Imre Gyula Csizmadia, Ph.D - Publications

Affiliations: 
Chemistry University of Toronto, Toronto, ON, Canada 
Area:
Computational chemistry

275 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2015 Fiser B, Jójárt B, Sz?ri M, Lendvay G, Csizmadia IG, Viskolcz B. Glutathione as a prebiotic answer to α-peptide based life. The Journal of Physical Chemistry. B. 119: 3940-7. PMID 25700230 DOI: 10.1021/Jp511582M  1
2015 Szórád JJ, Faragó EP, Rágyanszki A, Cimino FA, Fiser B, Owen MC, Jójárt B, Morgado CA, Szori M, Jensen SJK, Csizmadia IG, Viskolcz B. Conformation change of opiorphin derivates. A theoretical study of the radical initiated epimerization of opiorphin Chemical Physics Letters. 626: 29-38. DOI: 10.1016/J.Cplett.2015.03.008  1
2015 Rágyanszki A, Gerlei KZ, Surányi A, Kelemen A, Knak Jensen SJ, Csizmadia IG, Viskolcz B. Big data reduction by fitting mathematical functions: A search for appropriate functions to fit Ramachandran surfaces Chemical Physics Letters. 625: 91-97. DOI: 10.1016/J.Cplett.2015.02.031  1
2015 Fiser B, Mucsi Z, Gómez-Bengoa E, Viskolcz B, Jensen SJK, Csizmadia IG. Radicalicity: A scale to compare reactivities of radicals Chemical Physics Letters. 618: 99-101. DOI: 10.1016/J.Cplett.2014.11.001  1
2014 Sheykhkarimli D, Choo KL, Owen M, Fiser B, Jójárt B, Csizmadia IG, Viskolcz B. Molecular ageing: free radical initiated epimerization of thymopentin--a case study. The Journal of Chemical Physics. 140: 205102. PMID 24880333 DOI: 10.1063/1.4871684  1
2014 Lam AT, Faragó EP, Owen MC, Fiser B, Jójárt B, Jensen SJ, Csizmadia IG, Viskolcz B. The effect of oxidative stress on the bursopentin peptide structure: a theoretical study. Physical Chemistry Chemical Physics : Pccp. 16: 9602-9. PMID 24730022 DOI: 10.1039/C3Cp54799J  1
2014 Ábrányi-Balogh P, Mucsi Z, Csizmadia IG, Dancsó A, Keglevich G, Milen M. Heteroatom effect on potential energy topology. A novel reaction mechanism of stereospecific Staudinger synthesis Tetrahedron. 70: 9682-9694. DOI: 10.1016/J.Tet.2014.10.059  1
2014 Rágyanszki A, Surányi A, Csizmadia IG, Kelemen A, Knak Jensen SJ, Uysal SY, Viskolcz B. Fourier type potential energy function for conformational change of selected organic functional groups Chemical Physics Letters. 599: 169-174. DOI: 10.1016/J.Cplett.2014.03.029  1
2014 Galant NJ, Song HC, Jákli I, Viskolcz B, Csizmadia IG, Knak Jensen SJ, Perczel A. A theoretical study of the stability of disulfide bridges in various β-sheet structures of protein segment models Chemical Physics Letters. 593: 48-54. DOI: 10.1016/J.Cplett.2013.12.065  1
2014 Gerlei KZ, Élo L, Fiser B, Owen MC, Jákli I, Knak Jensen SJ, Csizmadia IG, Perczel A, Viskolcz B. Impairment of a model peptide by oxidative stress: Thermodynamic stabilities of asparagine diamide Cα-radical foldamers Chemical Physics Letters. 593: 104-108. DOI: 10.1016/J.Cplett.2013.12.037  1
2014 Jákli I, Perczel A, Viskolcz B, Csizmadia IG. Quantum chemical calculations on small protein models Protein Modelling. 5-50. DOI: 10.1007/978-3-319-09976-7_2  1
2013 Fiser B, Jójárt B, Csizmadia IG, Viskolcz B. Glutathione--hydroxyl radical interaction: a theoretical study on radical recognition process. Plos One. 8: e73652. PMID 24040010 DOI: 10.1371/Journal.Pone.0073652  1
2013 Gerlei KZ, Jákli I, Sz?ri M, Jensen SJ, Viskolcz B, Csizmadia IG, Perczel A. Atropisomerism of the Asn α radicals revealed by Ramachandran surface topology. The Journal of Physical Chemistry. B. 117: 12402-9. PMID 24015919 DOI: 10.1021/Jp4070906  1
2013 Mucsi Z, Chass GA, Ábrányi-Balogh P, Jójárt B, Fang DC, Ramirez-Cuesta AJ, Viskolcz B, Csizmadia IG. Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory. Physical Chemistry Chemical Physics : Pccp. 15: 20447-55. PMID 23760063 DOI: 10.1039/C3Cp50868D  1
2013 Fiser B, Mucsi Z, Viskolcz B, Knak Jensen SJ, Csizmadia IG. Controlled antioxidative steps of the cell. the concept of chalcogenicity Chemical Physics Letters. 590: 83-86. DOI: 10.1016/J.Cplett.2013.10.033  1
2013 Jákli I, Csizmadia IG, Fejer SN, Farkas O, Viskolcz B, Knak Jensen SJ, Perczel A. Helix compactness and stability: Electron structure calculations of conformer dependent thermodynamic functions Chemical Physics Letters. 563: 80-87. DOI: 10.1016/J.Cplett.2013.01.060  1
2012 Mucsi Z, Porcs-Makkay M, Simig G, Csizmadia IG, Volk B. Application of the systems chemistry approach on the ammonolysis of 1-ethoxycarbonyl- and 1-phenoxycarbonyl-3-(2-thienyl)oxindoles. A method to predict reactivity. The Journal of Organic Chemistry. 77: 7282-90. PMID 22901033 DOI: 10.1021/Jo300715D  1
2012 Tian KV, Nagy PM, Chass GA, Fejerdy P, Nicholson JW, Csizmadia IG, Dobó-Nagy C. Qualitative assessment of microstructure and Hertzian indentation failure in biocompatible glass ionomer cements. Journal of Materials Science. Materials in Medicine. 23: 677-85. PMID 22286280 DOI: 10.1007/S10856-012-4553-2  1
2012 Owen MC, Szori M, Csizmadia IG, Viskolcz B. Conformation-dependent ˙OH/H2O2 hydrogen abstraction reaction cycles of Gly and Ala residues: a comparative theoretical study. The Journal of Physical Chemistry. B. 116: 1143-54. PMID 22168541 DOI: 10.1021/Jp2089559  1
2012 Pohl G, Jákli I, Csizmadia IG, Papp D, Matías GF, Perczel A. The role of entropy in initializing the aggregation of peptides: a first principle study on oligopeptide oligomerization. Physical Chemistry Chemical Physics : Pccp. 14: 1507-16. PMID 22159787 DOI: 10.1039/C2Cp22821A  1
2012 Pohl G, Beke-Somfai T, Csizmadia IG, Perczel A. Exploiting diverse stereochemistry of β-amino acids: toward a rational design of sheet-forming β-peptide systems. Amino Acids. 43: 735-49. PMID 22057667 DOI: 10.1007/S00726-011-1124-7  1
2012 Owen MC, Tóth L, Jojárt B, Komáromi I, Csizmadia IG, Viskolcz B. The effect of newly developed OPLS-AA alanyl radical parameters on peptide secondary structure Journal of Chemical Theory and Computation. 8: 2569-2580. DOI: 10.1021/ct300059f  1
2012 Jákli I, Knak Jensen SJ, Csizmadia IG, Perczel A. Variation of conformational properties at a glance. True graphical visualization of the Ramachandran surface topology as a periodic potential energy surface Chemical Physics Letters. 547: 82-88. DOI: 10.1016/J.Cplett.2012.08.002  1
2012 Galant NJ, Lee DR, Fiser B, Wang H, Dawson SSH, Ding VZY, Setiadi DH, Mucsi Z, Viskolcz B, Knak Jensen SJ, Csizmadia IG. Disulfidicity: A scale to characterize the disulfide bond strength via the hydrogenation thermodynamics Chemical Physics Letters. 539: 11-14. DOI: 10.1016/J.Cplett.2012.05.017  1
2012 Owen MC, Szöri M, Jojárt B, Viskolcz B, Csizmadia IG. Conformational and thermodynamic analysis of the COXIB scaffold using quantum chemical calculations International Journal of Quantum Chemistry. 112: 922-936. DOI: 10.1002/Qua.23049  1
2011 Fiser B, Szori M, Jójárt B, Izsák R, Csizmadia IG, Viskolcz B. Antioxidant potential of glutathione: a theoretical study. The Journal of Physical Chemistry. B. 115: 11269-77. PMID 21853966 DOI: 10.1021/Jp2049525  1
2011 Owen MC, Viskolcz B, Csizmadia IG. Quantum chemical analysis of the unfolding of a penta-glycyl 3(10)-helix initiated by HO(●), HO2(●), and O2(-●). The Journal of Chemical Physics. 135: 035101. PMID 21787023 DOI: 10.1063/1.3608168  1
2011 Owen MC, Viskolcz B, Csizmadia IG. Quantum chemical analysis of the unfolding of a penta-alanyl 3(10)-helix initiated by HO(•), HO2(•) and O2(-•). The Journal of Physical Chemistry. B. 115: 8014-23. PMID 21598923 DOI: 10.1021/Jp202345P  1
2011 Szori M, Jójárt B, Izsák R, Szori K, Csizmadia IG, Viskolcz B. Chemical evolution of biomolecule building blocks. Can thermodynamics explain the accumulation of glycine in the prebiotic ocean? Physical Chemistry Chemical Physics : Pccp. 13: 7449-58. PMID 21431107 DOI: 10.1039/C0Cp02687E  1
2011 Jójárt B, Szori M, Izsák R, Marsi I, László A, Csizmadia IG, Viskolcz B. The effect of a Pro²⁸Thr point mutation on the local structure and stability of human galactokinase enzyme-a theoretical study. Journal of Molecular Modeling. 17: 2639-49. PMID 21264483 DOI: 10.1007/S00894-011-0958-Y  1
2011 Lee DR, Galant NJ, Lee DM, Dawson SSH, Ding VZY, Setiadi DH, Viskolcz B, Csizmadia IG. Theoretical investigation of the conformational intricacies and thermodynamic functions of noradrenaline Canadian Journal of Chemistry. 89: 1010-1020. DOI: 10.1139/V11-076  1
2011 Ding VZY, Dawson SSH, Lau LWY, Lee DR, Galant NJ, Setiadi DH, Jójárt B, Szöri M, Mucsi Z, Viskolcz B, Knak Jensen SJ, Csizmadia IG. A computational study of glutathione and its fragments: N-acetylcisteinylglycine and γ-glutamylmethylamide Chemical Physics Letters. 507: 168-173. DOI: 10.1016/J.Cplett.2011.03.067  1
