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Featured publications followed by full list below:
Title URL Authors Source Title Publication Year
Title URL Authors Source Title Publication Year
Compositional studies of functional orthodontic archwires using prompt-gamma activation analysis at a pulsed neutron source Link Kun V. Tian, Giulia Festa, László Szentmiklósi, Boglárka Maróti J. Anal. At. Spectrom 2017
Orthodontic archwire composition and phase analyses by neutron spectroscopy Link Kun V. Tian, Giulia Festa, Francesco Basoli, Giuseppina Laganà, Antonella Scherillo Dental Materials J 2017
Simulations reveal the role of composition into the atomic-level flexibility of bioactive glass cements Link Kun Viviana Tian, Gregory A. Chass, Devis Di Tommaso PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2016
Phase separation in an ionomer glass: Insight from calorimetry and phase transitions Link Malene T. Pedersen, Kun V. Tian, Csaba Dobo-Nagy, Gregory A. Chass, G. Neville Greaves, Yuanzheng Yue JOURNAL OF NON-CRYSTALLINE SOLIDS 2015
Balancing the atomic waistline: Isodensity-based scrf radii for main-group elements and transition metals Link Jia-Yuan Tao, Wei-Hua Mu, Gregory Adam Chass, Ting-Hua Tang, De-Cai Fang INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 2013
Qualitative assessment of microstructure and Hertzian indentation failure in biocompatible glass ionomer cements Link Kun V. Tian, Peter M. Nagy, Gregory A. Chass, Pal Fejerdy, John W. Nicholson, Imre G. Csizmadia, Csaba Dobo-Nagy JOURNAL OF MATERIALS SCIENCE-MATERIALS IN MEDICINE 2012
Geometric, electronic and elastic properties of dental silver amalgam _-(Ag3Sn), _1-(Ag2Hg3), _2-(Sn8Hg) phases, comparison of experiment and theory Link Richard Andrew Davies, Shaghayegh Ardalan, Wei-Hua Mu, Kun Tian, Fariborz Farsaikiya, Brian W. Darvell, Gregory A. Chass INTERMETALLICS 2010
The fine balance between one cross-coupling and two -hydride elimination pathways: a DFT mechanistic study of Ni(π-allyl)2-catalyzed cross-coupling of alkyl halides and alkyl Grignard reagents Link Gregory A. Chass, Eric Assen B. Kantchev, De-Cai Fang CHEMICAL COMMUNICATIONS 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 Link Wei-Hua Mu, Gregory A. Chasse, De-Cai Fang ORGANOMETALLICS 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 Link Hui Wang, Imre G. Csizmadia, Istvan Marsi, Gregory A. Chasse, DeCai Fang, Bela Viskolcz JOURNAL OF CHEMICAL PHYSICS 2009
A Quantitative Scale for the Extent of Conjugation of Substituted Olefines Link Zoltan Mucsi, Gregory A. Chass, Bela Viskolcz, Imre G. Csizmadia JOURNAL OF PHYSICAL CHEMISTRY A 2009
Quantitative scale for the extent of conjugation of carbonyl groups: Carbonylicity percentage as a chemical driving force Link Zoltan Mucsi, Gregory A. Chass, Bela Viskolcz, Imre G. Csizmadia JOURNAL OF PHYSICAL CHEMISTRY A 2008
Test and modification of the van der Waals' radii employed in the default PCM model Link Wei-Hua Mu, Gregory Adam Chasse, De-Cai Fang INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 2008
A quantitative scale for the extent of conjugation of the amide bond. Amidity percentage as a chemical driving force Link Zoltan Mucsi, Alex Tsai, Milan Szori, Gregory A. Chass, Bela Viskolcz, Imre G. Csizmadia JOURNAL OF PHYSICAL CHEMISTRY A 2007
Towards the rational design of palladium-N-heterocyclic carbene catalysts by a combined experimental and computational approach Link CJ O'Brien, EAB Kantchev, GA Chass, N Hadei, AC Hopkinson, MG Organ, DH Setiadi, TH Tang, DC Fang TETRAHEDRON 2005
Ab initio conformational analysis of N- and C-terminally-protected valyl-alanine dipeptide model Link CP Chun, AA Connor, GA Chass JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 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 Link GA Chass, RS Mirasol, DH Setiadi, TH Tang, W Chin, M Mons, I Dimicoli, JP Dognon, B Viskolcz, S Lovas, B Penke, IG Csizmadia JOURNAL OF PHYSICAL CHEMISTRY A 2005
The gas-phase dipeptide analogue acetyl-phenylalanyl-amide: A model for the study of side chain/backbone interactions in proteins Link W Chin, M Mons, JP Dognon, R Mirasol, G Chass, I Dimicoli, F Piuzzi, P Butz, B Tardivel, I Compagnon, G von Helden, G Meijer JOURNAL OF PHYSICAL CHEMISTRY A 2005
Molecular orbital computations on lipids: an ab initio exploratory study on the conformations of glycerol and its fluorine congeners Link JMS Law, SN Fejer, DH Setiadi, GA Chass, B Viskolcz JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2005
First principle computational study on the full conformational space of L-proline diamides Link MA Sahai, TAK Kehoe, JCP Koo, DH Setiadi, GA Chass, B Viskolcz, B Penke, EF Pai, IG Csizmadia JOURNAL OF PHYSICAL CHEMISTRY A 2005
An ab initio conformational. study on 2,3-dihydrobilin-1,19(21H,24H)-dione, a model compound for open-chain tetrapyrroles Link CNJ Marai, GA Chass, AB Doust, GD Scholes JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2004
A Hartree-Fock, MP2 and DFT computational study of the structures and energies of b2 ions derived from deprotonated peptides.: A comparison of method and basis set used on relative product stabilities Link GA Chass, CNJ Marai, DH Setiadi, IG Csizmadia, AG Harrison JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2004
Toward a computed structure database: methodology for effective molecular orbital computations Link GA Chass JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 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 Link AR Sheraly, GA Chass, IG Csizmadia JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 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 Link TAK Kehoe, MR Peterson, GA Chass, B Viskolcz, L Stacho, IG Csizmadia JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2003
