| Year |
Citation |
Score |
| 2021 |
Chiovini B, Pálfi D, Majoros M, Juhász G, Szalay G, Katona G, Szőri M, Frigyesi O, Lukácsné Haveland C, Szabó G, Erdélyi F, Máté Z, Szadai Z, Madarász M, Dékány M, ... Csizmadia IG, et al. Theoretical Design, Synthesis, and In Vitro Neurobiological Applications of a Highly Efficient Two-Photon Caged GABA Validated on an Epileptic Case. Acs Omega. 6: 15029-15045. PMID 34151084 DOI: 10.1021/acsomega.1c01164 |
0.759 |
|
| 2020 |
Hadjadj R, Csizmadia IG, Mizsey P, Jensen SK, Viskolcz B, Fiser B. Water enhanced mechanism for CO2 – Methanol conversion Chemical Physics Letters. 746: 137298. DOI: 10.1016/J.Cplett.2020.137298 |
0.309 |
|
| 2019 |
Mucsi Z, Chass GA, Csizmadia IG. Reply to the 'Comment on "Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory"' by S. A. Glover, Phys. Chem. Chem. Phys., 2019, 21, 18012. Physical Chemistry Chemical Physics : Pccp. 21: 25513-25517. PMID 31712790 DOI: 10.1039/C9Cp00152B |
0.718 |
|
| 2019 |
Hamid AKM, Salvatore JC, Wang K, Murahari P, Guljas A, Rágyanszki A, Owen M, Jójárt B, Szőri M, Csizmadia IG, Viskolcz B, Fiser B. Oxidatively-mediated in silico epimerization of a highly amyloidogenic segment in the human calcitonin hormone (hCT). Computational Biology and Chemistry. 80: 259-269. PMID 31048244 DOI: 10.1016/J.Compbiolchem.2019.04.005 |
0.795 |
|
| 2019 |
Jancsó A, Kovács E, Cseri L, Rózsa BJ, Galbács G, Csizmadia IG, Mucsi Z. Synthesis and spectroscopic characterization of novel GFP chromophore analogues based on aminoimidazolone derivatives. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 218: 161-170. PMID 30986708 DOI: 10.1016/J.Saa.2019.03.111 |
0.768 |
|
| 2019 |
Reizer E, Csizmadia IG, Palotás ÁB, Viskolcz B, Fiser B. Formation Mechanism of Benzo(a)pyrene: One of the Most Carcinogenic Polycyclic Aromatic Hydrocarbons (PAH). Molecules (Basel, Switzerland). 24. PMID 30884744 DOI: 10.3390/molecules24061040 |
0.794 |
|
| 2018 |
Kovács E, Rózsa B, Csomos A, Csizmadia IG, Mucsi Z. Amide Activation in Ground and Excited States. Molecules (Basel, Switzerland). 23. PMID 30400217 DOI: 10.3390/Molecules23112859 |
0.79 |
|
| 2018 |
Pálfi D, Chiovini B, Szalay G, Kaszás A, Turi GF, Katona G, Ábrányi-Balogh P, Szőri M, Potor A, Frigyesi O, Lukácsné Haveland C, Szadai Z, Madarász M, Vasanits-Zsigrai A, Molnár-Perl I, ... ... Csizmadia IG, et al. High efficiency two-photon uncaging coupled by the correction of spontaneous hydrolysis. Organic & Biomolecular Chemistry. PMID 29497727 DOI: 10.1039/C8Ob00025E |
0.764 |
|
| 2018 |
Villar JJS, Negm L, Rágyanszki A, Setiadi DH, Valdez ARL, Viskolcz B, Csizmadia IG. A prelude to building mathematical models for polypeptide folding: analysis on the conformational potential energy hypersurface cross-sections of N-acetyl-glycyl-glycine-N′-methylamide Canadian Journal of Chemistry. 96: 912-921. DOI: 10.1139/Cjc-2018-0017 |
0.364 |
|
| 2018 |
Villar JJS, Valdez ARL, Setiadi DH, Csizmadia IG, Viskolcz B, Rágyanszki A. An improved two-rotor function for conformational potential energy surfaces of 20 amino acid diamides Canadian Journal of Chemistry. 96: 58-71. DOI: 10.1139/Cjc-2017-0571 |
0.358 |
|
| 2018 |
Foo L, Surányi A, Guljas A, Szőri M, Villar JJ, Viskolcz B, Csizmadia IG, Rágyanszki A, Fiser B. Formation of acetamide in interstellar medium Molecular Astrophysics. 13: 1-5. DOI: 10.1016/J.Molap.2018.06.002 |
0.356 |
|
| 2018 |