2010 Pohl G, Beke T, Csizmadia IG, Perczel A. Extended apolar beta-peptide foldamers: the role of axis chirality on beta-peptide sheet stability. The Journal of Physical Chemistry. B. 114: 9338-48. PMID 20666395 DOI: 10.1021/Jp100955U  1
2010 Viskolcz B, Csizmadia IG, Jensen SJK, Perczel A. Polymerization dependence of the entropy of homo-oligomer peptides Chemical Physics Letters. 501: 30-32. DOI: 10.1016/J.Cplett.2010.10.064  1
2010 Poirier RA, Csizmadia IG. General and theoretical aspects of organic compounds containing selenium or tellurium Organic Selenium and Tellurium Compounds (1986). 1: 21-62. DOI: 10.1002/9780470771761.ch2  1
2010 Csizmadia IG, Peterson MR, Kozmutza C, Robb MA. Recent advances in the theoretical treatment of acid derivatives Supplement B: the Chemistry of Acid Derivatives: Part 1. 1: 1-58. DOI: 10.1002/9780470771587.ch1  1
2010 Csizmadia IG. General and theoretical aspects of the thiol group The Chemistry of the Thiol Group. 1-109. DOI: 10.1002/9780470771310.ch1  1
2009 Galant NJ, Wang H, Lee DR, Mucsi Z, Setiadi DH, Viskolcz B, Csizmadia IG. Thermodynamic role of glutathione oxidation by peroxide and peroxybicarbonate in the prevention of Alzheimer's disease and cancer. The Journal of Physical Chemistry. A. 113: 9138-49. PMID 19719295 DOI: 10.1021/Jp809116N  1
2009 Szori M, Csizmadia IG, Fittschen C, Viskolcz B. Theoretical study on reactions of HO2 radical with photodissociation products of Cl2SO (ClSO and SO). The Journal of Physical Chemistry. A. 113: 9981-7. PMID 19694477 DOI: 10.1021/Jp901183K  1
2009 Masman MF, Eisel UL, Csizmadia IG, Penke B, Enriz RD, Marrink SJ, Luiten PG. In silico study of full-length amyloid beta 1-42 tri- and penta-oligomers in solution. The Journal of Physical Chemistry. B. 113: 11710-9. PMID 19645414 DOI: 10.1021/Jp901057W  1
2009 Wang H, Csizmadia IG, Marsi I, Chasse GA, Fang D, Viskolcz B. 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. The Journal of Chemical Physics. 131: 035105. PMID 19624237 DOI: 10.1063/1.3173810  1
2009 Mucsi Z, Chass GA, Csizmadia IG. Systemic energy management by strategically located functional components within molecular frameworks, determined by systems chemistry. The Journal of Physical Chemistry. B. 113: 10308-14. PMID 19572662 DOI: 10.1021/Jp903760P  1
2009 Mucsi Z, Chass GA, Viskolcz B, Csizmadia IG. A quantitative scale for the extent of conjugation of substituted olefines. The Journal of Physical Chemistry. A. 113: 7953-62. PMID 19505107 DOI: 10.1021/Jp805325A  1
2009 Chass GA, O'Brien CJ, Hadei N, Kantchev EA, Mu WH, Fang DC, Hopkinson AC, Csizmadia IG, Organ MG. Density functional theory investigation of the alkyl-alkyl Negishi cross-coupling reaction catalyzed by N-heterocyclic carbene (NHC)-Pd complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 4281-8. PMID 19288489 DOI: 10.1002/Chem.200900042  1
2009 Lee DR, Galant NJ, Wang H, Mucsi Z, Setiadi DH, Viskolcz B, Csizmadia IG. Thermodynamic functions of molecular conformations of (2-fluoro-2-phenyl-1-ethyl)ammonium ion and (2-hydroxy-2-phenyl-1-ethyl)ammonium ion as models for protonated noradrenaline and adrenaline: first-principles computational study of conformations and thermodynamic functions for the noradrenaline and adrenaline models. The Journal of Physical Chemistry. A. 113: 2507-15. PMID 19239211 DOI: 10.1021/Jp807353N  1
2009 Vega Hissi EG, Martínez JCG, Zamarbide GN, Estrada MR, Knak Jensen SJ, Tomás-Vert F, Csizmadia IG. A full conformational space analysis of bilirubin Journal of Molecular Structure: Theochem. 911: 24-29. DOI: 10.1016/J.Theochem.2009.06.039  1
2008 Mucsi Z, Chass GA, Viskolcz B, Csizmadia IG. Quantitative scale for the extent of conjugation of carbonyl groups: "carbonylicity" percentage as a chemical driving force. The Journal of Physical Chemistry. A. 112: 9153-65. PMID 18763749 DOI: 10.1021/Jp8048586  1
2008 Mucsi Z, Chass GA, Csizmadia IG. Amidicity change as a significant driving force and thermodynamic selection rule of transamidation reactions. A synergy between experiment and theory. The Journal of Physical Chemistry. B. 112: 7885-93. PMID 18533695 DOI: 10.1021/Jp8023292  1
2008 Mucsi Z, Csizmadia IG. Aromaticity and antiaromaticity of four-membered P-heterocycles Current Organic Chemistry. 12: 83-96. DOI: 10.2174/138527208783330064  1
2008 Chass GA, Csizmadia IG. Conversion of combustible municipal solid waste to methyl alcohol: An environmentally friendly technology International Journal of Environmental Studies. 65: 655-665. DOI: 10.1080/00207230802217095  1
2008 Mucsi Z, Hermecz I, Viskolcz B, Csizmadia IG, Keglevich G. The influence of exocyclic phosphorous substituents on the intrinsic stability of four-membered heterophosphetes: a theoretical study Tetrahedron. 64: 1868-1878. DOI: 10.1016/J.Tet.2007.11.094  1
2008 Andrada MF, Martínez JCG, Szori M, Zamarbide GN, Vert FT, Viskolcz B, Estrada MR, Csizmadia IG. Thermodynamics of competing oxidation reactions of allyl methyl disulfide by hydrogen peroxide: a first principle molecular computational study on the conformations of allyl methyl disulfide and its oxidized products Journal of Physical Organic Chemistry. 21: 1048-1058. DOI: 10.1002/Poc.1398  1
2008 Garro Martinez JC, Andrada MF, Estrada MR, Castro EA, Zamarbide GN, Mucsi Z, Csizmadia IG. An exploratory study to investigate possible simple descriptors in order to predict relative activity of antiepileptic enaminones Journal of Physical Organic Chemistry. 21: 409-418. DOI: 10.1002/Poc.1365  1
2007 Mucsi Z, Tsai A, Szori M, Chass GA, Viskolcz B, Csizmadia IG. A quantitative scale for the extent of conjugation of the amide bond. Amidity percentage as a chemical driving force. The Journal of Physical Chemistry. A. 111: 13245-54. PMID 18041826 DOI: 10.1021/Jp0759325  1
2007 Sahai MA, Viskolcz B, Pai EF, Csizmadia IG. Quantifying the intrinsic effects of two point mutation models of pro-pro-pro triamino acid diamide. A first-principle computational study. The Journal of Physical Chemistry. B. 111: 13135-42. PMID 17949073 DOI: 10.1021/jp074046r  1
2007 Sahai MA, Viskolcz B, Pai EF, Csizmadia IG. Quantifying the intrinsic effects of two point mutation models of proline-proline diamino acid diamide: a first-principle computational study. The Journal of Physical Chemistry. B. 111: 11592-602. PMID 17824687 DOI: 10.1021/Jp073471H  1
2007 Sahai MA, Szöri M, Viskolcz B, Pai EF, Csizmadia IG. Transition state infrared spectra for the trans-->cis isomerization of a simple peptide model. The Journal of Physical Chemistry. A. 111: 8384-9. PMID 17685601 DOI: 10.1021/Jp074991F  1
2007 Szori M, Abou-Abdo T, Fittschen C, Csizmadia IG, Viskolcz B. Allylic hydrogen abstraction II. H-abstraction from 1,4 type polyalkenes as a model for free radical trapping by polyunsaturated fatty acids (PUFAs). Physical Chemistry Chemical Physics : Pccp. 9: 1931-40. PMID 17431521 DOI: 10.1039/B613048H  1
2007 Mucsi Z, Viskolcz B, Csizmadia IG. A quantitative scale for the degree of aromaticity and antiaromaticity: a comparison of theoretical and experimental enthalpies of hydrogenation. The Journal of Physical Chemistry. A. 111: 1123-32. PMID 17286363 DOI: 10.1021/Jp0657686  1
2007 Viskolcz B, Fejer SN, Knak Jensen SJ, Perczel A, Csizmadia IG. Information accumulation in helical oligopeptide structures Chemical Physics Letters. 450: 123-126. DOI: 10.1016/J.Cplett.2007.11.001  1
2007 Maetzke A, Knak Jensen SJ, Csizmadia IG. Putative mechanisms of peroxybicarbonate formation Chemical Physics Letters. 448: 46-48. DOI: 10.1016/J.Cplett.2007.09.065  1
2007 Viskolcz B, Szori M, Izsak R, Fejer SN, Csizmadia IG. Thermodynamic functions of conformational changes, part IV: Functional analysis of conformational entropy of substituted ethane and methanol International Journal of Quantum Chemistry. 107: 1826-1834. DOI: 10.1002/Qua.21319  1
2007 Mucsi Z, Kötvélyesi T, Viskolcz B, Csizmadia IG, Novák T, Keglevich G. Can four-membered heterophosphete structures exist? The contribution of phosphorus d orbitals to antiaromaticity European Journal of Organic Chemistry. 1759-1767. DOI: 10.1002/Ejoc.200600916  1
2006 Fejer SN, Csizmadia IG, Viskolcz B. Thermodynamic functions of conformational changes: conformational network of glycine diamide folding, entropy lowering, and informational accumulation. The Journal of Physical Chemistry. A. 110: 13325-31. PMID 17149853 DOI: 10.1021/Jp065595K  1