Vitamin E models.: Shortened sidechain models of _, _, _ and _ tocopherol and tocotrienol -: a density functional study Link DH Setiadi, GA Chass, LL Torday, A Varro, JG Papp JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2003
The benefits of a pre-computed amino acid structure database in quantum chemical geometry optimizations of -turns of peptides Link A Borics, GA Chass, IG Csizmadia, RF Murphy, S Lovas JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2003
Ramachandran backbone potential energy surfaces of aspartic acid and aspartate residues: implications on allosteric sites in receptor-ligand complexations Link JCP Koo, JSW Lam, GA Chass, DH Setiadi, JMS Law, JG Papp, B Penke, IG Csizmadia JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2003
Molecular orbital computations on lipids: modular numbering Link JMS Law, JCP Koo, DH Setiadi, GA Chass, B Viskolcz, IG Csizmadia JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2003
Molecular orbital analysis of the effect of D- and L-alanyl residues on the glycine chirality within the tripeptide N-Ac-Ala-Gly[_]-Ala-NH-Me.: An ab initio and DFT study Link JCC Liao, GA Chass, DH Setiadi, IG Csizmadia JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 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 Link M Yeganegi, D Pylypenko, A Hon, C Choi, Z Zsoldos, GA Chass, IG Csizmadia JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2003
Hexachlorophene and triclosan - exploratory ab initio structural analyses Link AA Connor, GA Chasse, DH Setiadi, IG Csizmadia JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2003
Exploratory study on the full conformation space of _-tocopherol and its selected congeners Link DH Setiadi, GA Chass, JCP Koo, B Penke, IG Csizmadia JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2003
Bridging the gap between pure science and the general public: comparison of the informational exchange for these extremities in scientific awareness Link TA Pecora, MC Owen, CNJ Marai, DH Setiad, GA Chass JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2003
Asparagine - ab initio structural analyses Link M Rassolian, GA Chass, DH Setiadi, IG Csizmadia JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2003
An isodesmic comparison of the C1 modified reduced pteridine ring as a folic acid model Link JH Keller, GA Chass, LG Csizmadia JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2003
An exploratory conformational analysis of D and L _-6-deoxyglucose.: An ab initio and DFT approach Link GFC Yeung, DH Setiadi, GA Chass, IG Csizmadia JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2003
An exploratory ab initio conformational analysis of selected fragments of nicotinamide adenine dinucleotide (NAD+).: Part II:: adenosine Link SK Lau, GA Chass, B Penke, IG Csizmadia JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2003
An exploratory ab initio conformational analysis of selected fragments of nicotinamide adenine dinucleotide (NAD+).: Part I:: 5-deoxyribose nicotinamide N-glycoside Link SK Lau, GA Chass, S Lovas, B Penke, IG Csizmadia JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 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 Link SU Brijbassi, MA Sahai, DH Setiadi, GA Chass, B Penke, IG Csizmadia JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 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 Link MA Sahai, MR Sahai, GA Chass, B Penke, IG Csizmadia JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2003
An ab initio exploratory study of the full conformational space of MeCO-L-threonine-NH-Me Link MA Sahai, SS Motiwala, GA Chass, EF Pai, B Penke, IG Csizmadia JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2003
A modular numbering system of selected oligopeptides for molecular computations: using pre-computed amino acid building blocks Link MA Sahai, S Lovas, GA Chass, B Penke, IG Csizmadia JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2003
A model study of the IgA hinge region: an exploratory study of selected backbone conformations of MeCO-L-Pro-L-Thr-NH-Me Link MA Sahai, DH Setiadi, GA Chass, EF Pai, B Penke, IG Csizmadia JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2003
Molecular computations on lipids: a numbering system for phospholipids and triglyceride Link JMS Law, GA Chass, LL Torday, A Varro, JG Papp JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2002
A comparative conformational analysis of selected central nervous system stimulants Link TJ Sull, GA Chass, A Varro, JG Papp JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 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 Link JCC Liao, JC Chua, GA Chass, A Perczel, A Varro, JG Papp JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2003
Vitamin E models.: Can the anti-oxidant and pro-oxidant dichotomy of _-tocopherol be related to ionic ring closing and radical ring opening redox reactions? Link DH Setiadi, GA Chass, LL Torday, A Varro, JG Papp JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2003
Multidimensional conformational analysis of the sidechain conformers of the fully extended form backbone (_L) of N-Ac-homocysteine-NHMe;: an ab initio exploratory study Link AR Sheraly, RV Chang, GA Chass JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2002
Vitamin E models. Conformational analysis and stereochemistry of tetralin, chroman, thiochroman and selenochroman Link DH Setiadi, GA Chass, LL Torday, A Varro, JG Papp CANADIAN JOURNAL OF CHEMISTRY 2002
Ab initio and DFT conformational analysis of selected flavones: 5,7-dihydroxyflavone (chrysin) and 7,8-dihydroxyflavone Link KS Lau, A Mantas, GA Chass, FH Ferretti, M Estrada, G Zamarbide, IG Csizmadia CANADIAN JOURNAL OF CHEMISTRY 2002