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.
10.1002/chem.200600251
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.
10.1016/j.tet.2005.07.101
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.
10.1016/j.theochem.2005.02.064
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.
10.1021/jp040720i
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.
10.1021/jp048037j
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.
10.1016/j.theochem.2004.11.049
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.
10.1021/jp040594i
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.
10.1021/jp040546y
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.
10.1016/j.theochem.2004.04.040
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.
10.1016/j.theochem.2003.12.040
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.
10.1016/j.theochem.2003.08.036
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.
10.1016/j.theochem.2003.08.028
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.
10.1016/j.theochem.2003.08.031
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.
10.1016/j.theochem.2003.08.041
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.
10.1016/j.theochem.2003.08.034
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.
10.1016/j.theochem.2003.08.117
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.
10.1016/j.theochem.2003.08.118
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.
10.1016/j.theochem.2003.08.039
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.
10.1016/j.theochem.2003.08.045
Rassolian M, Chass GA, Setiadi DH, Csizmadia IG (2003). Asparagine - ab initio structural analyses. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. vol. 666, 273-278.
10.1016/j.theochem.2003.08.032
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.
10.1016/j.theochem.2003.08.097
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.
10.1016/j.theochem.2003.08.051
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.
10.1016/j.theochem.2003.08.081
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.
10.1016/j.theochem.2003.08.018
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.
10.1016/j.theochem.2003.08.038
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.
10.1016/j.theochem.2003.08.053
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.
10.1016/j.theochem.2003.08.055
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.
10.1016/j.theochem.2003.08.046
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.
10.1016/j.theochem.2003.08.015
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.
10.1016/j.theochem.2003.08.030
Chass GA (2003). Toward a computed structure database: Methodology for effective molecular orbital computations. Journal of Molecular Structure: THEOCHEM. vol. 666-667, 61-67.
10.1016/j.theochem.2003.08.014
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.
10.1016/S0166-1280(02)00597-3
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.
10.1016/S0166-1280(03)00009-5
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.
10.1016/S0166-1280(02)00661-9
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.
10.1016/S0166-1280(02)00497-9
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.
10.1016/S0166-1280(02)00639-5
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.
10.1016/S0166-1280(02)00604-8
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.
10.1016/S0166-1280(02)00579-1
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.
10.1016/S0166-1280(01)00765-5
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.
10.1016/S0166-1280(02)00310-X
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.
10.1016/S0009-2614(02)01488-4
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.
10.1021/jp021253c
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.
10.1021/jp0208891
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.
10.1016/S0166-1280(02)00299-3
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.
10.1002/qua.947
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.
10.1140/epjd/e2002-00148-5
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.
10.1140/epjd/e2002-00155-6
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.
10.1140/epjd/e2002-00163-6
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.
10.1021/jp014514b
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.
10.1016/S0166-1280(02)00172-0
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.
10.1139/V02-113
McKague AB, Lough AJ, Chasse GA(2002). Chemical structure of the chlorination product of tribromoethylene. J MOL STRUC-THEOCHEM vol. 583, 145-151.
10.1016/S0166-1280(01)00807-7
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.
10.1016/S0166-1280(01)00424-9
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.
10.1016/S0166-1280(01)00413-4
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.
10.1016/S0166-1280(01)00354-2
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.
10.1016/S0166-1280(01)00351-7
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.
10.1016/S0166-1280(01)00441-9
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.
10.1016/S0166-1280(01)00352-9
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.
10.1016/S0166-1280(01)00353-0
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.
10.1016/S0166-1280(00)00687-4
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.
10.1016/S0166-1280(00)00448-6
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