2006 Izsak R, Jojart B, Csizmadia IG, Viskolcz B. Role of aromacity, ring strain, and stereochemistry of selected disulfides and their congeners in the oxidative linkage of DNA strands at the major groove. A computational study. Journal of Chemical Information and Modeling. 46: 2527-36. PMID 17125193 DOI: 10.1021/Ci060123O  1
2006 Sahai MA, Fejer SN, Viskolcz B, Pai EF, Csizmadia IG. First-principle computational study on the full conformational space of L-threonine diamide, the energetic stability of cis and trans isomers. The Journal of Physical Chemistry. A. 110: 11527-36. PMID 17020266 DOI: 10.1021/Jp0680488  1
2006 Masman MF, Rodríguez AM, Svetaz L, Zacchino SA, Somlai C, Csizmadia IG, Penke B, Enriz RD. Synthesis and conformational analysis of His-Phe-Arg-Trp-NH2 and analogues with antifungal properties. Bioorganic & Medicinal Chemistry. 14: 7604-14. PMID 16926096 DOI: 10.1016/J.Bmc.2006.07.007  1
2006 Law JM, Szori M, Izsak R, Penke B, Csizmadia IG, Viskolcz B. Folded and unfolded conformations of the omega-3 polyunsaturated fatty acid family: ch(3)ch(2)[ch=chch(2)](b)[ch(2)](m)cooh: first principles study. The Journal of Physical Chemistry. A. 110: 6100-11. PMID 16671681 DOI: 10.1021/Jp058215O  1
2006 Beke T, Csizmadia IG, Perczel A. Theoretical study on tertiary structural elements of beta-peptides: nanotubes formed from parallel-sheet-derived assemblies of beta-peptides. Journal of the American Chemical Society. 128: 5158-67. PMID 16608352 DOI: 10.1021/Ja0585127  1
2006 Beke T, Czajlik A, Csizmadia IG, Perczel A. Determining suitable lego-structures to estimate stability of larger peptide nanostructures using computational methods. Physical Biology. 3: S26-39. PMID 16582463 DOI: 10.1088/1478-3975/3/1/S04  1
2006 Viskolcz B, Fejer SN, Csizmadia IG. Thermodynamic functions of conformational changes. 2. Conformational entropy as a measure of information accumulation. The Journal of Physical Chemistry. A. 110: 3808-13. PMID 16526666 DOI: 10.1021/Jp058219T  1
2006 Tang TH, Deretey E, Jensen SJK, Csizmadia IG. Hydrogen bonds: Relation between lengths and electron densities at bond critical points European Physical Journal D. 37: 217-222. DOI: 10.1140/Epjd/E2005-00317-0  1
2006 Szori M, Fittschen C, Csizmadia IG, Viskolcz B. Allylic H-abstraction mechanism: The potential energy surface of the reaction of propene with OH radical Journal of Chemical Theory and Computation. 2: 1575-1586. DOI: 10.1021/ct600140b  1
2005 Chass GA, Mirasol RS, Setiadi DH, Tang TH, Chin W, Mons M, Dimicoli I, Dognon JP, Viskolcz B, Lovas S, Penke B, Csizmadia IG. 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. The Journal of Physical Chemistry. A. 109: 5289-302. PMID 16839052 DOI: 10.1021/Jp040720I  1
2005 Sahai MA, Kehoe TA, Koo JC, Setiadi DH, Chass GA, Viskolcz B, Penke B, Pai EF, Csizmadia IG. First principle computational study on the full conformational space of L-proline diamides. The Journal of Physical Chemistry. A. 109: 2660-79. PMID 16833573 DOI: 10.1021/Jp040594I  1
2005 Law JM, Setiadi DH, Chass GA, Csizmadia IG, Viskolcz B. Flexibility of "polyunsaturated fatty acid chains" and peptide backbones: A comparative ab initio study. The Journal of Physical Chemistry. A. 109: 520-33. PMID 16833374 DOI: 10.1021/Jp040546Y  1
2005 Perczel A, Gáspári Z, Csizmadia IG. Structure and stability of beta-pleated sheets. Journal of Computational Chemistry. 26: 1155-68. PMID 15952205 DOI: 10.1002/Jcc.20255  1
2005 Mucsi Z, Szabó A, Hermecz I, Kucsman A, Csizmadia IG. Modeling rate-controlling solvent effects. The pericyclic meisenheimer rearrangement of N-propargylmorpholine N-oxide. Journal of the American Chemical Society. 127: 7615-31. PMID 15898814 DOI: 10.1021/Ja042227Q  1
2005 Láng A, Csizmadia IG, Perczel A. Peptide models XLV: conformational properties of N-formyl-L-methioninamide and its relevance to methionine in proteins. Proteins. 58: 571-88. PMID 15616985 DOI: 10.1002/Prot.20307  1
2005 Yarligan S, Ogretir C, Csizmadia IG, Acikkalp E, Berber H, Arslan T. An ab initio study on protonation of some substituted thiazole derivatives Journal of Molecular Structure: Theochem. 715: 199-203. DOI: 10.1016/J.Theochem.2004.10.044  1
2004 Perczel A, Hudáky P, Füzéry AK, Csizmadia IG. Stability issues of covalently and noncovalently bonded peptide subunits. Journal of Computational Chemistry. 25: 1084-100. PMID 15067684 DOI: 10.1002/Jcc.20028  1
2004 Beke T, Csizmadia IG, Perczel A. On the flexibility of beta-peptides. Journal of Computational Chemistry. 25: 285-307. PMID 14648626 DOI: 10.1002/Jcc.10357  1
2004 Almeida DRP, Gasparro DM, Fülöp F, Csizmadia IG. Pharmacophore fragment-based prediction and gas-phase ab initio optimization of carvedilol conformations Journal of Physical Chemistry A. 108: 6239-6247. DOI: 10.1021/Jp040196F  1
2004 Perczel A, Csizmadia IG. Journal of Molecular Structure: Theochem - Preface Journal of Molecular Structure: Theochem. 675: ix. DOI: 10.1016/J.Theochem.2004.04.015  1
2004 Chass GA, Marai CNJ, Setiadi DH, Csizmadia IG, Harrison AG. 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 Journal of Molecular Structure: Theochem. 675: 149-162. DOI: 10.1016/J.Theochem.2003.12.040  1
2004 Tang TH, Fang DC, Harrison AG, Csizmadia IG. A computational study of the fragmentation of b3 ions derived from protonated peptides Journal of Molecular Structure: Theochem. 675: 79-93. DOI: 10.1016/J.Theochem.2003.12.033  1
2003 Perczel A, Jákli I, Csizmadia IG. Intrinsically stable secondary structure elements of proteins: a comprehensive study of folding units of proteins by computation and by analysis of data determined by X-ray crystallography. Chemistry (Weinheim An Der Bergstrasse, Germany). 9: 5332-42. PMID 14613143 DOI: 10.1002/Chem.200304843  1
2003 Perczel A, Jákli I, McAllister MA, Csizmadia IG. Relative stability of major types of beta-turns as a function of amino acid composition: a study based on Ab initio energetic and natural abundance data. Chemistry (Weinheim An Der Bergstrasse, Germany). 9: 2551-66. PMID 12794897 DOI: 10.1002/Chem.200204393  1
2003 Perczel A, Farkas O, Jákli I, Topol IA, Csizmadia IG. Peptide models. XXXIII. Extrapolation of low-level Hartree-Fock data of peptide conformation to large basis set SCF, MP2, DFT, and CCSD(T) results. The Ramachandran surface of alanine dipeptide computed at various levels of theory. Journal of Computational Chemistry. 24: 1026-42. PMID 12759903 DOI: 10.1002/Jcc.10267  1
2003 Cox RA, Fung DYK, Csizmadia IG, Buncel E. An ab initio molecular orbital study of the geometry of the dicationic Wallach rearrangement intermediate Canadian Journal of Chemistry. 81: 535-541. DOI: 10.1139/V03-049  1
2003 Knak Jensen SJ, Tang TH, Csizmadia IG. Hydrogen-bonding ability of a methyl group Journal of Physical Chemistry A. 107: 8975-8979. DOI: 10.1021/Jp035024H  1
2003 Klipfel MW, Zamora MA, Rodriguez AM, Fidanza NG, Enriz RD, Csizmadia IG. Exploration of the full conformational space of N-acetyl-L-glutamine-N-methylamide. An ab initio and density functional theory study Journal of Physical Chemistry A. 107: 5079-5091. DOI: 10.1021/Jp030111V  1
2003 Almeida DRP, Gasparro DM, Pisterzi LF, Torday LL, Varro A, Papp JG, Penke B, Csizmadia IG. Molecular study on the enantiomeric relationships of carvedilol fragment A, 4-(2-hydroxypropoxy)carbazol, along with selected analogues Journal of Physical Chemistry A. 107: 5594-5610. DOI: 10.1021/Jp030057I  1
2003 Csizmadia IG, Schultz TW. QSAR Toxicology applications: Preface Journal of Molecular Structure: Theochem. 622: ix-x. DOI: 10.1016/S0166-1280(02)00613-9  1
2003 Lau SK, Chass GA, Penke B, Csizmadia IG. An exploratory ab initio conformational analysis of selected fragments of nicotinamide adenine dinucleotide (NAD+). Part II: Adenosine Journal of Molecular Structure: Theochem. 666: 431-437. DOI: 10.1016/J.Theochem.2003.08.118  1
2003 Lau SK, Chass GA, Lovas S, Penke B, Csizmadia IG. 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. 666: 415-429. DOI: 10.1016/J.Theochem.2003.08.117  1
2003 Yarligan S, Füzery AK, Öǧretir C, Csizmadia IG. Deciphering the 'biological morse-code': A preliminary ab initio study of phosphoserine Journal of Molecular Structure: Theochem. 666: 269-271. DOI: 10.1016/J.Theochem.2003.08.116  1
2003 Csizmadia IG, Penke B, Tóth G. Journal of Molecular Structure: Preface Journal of Molecular Structure: Theochem. 666: xii-xiv. DOI: 10.1016/j.theochem.2003.08.112  1
2003 Law JMS, Fung DYK, Zsoldos Z, Simon A, Szabo Z, Csizmadia IG, Johnson AP. Validation of the SPROUT de novo design program Journal of Molecular Structure: Theochem. 666: 651-657. DOI: 10.1016/J.Theochem.2003.08.104  1
2003 Zamarbide GN, Estrada MR, Zamora MA, Torday LL, Enriz RD, Vert FT, Csizmadia IG. An ab initio conformational study on captopril Journal of Molecular Structure: Theochem. 666: 599-608. DOI: 10.1016/J.Theochem.2003.08.084  1
2003 Connor AA, Chasse GA, Setiadi DH, Csizmadia IG. Hexachlorophene and triclosan - Exploratory ab initio structural analyses Journal of Molecular Structure: Theochem. 666: 581-586. DOI: 10.1016/J.Theochem.2003.08.081  1
2003 Almeida DRP, Gasparro DM, Pisterzi LF, Juhasz JR, Fülöp F, Csizmadia IG. Conformational-dependent basicity of carvedilol Fragment C: An ab initio study on the primary amine, aminoethoxy-2-methoxy-benzene Journal of Molecular Structure: Theochem. 666: 557-580. DOI: 10.1016/J.Theochem.2003.08.080  1
2003 Almeida DRP, Gasparro DM, Pisterzi LF, Juhasz JR, Fülöp F, Csizmadia IG. Predicting the conformations of carvedilol based on its pharmacophore fragments: A gas phase and solvation ab initio and density functional study Journal of Molecular Structure: Theochem. 666: 537-545. DOI: 10.1016/J.Theochem.2003.08.078  1
2003 Gasparro DM, Almeida DRP, Pisterzi LF, Juhasz JR, Viskolcz B, Penke B, Csizmadia IG. Reaction profiling of the MAO-B catalyzed oxidative deamination of amines in Alzheimer's disease Journal of Molecular Structure: Theochem. 666: 527-536. DOI: 10.1016/J.Theochem.2003.08.077  1
2003 Pisterzi LF, Almeida DRP, Gasparro DM, Juhasz JR, Penke B, Tasi G, Csizmadia IG. Endogenous neurotransmitters as anti-amigdaloidic agents: A density functional investigation of the interaction between melatonin and histidine Journal of Molecular Structure: Theochem. 666: 521-525. DOI: 10.1016/J.Theochem.2003.08.076  1
2003 Koo JCP, Lam JSW, Chass GA, Setiadi DH, Law JMS, Papp JG, Penke B, Csizmadia IG. Ramachandran backbone potential energy surfaces of aspartic acid and aspartate residues: Implications on allosteric sites in receptor-ligand complexations Journal of Molecular Structure: Theochem. 666: 279-284. DOI: 10.1016/J.Theochem.2003.08.055  1
2003 Law JMS, Koo JCP, Setiadi DH, Chass GA, Viskolcz B, Csizmadia IG. Molecular orbital computations on lipids: Modular numbering Journal of Molecular Structure: Theochem. 666: 445-449. DOI: 10.1016/J.Theochem.2003.08.053  1
2003 Csizmadia IG. From submolecular biology to submolecular medicine: The legacy of Albert Szent-Györgyi Journal of Molecular Structure: Theochem. 666: 11-24. DOI: 10.1016/J.Theochem.2003.08.052  1
2003 Setiadi DH, Chass GA, Koo JCP, Penke B, Csizmadia IG. Exploratory study on the full conformation space of α-tocopherol and its selected congeners Journal of Molecular Structure: Theochem. 666: 439-443. DOI: 10.1016/J.Theochem.2003.08.051  1
2003 Borics A, Chass GA, Csizmadia IG, Murphy RF, Lovas S. The benefits of a pre-computed amino acid structure database in quantum chemical geometry optimizations of β-turns of peptides Journal of Molecular Structure: Theochem. 666: 355-359. DOI: 10.1016/J.Theochem.2003.08.046  1
2003 Keller JH, Chass GA, Csizmadia IG. An isodesmic comparison of the C1 modified reduced pteridine ring as a folic acid model Journal of Molecular Structure: Theochem. 666: 409-414. DOI: 10.1016/J.Theochem.2003.08.045  1
2003 Juhasz JR, Pisterzi LF, Gasparro DM, Almeida DRP, Csizmadia IG. The effects of conformation on the acidity of ascorbic acid: A density functional study Journal of Molecular Structure: Theochem. 666: 401-407. DOI: 10.1016/J.Theochem.2003.08.042  1
2003 Sahai MA, Sahai MR, Chass GA, Penke B, Csizmadia IG. 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. 666: 327-336. DOI: 10.1016/J.Theochem.2003.08.041  1
2003 Kónya VV, Meszaros PG, Viskolcz B, Csizmadia IG. Conformational analysis of oxidized vitamin-C Journal of Molecular Structure: Theochem. 666: 397-400. DOI: 10.1016/J.Theochem.2003.08.040  1
2003 Yeung GFC, Setiadi DH, Chass GA, Csizmadia IG. An exploratory conformational analysis of D and L β-6-deoxyglucose. An ab initio and DFT approach Journal of Molecular Structure: Theochem. 666: 393-396. DOI: 10.1016/J.Theochem.2003.08.039  1
2003 Liao JCC, Chass GA, Setiadi DH, Csizmadia IG. Molecular orbital analysis of the effect of D- and L-alanyl residues on the glycine chirality within the tripeptide N-Ac-Ala-Gly[β]-Ala-NH-Me. An ab initio and DFT study Journal of Molecular Structure: Theochem. 666: 321-326. DOI: 10.1016/J.Theochem.2003.08.038  1
2003 Sahai MA, Setiadi DH, Chass GA, Pai EF, Penke B, Csizmadia IG. 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. 666: 311-319. DOI: 10.1016/J.Theochem.2003.08.036  1
2003 Brijbassi SU, Sahai MA, Setiadi DH, Chass GA, Penke B, Csizmadia IG. 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. 666: 291-301. DOI: 10.1016/J.Theochem.2003.08.034  1
2003 Lam JSW, Koo JCP, Hudáky I, Varro A, Papp JG, Penke B, Csizmadia IG. Predicting the conformational preferences of N-acetyl-4-hydroxy-L-proline- N′-methylamide from the proline residue Journal of Molecular Structure: Theochem. 666: 285-289. DOI: 10.1016/J.Theochem.2003.08.033  1
2003 Rassolian M, Chass GA, Setiadi DH, Csizmadia IG. Asparagine - ab initio structural analyses Journal of Molecular Structure: Theochem. 666: 273-278. DOI: 10.1016/J.Theochem.2003.08.032  1
2003 Sahai MA, Motiwala SS, Chass GA, Pai EF, Penke B, Csizmadia IG. An ab initio exploratory study of the full conformational space of MeCO-L-threonine-NH-Me Journal of Molecular Structure: Theochem. 666: 251-267. DOI: 10.1016/J.Theochem.2003.08.031  1
2003 Sheraly AR, Chass GA, Csizmadia IG. 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. 666: 243-249. DOI: 10.1016/J.Theochem.2003.08.030  1
2003 Láng A, György K, Csizmadia IG, Perczel A. A conformational comparison of N- and C-protected methionine and N- and C-protected homocysteine Journal of Molecular Structure: Theochem. 666: 219-241. DOI: 10.1016/J.Theochem.2003.08.029  1
2003 Sahai MA, Lovas S, Chass GA, Penke B, Csizmadia IG. A modular numbering system of selected oligopeptides for molecular computations: Using pre-computed amino acid building blocks Journal of Molecular Structure: Theochem. 666: 169-218. DOI: 10.1016/J.Theochem.2003.08.028  1
2003 Mandity IM, Paragi G, Bogár F, Csizmadia IG. A conformational analysis of histamine, and its protonated or deprotonated forms: An ab initio study Journal of Molecular Structure: Theochem. 666: 143-152. DOI: 10.1016/J.Theochem.2003.08.024  1
2003 Dörnyei A, Csizmadia IG. An exploratory study of the conformational intricacy of selected fluoro-substituted carboxylic acids Journal of Molecular Structure: Theochem. 666: 135-141. DOI: 10.1016/J.Theochem.2003.08.023  1
2003 Polgár TT, Tasi G, Csizmadia IG. Conformational analysis of substituted (E)-4-phenylbut-3-en-2-ones Journal of Molecular Structure: Theochem. 666: 131-134. DOI: 10.1016/J.Theochem.2003.08.022  1
2003 Yeganegi M, Pylypenko D, Hon A, Choi C, Zsoldos Z, Chass GA, Csizmadia IG. 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. 666: 99-107. DOI: 10.1016/J.Theochem.2003.08.018  1
2003 Salpietro SJ, Viskolcz B, Csizmadia IG. An exploratory ab initio study on the entropy of various backbone conformers for the HCO-Gly-Gly-Gly-NH2 tripeptide motif Journal of Molecular Structure: Theochem. 666: 89-94. DOI: 10.1016/J.Theochem.2003.08.016  1
2003 Kehoe TAK, Peterson MR, Chass GA, Viskolcz B, Stacho L, Csizmadia IG. 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. 666: 79-87. DOI: 10.1016/J.Theochem.2003.08.015  1
2003 Torday LL, Knak Jensen SJ, Csizmadia IG. Are nitrate esters likely to produce peroxy containing species? Medicinal Chemistry Research. 12: 139-146.  1
2002 Csonka GI, Schubert GA, Perczel A, Sosa CP, Csizmadia IG. Ab initio conformational space study of model compounds of O-glycosides of serine diamide. Chemistry (Weinheim An Der Bergstrasse, Germany). 8: 4718-33. PMID 12561112 DOI: 10.1002/1521-3765(20021018)8:20<4718::Aid-Chem4718>3.0.Co;2-S  1
2002 Setiadi DH, Chass GA, Torday LL, Varro A, Papp JG, Csizmadia IG. Vitamin E models: The effect of heteroatom substitution in 2-ethyl-2-methyl chroman and 2-ethyl-2-methyl-6-hydroxychroman European Physical Journal D. 20: 609-618. DOI: 10.1140/Epjd/E2002-00163-6  1
2002 Chass GA, Lovas S, Murphy RF, Csizmadia IG. The role of enhanced aromatic π-electron donating aptitude of the tyrosyl sidechain with respect to that of phenylalanyl in intramolecular interactions European Physical Journal D. 20: 481-497. DOI: 10.1140/Epjd/E2002-00155-6  1
2002 Masman MF, Zamora MA, Rodríguez AM, Fidanza NG, Peruchena NM, Enriz RD, Csizmadia IG. Exploration of the full conformational space of N-acetyl-L-glutamate-N-methylamide: An ab initio and DFT study European Physical Journal D. 20: 531-542. DOI: 10.1140/Epjd/E2002-00150-Y  1
2002 Koo JCP, Chass GA, Perczel A, Farkas O, Varro A, Torday LL, Papp JG, Csizmadia IG. N-acetyi-L-aspartic acid-N′-methylamide with side-chain orientation capable of external hydrogen bonding: Backbone and side-chain folding, studied at the DFT level of quantum theory European Physical Journal D. 20: 499-511. DOI: 10.1140/Epjd/E2002-00148-5  1
2002 Lau KS, Mantas A, Chass GA, Ferretti FH, Estrada M, Zamarbide G, Csizmadia IG. Ab initio and DFT conformational analysis of selected flavones: 5,7-Dihydroxyflavone (chrysin) and 7,8-dihydroxyflavone Canadian Journal of Chemistry. 80: 845-855. DOI: 10.1139/V02-113  1
2002 Zamora MA, Baldoni HA, Rodriguez AM, Enriz RD, Sosa CP, Perczel A, Kucsman A, Farkas O, Deretey E, Vank JC, Csizmadia IG. Peptide model XXVIII: An exploratory ab initio and density functional study on the side-chain-backbone interaction in N-acetyl-L-cysteine-N-methylamide and N-formyl-L-cysteinamide in their γL-backbone conformations Canadian Journal of Chemistry. 80: 832-844. DOI: 10.1139/V02-076  1
2002 Almeida DRP, Pisterzi LF, Chass GA, Torday LL, Varro A, Papp JG, Csizmadia IG. 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 Journal of Physical Chemistry A. 106: 10423-10436. DOI: 10.1021/Jp021253C  1
2002 Chass GA, Marai CNJ, Harrison AG, Csizmadia IG. Fragmentation reactions of a2 ions derived from deprotonated dipeptides-A synergy between experiment and theory Journal of Physical Chemistry A. 106: 9695-9704. DOI: 10.1021/Jp0208891  1
2002 Koo JCP, Chass GA, Perczel A, Farkas O, Torday LL, Varro A, Papp JG, Csizmadia IG. 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 Journal of Physical Chemistry A. 106: 6999-7009. DOI: 10.1021/Jp014514B  1
2002 Pisterzi LF, Almeida DRP, Chass GA, Torday LL, Papp JG, Varro A, Csizmadia IG. Density functional molecular computations on protonated serotonin in the gas phase and various solvent media Chemical Physics Letters. 365: 542-551. DOI: 10.1016/S0009-2614(02)01488-4  1
2002 Chass GA, Sahai MA, Law JMS, Lovas S, Farkas O, Perczel A, Rivail JL, Csizmadia IG. Ab initio quantum mechanical characterization of platinum, palladium, and nickel complexes of L-ascorbic acid International Journal of Quantum Chemistry. 90: 882-887. DOI: 10.1002/qua.950  1
2001 Topol IA, Burt SK, Deretey E, Tang TH, Perczel A, Rashin A, Csizmadia IG. alpha- and 3(10)-helix interconversion: a quantum-chemical study on polyalanine systems in the gas phase and in aqueous solvent. Journal of the American Chemical Society. 123: 6054-60. PMID 11414838 DOI: 10.1021/Ja0038934  1
2001 Jensen SJK, Mátyus P, McAllister MA, Csizmadia IG. A theoretical study of the scavenging of O2 - by NO in the gas phase and in condensed media Journal of Physical Chemistry A. 105: 9029-9033. DOI: 10.1021/Jp011402B  1
2001 Chasse GA, Rodriguez AM, Mak ML, Deretey E, Perczel A, Sosa CP, Enriz RD, Csizmadia IG. Peptide and protein folding Journal of Molecular Structure: Theochem. 537: 319-361. DOI: 10.1016/S0166-1280(00)00687-4  1
2001 Vank JC, Knak Jensen SJ, Tang TH, Csizmadia IG. Is there an O-H···C hydrogen bond in the cation of cis o-cresol? Journal of Molecular Structure: Theochem. 537: 189-192. DOI: 10.1016/S0166-1280(00)00676-X  1
2001 Kozmutza C, Tfirst E, Csizmadia IG. Ab initio program for treatment of related systems. Transferable quantities of localized molecular orbitals Advances in Quantum Chemistry. 40: 49-77. DOI: 10.1016/S0065-3276(01)40009-8  1
2001 Jensen SJK, Csizmadia IG. Hydroxyl radical piggybacking on hydrogen carbonate Chemical Physics Letters. 341: 633-637. DOI: 10.1016/S0009-2614(01)00536-X  1
2001 Füzéry AK, Burcl R, Torday LL, Császár P, Farkas O, Perczel A, Zamora MA, Papp JG, Penke B, Piecuch P, Csizmadia IG. Can NO2 + exist in bent or cyclic forms? Chemical Physics Letters. 334: 381-386. DOI: 10.1016/S0009-2614(00)01447-0  1
2000 Harrison AG, Csizmadia IG, Tang TH, Tu YP. Reaction competition in the fragmentation of protonated dipeptides Journal of Mass Spectrometry : Jms. 35: 683-8. PMID 10862119 DOI: 10.1002/1096-9888(200006)35:6<683::Aid-Jms994>3.0.Co;2-D  1
2000 Harrison AG, Csizmadia IG, Tang TH. Structure and fragmentation of b2 ions in peptide mass spectra. Journal of the American Society For Mass Spectrometry. 11: 427-36. PMID 10790847 DOI: 10.1016/S1044-0305(00)00104-5  1
2000 Mak ML, Salpietro SJ, Enriz RD, Csizmadia IG. An exploratory ab initio study on the conformations of ethylguanidine in its neutral [CH3-CH2-NH-C(=NH)NH2] and protonated [CH3-CH2-NH-C(NH2)2] forms Canadian Journal of Chemistry. 78: 626-641. DOI: 10.1139/V00-065  1
2000 Vank JC, Sosa CP, Perczel A, Csizmadia IG. Peptide models XXVII. An exploratory ab initio study on the 21st amino acid side-chain conformations of N-formyl-L-selenocysteinamide (For-L-Sec- NH2) and N-acetyl-L-selenocysteine-N-methylamide (Ac-L-Sec-NHMe) in their γ(L) backbone conformation Canadian Journal of Chemistry. 78: 395-408. DOI: 10.1139/V00-029  1
2000 Lin AC, Salpietro SJ, Deretey E, Csizmadia IG. Multidimensional conformational analysis of allyl methyl disulfide: A key component of garlic Canadian Journal of Chemistry. 78: 362-382. DOI: 10.1139/V00-020  1
2000 Csonka GI, Sosa CP, Csizmadia IG. Ab initio study of lowest-energy conformers of lewis X (Lex) trisaccharide Journal of Physical Chemistry A. 104: 3381-3390. DOI: 10.1021/Jp9935034  1
2000 Füzéry AK, Csizmadia IG. An exploratory density functional study on N- and C- protected trans- α,β-didehydroalanine Journal of Molecular Structure: Theochem. 501: 539-547. DOI: 10.1016/S0166-1280(99)00469-8  1
2000 Tantuco K, Deretey E, Csizmadia IG. Stabilities for the eight isomeric forms of the steroid skeleton (perhydrocyclopentanophenanthrene) Journal of Molecular Structure: Theochem. 503: 97-111. DOI: 10.1016/S0166-1280(99)00366-8  1
2000 Repyakh IV, Deretey E, Csizmadia IG. Conformational analysis of the simplest chiral pseudo-peptide and selected derivatives Journal of Molecular Structure: Theochem. 503: 81-96. DOI: 10.1016/S0166-1280(99)00365-6  1
2000 Matyus P, Csizmadia IG. New concepts and methods in designing bioactive compounds: Preface Journal of Molecular Structure: Theochem. 503: ix. DOI: 10.1016/S0166-1280(99)00358-9  1
2000 Salpietro SJ, Perczel A, Farkas O, Enriz RD, Csizmadia IG. Peptide models XXV. Side-chain conformational potential energy surface, E = E(χ1, χ2) of N-formyl-L-aspartic acidamide and its conjugate base N- formyl-L-aspartatamide in their γ(L) backbone conformations Journal of Molecular Structure: Theochem. 497: 39-63. DOI: 10.1016/S0166-1280(99)00196-7  1
2000 Berg MA, Chasse GA, Deretey E, Füzéry AK, Fung BM, Fung DYK, Henry-Riyad H, Lin AC, Mak ML, Mantas A, Patel M, Repyakh IV, Staikova M, Salpietro SJ, Tang TH, ... ... Csizmadia IG, et al. Prospects in computational Molecular Medicine: A Millennial Mega-project on peptide folding Journal of Molecular Structure: Theochem. 500: 5-58. DOI: 10.1016/S0166-1280(00)00448-6  1
2000 Perczel A, Hudáky P, Csizmadia IG. Deciphering factors which determine the Ramachandran surface of peptides. The application of isodesmic surfaces, ΔE(ID)(φ,ψ), to analyze the contribution of rotating moieties to the shape of potential energy surfaces Journal of Molecular Structure: Theochem. 500: 59-96. DOI: 10.1016/S0166-1280(00)00431-0  1
2000 Baldoni HA, Zamarbide GN, Enriz RD, Jauregui EA, Farkas O, Perczel A, Salpietro SJ, Csizmadia IG. Peptide models XXIX. cis-trans Isomerism of peptide bonds: Ab initio study on small peptide model compound; the 3D-Ramachandran map of formylglycinamide Journal of Molecular Structure: Theochem. 500: 97-111. DOI: 10.1016/S0166-1280(00)00372-9  1
2000 Vank JC, Henry-Riyad H, Csizmadia IG. Successive protonation of phosphate (PO4/3-), thiophosphate (PSO3/3-), and selenophosphate (PSeO3/3-) Journal of Molecular Structure: Theochem. 504: 267-286. DOI: 10.1016/S0166-1280(00)00368-7  1
2000 Mantas A, Deretey E, Ferretti FH, Estrada MR, Csizmadia IG. Structural analysis of flavonoids with anti-HIV activity Journal of Molecular Structure: Theochem. 504: 171-179. DOI: 10.1016/S0166-1280(00)00362-6  1
2000 Berg MA, Salpietro SJ, Perczel A, Farkas O, Csizmadia IG. Side-chain conformational analysis of N-formyl-L-asparaginamide and N- acetyl-L-asparagine N-methylamide in their γ(L) backbone conformation Journal of Molecular Structure: Theochem. 504: 127-139. DOI: 10.1016/S0166-1280(00)00360-2  1
2000 Mantas A, Deretey E, Ferretti FH, Estrada M, Csizmadia IG. Ab initio conformational analysis of flavone and related compounds Journal of Molecular Structure: Theochem. 504: 77-103. DOI: 10.1016/S0166-1280(00)00357-2  1
2000 Rodríguez AM, Giannini FA, Suvire FD, Baldoni HA, Furlán R, Zacchino SA, Beke G, Mátyus P, Enriz RD, Csizmadia IG. Correlation of antifungal activity of selected α-substituted acetophenones with their keto-enol tautomerization energy Journal of Molecular Structure: Theochem. 504: 35-50. DOI: 10.1016/S0166-1280(00)00353-5  1
2000 Csizmadia IG, Enriz RD. The role of computational medicinal chemistry in the drug discovery process Journal of Molecular Structure: Theochem. 504: ix-x. DOI: 10.1016/S0166-1280(00)00349-3  1
2000 Knak Jensen SJ, Vank JC, Tang TH, Csizmadia IG. Flip-flops in fluorinated o-cresol Chemical Physics Letters. 321: 126-128. DOI: 10.1016/S0009-2614(00)00295-5  1
2000 Knak Jensen SJ, Csizmadia IG. Strong and symmetric hydrogen bonding in the hydrogen di-superoxide anion Chemical Physics Letters. 319: 220-222. DOI: 10.1016/S0009-2614(00)00142-1  1
2000 Jákli I, Perczel A, Farkas O, Császár AG, Sosa C, Csizmadia IG. Peptide Models XXIII. Conformational Model for Polar Side-Chain Containing Amino Acid Residues: A Comprehensive Analysis of RHF, DFT, and MP2 Properties of HCO-L-SER-NH2 Journal of Computational Chemistry. 21: 626-655. DOI: 10.1002/(Sici)1096-987X(200006)21:8<626::Aid-Jcc4>3.0.Co;2-P  1
1999 Patel MA, Deretey E, Csizmadia IG. Will ab initio and DFT drug design be practical in the 21st century? A case study involving a structural analysis of the β2-adrenergic G-protein coupled receptor Journal of Molecular Structure: Theochem. 492: 1-18. DOI: 10.1016/S0166-1280(99)00279-1  1
1999 Tang TH, Knak Jensen SJ, Csizmadia IG. Electron density distribution analysis of the hydrogen-bonded cyclic dimers: (C2H5)2, (N2H3)2 and (HO2)2 in their neutral and ionic forms Journal of Molecular Structure: Theochem. 487: 275-284. DOI: 10.1016/S0166-1280(99)00117-7  1
1999 Knak Jensen SJ, Csizmadia IG. Structural changes of hydrogen bonded hexagonal trimers upon ionization Journal of Molecular Structure: Theochem. 488: 263-267. DOI: 10.1016/S0166-1280(99)00115-3  1
1999 Staikova M, Csizmadia IG. Ab initio investigation of internal rotation in conjugated molecules and the orientation of NO2 in nitroaromatics: Nitrobenzene, o-monofluoro- and o,o'-difluoro-nitrobenzenes Journal of Molecular Structure: Theochem. 467: 181-186. DOI: 10.1016/S0166-1280(99)00094-9  1
1999 Henry-Riyad H, Tang TH, Csizmadia IG. An ab initio study on ribo and deoxy-ribo models for nucleosides and nucleotides Journal of Molecular Structure: Theochem. 492: 67-77. DOI: 10.1016/S0166-1280(99)00091-3  1
1999 Fang DC, Yalcin T, Tang TH, Fu XY, Harrison AG, Csizmadia IG. Electron distribution in cationic fragments generated mass spectrometrically from peptides Journal of Molecular Structure: Theochem. 468: 135-149. DOI: 10.1016/S0166-1280(99)00046-9  1
1999 Santillán MB, Ciuffo GM, Jáuregui EA, Csizmadia IG. A model mechanism of nitric oxide (NO) formation by NO synthase Journal of Molecular Structure: Theochem. 468: 223-239. DOI: 10.1016/S0166-1280(99)00031-7  1
1999 Jensen SJK, Csizmadia IG. Structural changes of triplet states of hydrogen bonded hexagonal dimers upon ionization and electron capture Journal of Molecular Structure: Theochem. 467: 275-281. DOI: 10.1016/S0166-1280(99)00022-6  1
1999 Torday LL, Santillán MB, Ciuffo GM, Jáuregui EA, Pataricza J, Papp JG, Csizmadia IG. Lewis acidity of NO+ and NO2 + as measured by their affinity to selected bases. An ab initio background study of biological NO release Journal of Molecular Structure: Theochem. 465: 69-78. DOI: 10.1016/S0166-1280(98)00573-9  1
1999 Rodríguez AM, Giannini FA, Baldoni HA, Suvire FD, Zacchino S, Enriz RD, Csaszar P, Csizmadia IG. Exploratory molecular orbital calculations on the keto and enol forms of selected antifungals and those of side-chain substituted acetophenone model compounds Journal of Molecular Structure: Theochem. 463: 283-303. DOI: 10.1016/S0166-1280(98)00572-7  1
1999 Baldoni HA, Rodriguez AM, Zamora MA, Zamarbide GN, Enriz RD, Farkas O, Csàszàr P, Torday LL, Sosa CP, Jàkli I, Perzel A, Papp JG, Hollosi M, Csizmadia IG. Peptide models XXIV: An ab initio study on N-formyl-L-prolinamide with trans peptide bond. The existence or non-existence of α(L) and ε(L) conformations Journal of Molecular Structure: Theochem. 465: 79-91. DOI: 10.1016/S0166-1280(98)00571-5  1
1999 Rodríguez AM, Giannini FA, Baldoni HA, Santagata LN, Zamora MA, Zacchino S, Sosa CP, Enriz RD, Csizmadia IG. Conformational potential energy curves of acetophenone and α- substituted acetophenones Journal of Molecular Structure: Theochem. 463: 271-281. DOI: 10.1016/S0166-1280(98)00502-8  1
1999 Baldoni HA, Enriz RD, Csizmadia IG. Quantitative multidimensional conformational analysis of azadirachtin Journal of Molecular Structure: Theochem. 463: 251-270. DOI: 10.1016/S0166-1280(98)00499-0  1
1999 Santagata LN, Suvire FD, Enriz RD, Torday LL, Csizmadia IG. A geometrical algorithm to search the conformational space (GASCOS) of flexible molecules Journal of Molecular Structure: Theochem. 465: 33-67. DOI: 10.1016/S0166-1280(98)00498-9  1
1999 Santillán MB, Ciuffo GM, Jáuregui EA, Csizmadia IG. A conformational study on the intermediates along the synthetic pathway of nitric oxide (NO) formation by NO synthase Journal of Molecular Structure: Theochem. 463: 237-250. DOI: 10.1016/S0166-1280(98)00497-7  1
1999 Knak Jensen SJ, Csizmadia IG. Structural changes upon ionization of simple hydrogen bonded hexagonal dimers Journal of Molecular Structure: Theochem. 459: 287-294. DOI: 10.1016/S0166-1280(98)00382-0  1
1998 Fang DC, Fabian P, Szekely Z, Fu XY, Tang TH, Csizmadia IG. Structure and stability of ammonium-sulfate and guanidium-sulfate complex Journal of Molecular Structure: Theochem. 430: 161-170. DOI: 10.1016/S0166-1280(98)90233-0  1
1998 Knak Jensen SJ, Csizmadia IG. Structures and stabilities of complexes between the atomic oxygen radical anion and hydrides of the first period Journal of Molecular Structure: Theochem. 455: 69-76. DOI: 10.1016/S0166-1280(98)00244-9  1
1998 Perczel A, Farkas O, Jákli I, Csizmadia IG. Peptide models XXI. Side-chain/backbone conformational interconversions in HCO-L-Ser-NH2. Tracing relaxation paths by ab initio modeling. An exploratory study Journal of Molecular Structure: Theochem. 455: 315-338. DOI: 10.1016/S0166-1280(98)00227-9  1
1998 Jákli I, Perczel A, Farkas O, Hollósi M, Csizmadia IG. Peptide models XXII. A conformational model for aromatic amino acid residues in proteins. A comprehensive analysis of all the RHF/6-31+G* conformers of For-L-Phe-NH2 Journal of Molecular Structure: Theochem. 455: 303-314. DOI: 10.1016/S0166-1280(98)00222-X  1
1998 Rodríguez AM, Baldoni HA, Suvire F, Vázquez RN, Zamarbide G, Enriz RD, Farkas O, Perczel A, McAllister MA, Torday LL, Papp JG, Csizmadia IG. Characteristics of Ramachandran maps of L-alanine diamides as computed by various molecular mechanics, semiempirical and ab initio MO methods. A search for primary standard of peptide conformational stability Journal of Molecular Structure: Theochem. 455: 275-301. DOI: 10.1016/S0166-1280(98)00221-8  1
1998 Paizs B, Pintér I, Csizmadia IG. An exploratory study of 1,2-cis- and 1,2-trans-thiocarbamates of glucofuranosyl- and glucopyranosylamine Journal of Molecular Structure: Theochem. 455: 267-274. DOI: 10.1016/S0166-1280(98)00220-6  1
1998 Császár P, Csizmadia IG, Viviani W, Loos M, Rivail JL, Perczel A. Breaking and making of the S-S linkage via nucleophilic substitution. An ab initio study Journal of Molecular Structure: Theochem. 455: 107-122. DOI: 10.1016/S0166-1280(98)00217-6  1
1998 Fang DC, Fu XY, Tang TH, Csizmadia IG. Ab initio modelling of peptide biosynthesis Journal of Molecular Structure: Theochem. 427: 243-252. DOI: 10.1016/S0166-1280(97)00257-1  1
1998 Éliás K, Csonka G, Kolossváry I, Csizmadia IG. The conformational space of D-glucose and D-mannose. The role of the hydrogen bonds | A hidrogénkötések szerepe a D-glükóz és a D-mannóz konformációs terének kialakításában Magyar Kemiai Folyoirat, Kemiai Kozlemenyek. 104.  1
1996 Yalcin T, Csizmadia IG, Peterson MR, Harrison AG. The structure and fragmentation of B n (n≥3) ions in peptide spectra. Journal of the American Society For Mass Spectrometry. 7: 233-42. PMID 24203294 DOI: 10.1016/1044-0305(95)00677-X  0.4
1996 Székely Z, Kónya Z, Becskei A, Goldring WPD, Perczel A, Penke B, Molnár J, Michejda CF, Aszalós A, Csizmadia IG. Suggested binding mechanism of the HIV-gp120 to its CD4 receptor Journal of Molecular Structure: Theochem. 367: 159-186. DOI: 10.1016/S0166-1280(96)04501-0  1
1995 Yalcin T, Khouw C, Csizmadia IG, Peterson MR, Harrison AG. Why Are B ions stable species in peptide spectra? Journal of the American Society For Mass Spectrometry. 6: 1165-74. PMID 24214067 DOI: 10.1016/1044-0305(95)00569-2  0.4
1995 Lew CSQ, Tang TH, Csizmadia IG, Capon B. Diazo-coupling reactions of cycloheptatrienols: A combined experimental and theoretical study Journal of the Chemical Society, Chemical Communications. 175-176. DOI: 10.1039/C39950000175  1
1993 McAllister MA, Perczel A, Császár P, Viviani W, Rivail JL, Csizmadia IG. Peptide models 4. Topological features of molecular mechanics and ab initio 2D-ramachandran maps. Conformational data for for-Gly-NH2, for-l-Ala-NH2, Ac-l-Ala-NHMe and for-l-Val-NH2 Journal of Molecular Structure: Theochem. 288: 161-179. DOI: 10.1016/0166-1280(93)87048-I  1
1993 Viviani W, Rivail JL, Csizmadia IG. Peptide models II. Intramolecular interactions and stable conformations of glycine, alanine, and valine peptide analogues Theoretica Chimica Acta. 85: 189-197. DOI: 10.1007/Bf01374587  1
1992 McAllister MA, Kresge AJ, Csizmadia IG. Concerning the nature of transition structures for the hydration of ketenes Journal of Molecular Structure: Theochem. 258: 399-400. DOI: 10.1016/0166-1280(92)85079-Z  1
1991 Andraos J, Kresge AJ, Peterson MR, Csizmadia IG. Carboxylic acid enols from the hydration of ketenes: a theoretical investigation Journal of Molecular Structure: Theochem. 232: 155-177. DOI: 10.1016/0166-1280(91)85252-3  1
1991 Tang TH, Nowakowska M, Guillet JE, Csizmadia IG. Rotational barriers for selected polyfluorobiphenyl (PFB), polychlorobiphenyl (PCB) and polybromobiphenyl (PBB) congeners Journal of Molecular Structure: Theochem. 232: 133-146. DOI: 10.1016/0166-1280(91)85250-B  1
1991 Leibovitch M, Kresge AJ, Peterson MR, Csizmadia IG. Ab initio investigation of the structure and reactivity of vinyl ethers Journal of Molecular Structure: Theochem. 230: 349-385. DOI: 10.1016/0166-1280(91)85190-I  1
1991 Loos M, Rivail JL, Kucsman A, Csizmadia IG. Conformationally induced double degenerate uneven sulfuranes Journal of Molecular Structure: Theochem. 230: 143-153. DOI: 10.1016/0166-1280(91)85176-8  1
1991 Tang T, Csizmadia IG, Pataki L, Venter RD, Ward CA. A refined theoretical investigation of the hydrogen-electrode processes of an acidic hydrogen-oxygen fuel cell Journal of Molecular Structure-Theochem. 230: 313-321. DOI: 10.1016/0166-1280(91)85064-E  0.36
1991 Tang TH, Nowakowska M, Guillet JE, Csizmadia IG. Conformational potential energy curves for low lying excited states of selected polyfluorobiphenyl (PFB) and polychlorobiphenyl (PCB) congeners Journal of Molecular Structure: Theochem. 233: 147-164. DOI: 10.1016/0166-1280(91)85062-C  1
1990 Perczel A, Daudel R, Ångyån JG, Csizmadia IG. A study on the backbone/side-chain interaction in N-formyl-(L)serineamide Canadian Journal of Chemistry. 68: 1882-1888. DOI: 10.1139/V90-291  0.72
1990 Loos M, Rivail JL, Csizmadia IG. Topomerization, tautomerization and deprotonation of S2H3 ⊕ Journal of Molecular Structure: Theochem. 204: 389-395. DOI: 10.1016/0166-1280(90)85090-A  1
1989 Ángyán JG, Daudel R, Kucsman A, Csizmadia IG. Intramolecular sulfur-oxygen interaction in sulfonium compounds and sulfoxides Journal of Molecular Structure: Theochem. 186: 53-60. DOI: 10.1016/0166-1280(89)87038-1  1
1989 Leung-Toung R, Peterson MR, Tidwell TT, Csizmadia IG. Protonation of ketene and vinylketene. Relative stabilities of isomeric cationic products Journal of Molecular Structure: Theochem. 183: 319-330. DOI: 10.1016/0166-1280(89)80013-2  1
1988 Ángyán JG, Bonnelle C, Daudel R, Kucsman A, Csizmadia IG. The use of theoretical indices for the characterization of SO linkage multiplicity Journal of Molecular Structure: Theochem. 165: 273-287. DOI: 10.1016/0166-1280(88)87025-8  1
1988 Strautmanis JR, Peterson MR, Csizmadia IG. Properties of C and Oprotonated formaldonitrone Journal of Molecular Structure-Theochem. 170: 75-84. DOI: 10.1016/0166-1280(88)80050-2  0.4
1987 Ángyán JG, Daudel R, Kucsman A, Csizmadia IG. Surface modification by substitution. Changing topology of conformational potential energy surfaces Chemical Physics Letters. 136: 1-8. DOI: 10.1016/0009-2614(87)87287-1  1
1986 Reiner EJ, Poirier RA, Peterson MR, Csizmadia IG, Harrison AG. Unimolecular fragmentation of some gaseous protonated amines Canadian Journal of Chemistry. 64: 1652-1660. DOI: 10.1139/V86-272  1
1986 Angyan JG, Csizmadia IG, Daudel R, Poirier RA. The role of optimum supplementary d-orbitals for hypervalent selenium compounds Chemical Physics Letters. 131: 247-251. DOI: 10.1016/0009-2614(86)80554-1  1
1985 Poirier RA, Kari R, Daudel R, Csizmadia IG. Gaussian basis sets for nitrogen; properties of NH3 Journal of Molecular Structure: Theochem. 23: 259-268. DOI: 10.1016/0166-1280(85)80086-5  1
1984 Pataki L, Mady A, Venter RD, Poirier RA, Csizmadia IG. A theoretical model investigation of the hydrogen-electrode processes of an alkaline H2O2 fuel cell Journal of Molecular Structure: Theochem. 110: 229-239. DOI: 10.1016/0166-1280(84)80073-1  1
1984 Pataki L, Mady A, Venter RD, Poirier RA, Peterson MR, Csizmadia IG. A theoretical model investigation of the hydrogen-electrode processes of an acidic H2O2 fuel cell Chemical Physics Letters. 109: 198-205. DOI: 10.1016/0009-2614(84)85590-6  1
1984 Santry LJ, Poirier RA, McClelland RA, Csizmadia IG. The ring-opening of an unsymmetrical tetrahedral intermediate - 2-hydroxy-1,3-oxathiolane Theoretica Chimica Acta. 65: 139-149. DOI: 10.1007/Bf01064209  1
1983 Poirier RA, Ozin GA, McIntosh DF, Csizmadia IG, Daudel R. Structure and bonding of H3CCuH Chemical Physics Letters. 101: 221-228. DOI: 10.1016/0009-2614(83)87002-X  1
1983 Zielinski TJ, Poirier RA, Peterson MR, Csizmadia IG. A water‐mediated tautomerism mechanism in formamide and amidine. An ab initio study Journal of Computational Chemistry. 4: 419-427. DOI: 10.1002/Jcc.540040318  1
1982 Poirier RA, Constantin E, Abbé JC, Peterson MR, Csizmadia IG. A mechanistic study of the ion-molecule gas-phase reaction: CH+3 + CH4 → CH3CH+2 + H2 Journal of Molecular Structure: Theochem. 88: 343-355. DOI: 10.1016/0166-1280(82)80184-X  1
1982 Poirier RA, Daudel R, Mezey PG, Csizmadia IG. Ab initio calculations on sulfur‐containing compounds. I. Uniform quality basis sets for sulfur: Total energies and geometries of H2S International Journal of Quantum Chemistry. 21: 799-811. DOI: 10.1002/Qua.560210505  1
1982 Daudel R, Poirier RA, Csizmadia IG. Uniform quality gaussian basis sets for molecular calculations. V. Property optimization: A study on H2O International Journal of Quantum Chemistry. 21: 699-710. DOI: 10.1002/Qua.560210404  1
1982 Zielinski TJ, Poirier RA, Peterson MR, Csizmadia IG. Conformational study of protonated, neutral, and deprotonated formamide Journal of Computational Chemistry. 3: 477-485. DOI: 10.1002/Jcc.540030405  1
1981 Poirier RA, Mezey PG, Yates K, Csizmadia IG. Quantum chemical studies on electrophilic addition. Part IV. Reaction of bromine with ethylene Journal of Molecular Structure: Theochem. 85: 153-158. DOI: 10.1016/0166-1280(81)85057-9  1
1981 Poirier RA, Daudel R, Csizmadia IG. Uniform quality gaussian basis sets for molecular calculations. IV. Gradient and charged optimized basis sets for CH4 International Journal of Quantum Chemistry. 19: 711-718. DOI: 10.1002/Qua.560190421  1
1981 Poirier RA, Daudel R, Csizmadia IG. Uniform quality gaussian basis sets for molecular calculations. III. Charge optimized basis sets International Journal of Quantum Chemistry. 19: 693-710. DOI: 10.1002/Qua.560190420  1
1981 Peterson MR, Poirier RA, Daudel R, Csizmadia IG. Simple relationship between total molecular correlation energies and LMO sizes International Journal of Quantum Chemistry. 19: 25-31. DOI: 10.1002/Qua.560190104  1
1980 Hopkinson AC, Lien MH, Csizmadia IG, Yates K. Quantum chemical studies on electrophilic addition Theoretica Chimica Acta. 55: 1-14. DOI: 10.1007/Bf00551406  0.36
1980 Poirier RA, Daudel R, Mezey PG, Csizmadia IG. Uniform quality gaussian basis sets for molecular calculations, I. C1 hydrocarbons International Journal of Quantum Chemistry. 18: 715-725. DOI: 10.1002/Qua.560180307  1
1980 HOPKINSON AC, LIEN MH, CSIZMADIA IG, YATES K. ChemInform Abstract: QUANTUM CHEMICAL STUDIES ON ELECTROPHILIC ADDITION. IV. REACTION OF THE NITRENIUM ION WITH ETHYLENE AND A COMPARISON OF THE EFFECTIVENESS OF NH2, OH, F, CL AND SH AS BRIDGING SUBSTITUENTS Chemischer Informationsdienst. 11. DOI: 10.1002/Chin.198031073  0.36
1979 Modro TA, Liauw WG, Peterson MR, Csizmadia IG. Protonation of phosphoric amides. Molecular orbital calculations on phosphinamide, H2P(O)NH2, and its protonated forms Journal of the Chemical Society-Perkin Transactions 1. 11: 1432-1436. DOI: 10.1039/P29790001432  0.4
1979 Goddard JD, Csizmadia IG. Ab initio configuration interaction calculations on the hydrogen molecular excimer, H*4 Chemical Physics Letters. 64: 219-226. DOI: 10.1016/0009-2614(79)80500-X  1
1979 Daudel R, Poirier RA, Goddard JD, Csizmadia IG. Study of the quality of Gaussian basis sets for carbon and silicon: Calculations on methane and silane International Journal of Quantum Chemistry. 15: 261-270. DOI: 10.1002/Qua.560150302  1
1978 Daudel R, Kari RE, Poirier RA, Goddard JD, Csizmadia IG. AB Initio molecular orbital calculations on the si2h4molecule Journal of Molecular Structure. 50: 115-121. DOI: 10.1016/0022-2860(78)87104-X  1
1978 Daudel R, Kozmutza C, Goddard JD, Csizmadia IG. Ab initio molecular orbital calculations on some selected boron(I) hydrides Journal of Molecular Structure. 50: 363-369. DOI: 10.1016/0022-2860(78)80095-7  1
1978 Hopkinson AC, Lien MH, Csizmadia IG, Yates K. Quantum chemical studies on electrophilic addition Theoretica Chimica Acta. 47: 97-109. DOI: 10.1007/BF00547747  0.36
1977 Hopkinson AC, Lien MH, Yates K, Mezey PG, Csizmadia IG. A nonempirical molecular orbital study on the acidity of the carbon–hydrogen bond The Journal of Chemical Physics. 67: 517-523. DOI: 10.1063/1.434907  0.56
1977 Csizmadia VM, Schmid GH, Mezey PG, Csizmadia IG. Ab initio SCF-MO study of the reaction intermediates formed by addition of thiohypochlorous acid to ethylene Journal of the Chemical Society-Perkin Transactions 1. 8: 1019-1024. DOI: 10.1039/P29770001019  0.56
1977 Lam CH, Kluger RH, Csizmadia IG. An AB initio treatment of the dependence on amine basicity of the relative energies of neutral orthoamide intermediates in amide hydrolysis. Tetrahedron Letters. 18: 1365-1368. DOI: 10.1016/S0040-4039(01)93045-X  1
1977 Goddard JD, Csizmadia IG. Changes in molecular properties with changes in molecular geometry: A partitioning into electronic and nuclear components Theoretica Chimica Acta. 44: 293-303. DOI: 10.1007/Bf00551171  1
1977 Hopkinson AC, Lien MH, Yates K, Csizmadia IG. Quantum chemical studies on electrophilic addition - II. Reaction of chlorine with ethylene Theoretical Chemistry Accounts. 44: 385-398. DOI: 10.1007/Bf00547831  0.36
1977 Hopkinson AC, Lien MH, Yates K, Csizmadia IG. Quantum chemical studies on electrophilic addition Theoretica Chimica Acta. 44: 385-398. DOI: 10.1007/Bf00547747  0.36
1977 Hopkinson AC, Lien MH, Yates K, Csizmadia IG. A non-empirical molecular orbital study of valence tautomers of C2H3N International Journal of Quantum Chemistry. 12: 355-368. DOI: 10.1002/Qua.560120212  0.36
1976 Goddard JD, Csizmadia IG. A note on scf mo ci calculations on the ground and low-lying excited states of rectangular H4: an excimer model system Chemical Physics Letters. 43: 73-76. DOI: 10.1016/0009-2614(76)80759-2  1
1976 Daudel R, Kapuy E, Kozmutza C, Goddard JD, Csizmadia IG. Theory of lone pairs. A relationship between orbital energy contributions and the second moments of localized orbitals in ten-electron hydrides Chemical Physics Letters. 44: 197-203. DOI: 10.1016/0009-2614(76)80490-3  1
1975 Gordon JW, Schmid GH, Csizmadia IG. Molecular orbital calculations on the C<inf>2</inf>H<inf>4</inf>SH <sup>+</sup> cation Journal of the Chemical Society, Perkin Transactions 2. 1722-1726. DOI: 10.1039/P29750001722  1
1975 Bernardi F, Csizmadia IG, Epiotis ND. The π-donating ability of heteroatoms in α-substituted methyl cations Tetrahedron. 31: 3085-3088. DOI: 10.1016/0040-4020(75)80152-9  1
1975 Hopkinson AC, Lien MH, Yates K, Csizmadia IG. A quantum chemical study on electrophilic addition Theoretica Chimica Acta. 38: 21-35. DOI: 10.1007/Bf01046554  0.36
1975 Goddard JD, Mezey PG, Csizmadia IG. A note on a non-empirical molecular orbital study of some cytosine and thymine tautomers Theoretica Chimica Acta. 39: 1-6. DOI: 10.1007/Bf00547781  1
1975 HOPKINSON AC, LIEN MH, YATES K, CSIZMADIA IG. ChemInform Abstract: A QUANTUM CHEMICAL STUDY ON ELECTROPHILIC ADDITION PART 1, REACTION OF FLUORINE WITH ETHYLENE Chemischer Informationsdienst. 6. DOI: 10.1002/Chin.197530131  0.36
1975 Mezey P, Kari RE, Denes AS, Csizmadia IG, Gosavi RK, Strausz OP. A comparative molecular orbital study on the low lying singlet and triplet states of ethylene oxide Theoretica Chimica Acta. 36: 329-338. DOI: 10.1002/Chin.197517095  1
1973 Strausz OP, Norstrom RJ, Hopkinson AC, Schoenborn M, Csizmadia IG. An ab initio molecular orbital study of the C2F2 species: The difluorovinylidene → difluoroacetylene rearrangement Theoretica Chimica Acta. 29: 183-187. DOI: 10.1007/Bf00529441  1
1972 Denes AS, Csizmadia IG, Modena G. A theoretical study on the relative stability of β-thiovinyl cation and thiirenium ion Journal of the Chemical Society, Chemical Communications. 8-9. DOI: 10.1039/C39720000008  1
1972 Strausz OP, Gunning HE, Denes AS, Csizmadia IG. The reactions of sulfur atoms. XIV. Ab Initio molecular orbital calculations on the ethylene episulfide molecule and the S + C2H4 reaction path Journal of the American Chemical Society. 94: 8317-8321. DOI: 10.1021/Ja00779A006  1
1972 Strausz OP, Gosavi RK, Denes AS, Csizmadia IG. Molecular orbital calculations on the ethylene episulfide molecule and its isomers Theoretica Chimica Acta. 26: 367-380. DOI: 10.1007/Bf01036249  1
1972 Hopkinson AC, Yates K, Csizmadia IG. A theoretical study of the heats of formation of some small molecules using non-empirical wavefunctions Theoretica Chimica Acta. 23: 369-377. DOI: 10.1007/Bf00526442  0.36
1971 Hopkinson AC, Yates K, Csizmadia IG. Nonempirical LCAO MO SCF Calculation on Acetylene, Vinylidene Carbene, and the Vinyl Cation The Journal of Chemical Physics. 55: 3835-3839. DOI: 10.1063/1.1676669  0.36
1971 Wolfe S, Rauk A, Tel LM, Csizmadia IG. A theoretical study of the Edward-Lemieux effect (the anomeric effect). The stereochemical requirements of adjacent electron pairs and polar bonds Journal of the Chemical Society B: Physical Organic. 136-145. DOI: 10.1039/J29710000136  1
1970 Hopkinson AC, Yates K, Csizmadia IG. Ab Initio LCAO–MO–SCF Calculations on Formic Acid, Formate Ion, and Protonated Formic Acid The Journal of Chemical Physics. 52: 1784-1789. DOI: 10.1063/1.1673218  0.36
1970 Wolfe S, Rauk A, Tel LM, Csizmadia IG. On stabilization of pyramidal carbanionic centres by an adjacent sulphur 3d-orbital Journal of the Chemical Society D: Chemical Communications. 96-98. DOI: 10.1039/C29700000096  1
1970 Strausz O, Norstrom RJ, Salahub D, Gosavi RK, Gunning HE, Csizmadia IG. Mercury 6(3P1) photosensitization of mono- and difluoroethylenes. Correlation of mechanism with calculated molecular orbital energy levels Journal of the American Chemical Society. 92: 6395-6402. DOI: 10.1021/Ja00725A001  1
1970 HOPKINSON AC, YATES K, CSIZMADIA IG. ChemInform Abstract: AB-INITIO-LCAO-MO-SCF-BERECHNUNG VON AMEISENSAEURE DES FORMIAT-ANIONS UND VON PROTONIERTER AMEISENSAEURE Chemischer Informationsdienst. Organische Chemie. 1: no-no. DOI: 10.1002/Chin.197020033  0.36
1969 Hopkinson AC, McClelland RA, Yates K, Csizmadia IG. An attempted application of the extended hückel molecular orbital approach to reactions involving charged species Theoretical Chemistry Accounts. 13: 65-78. DOI: 10.1007/Bf00527320  0.48
1968 Hopkinson AC, Holbrook NK, Yates K, Csizmadia IG. Theoretical Study on the Proton Affinity of Small Molecules Using Gaussian Basis Sets in the LCAO–MO–SCF Framework The Journal of Chemical Physics. 49: 3596-3601. DOI: 10.1063/1.1670639  0.36
1968 Robb MA, Csizmadia IG. Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Gaussian type functions - IV. Preliminary investigations on formamide Theoretica Chimica Acta. 10: 269-284. DOI: 10.1007/Bf00529348  1
1967 Csizmadia IG, Harrison MC, Moskowitz JW, Sutcliffe BT. Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Graussian type functions Theoretica Chimica Acta. 7: 156. DOI: 10.1007/BF01151918  1
1967 Seung SS, Harrison MC, Csizmadia IG. Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with gaussian type functions - Part III. Atomic calculations Theoretica Chimica Acta. 8: 281-284. DOI: 10.1007/Bf00528171  1
1966 Sidhu KS, Csizmadia IG, Strausz OP, Gunning HE. The reactions of sulfur atoms. VII. The ultraviolet spectrum, the photolysis, and the mercury sensitization of carbonyl sulfide Journal of the American Chemical Society. 88: 2412-2417. DOI: 10.1021/Ja00963A009  1
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