Yu CP, Gerlei KZ, Rágyanszki A, Jensen SJK, Viskolcz B, Csizmadia IG. Reactivity of Ala-Gly dipeptide with β-turn secondary structure Chemical Physics Letters. 692: 402-406. DOI: 10.1016/J.Cplett.2017.12.057 |
0.38 |
|
| 2018 |
Boros RZ, Rágyanszki A, Csizmadia IG, Fiser B, Guljas A, Farkas L, Viskolcz B. Industrial application of molecular computations on the dimerization of methylene diphenyl diisocyanate Reaction Kinetics, Mechanisms and Catalysis. 124: 1-14. DOI: 10.1007/S11144-018-1385-1 |
0.375 |
|
| 2017 |
Owen MC, Csizmadia IG, Viskolcz B, Strodel B. Protein Stability and Unfolding Following Glycine Radical Formation. Molecules (Basel, Switzerland). 22. PMID 28422069 DOI: 10.3390/molecules22040655 |
0.594 |
|
| 2017 |
Villar JJS, Valdez ARL, Setiadi DH, Fiser B, Viskolcz B, Csizmadia IG, Rágyanszki A. Dimension reduction in conformational analysis: a two-rotor mathematical model of amino acid diamide conformational potential energy surface Canadian Journal of Chemistry. 95: 830-836. DOI: 10.1139/Cjc-2017-0124 |
0.398 |
|
| 2016 |
Owen MC, Strodel B, Csizmadia IG, Viskolcz B. Radical Formation Initiates Solvent-Dependent Unfolding and β-Sheet Formation in a Model Helical Peptide. The Journal of Physical Chemistry. B. PMID 27169334 DOI: 10.1021/Acs.Jpcb.6B00174 |
0.631 |
|
| 2016 |
Fiser B, Mucsi Z, Gómez-Bengoa E, Viskolcz B, Knak Jensen SJ, Csizmadia IG. Reply to comment on “Radicalicity: A scale to compare reactivities of radicals” Chemical Physics Letters. 654: 141. DOI: 10.1016/J.Cplett.2016.04.035 |
0.543 |
|
| 2016 |
Szaniszló S, Csizmadia IG, Perczel A. How weak an acid can be? Variations of H-bond and/or van der Waals Interaction of Weak Acids Structural Chemistry. 28: 371-378. DOI: 10.1007/S11224-016-0888-5 |
0.318 |
|
| 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 |
0.71 |
|
| 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 |
0.398 |
|
| 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 |
0.359 |
|
| 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 |
0.606 |
|
| 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 |
0.788 |
|
| 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 |
0.385 |
|
| 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 |
0.339 |
|
| 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 |
0.358 |
|
| 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 |
0.318 |
|
| 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 |
0.397 |
|
| 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 |
0.723 |
|
| 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 |
0.397 |
|
| 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 |
0.707 |
|
| 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 |
0.334 |
|
| 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 |
0.378 |
|
| 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: 2569-80. PMID 26592103 DOI: 10.1021/ct300059f |
0.56 |
|
| 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 |
0.698 |
|
| 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 |
0.811 |
|
| 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 |
0.346 |
|
| 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 |
0.391 |
|
| 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 |
0.31 |
|
| 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 |
0.399 |
|
| 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 |
0.388 |
|
| 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 |
0.815 |
|
| 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 |
0.672 |
|
| 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 |
0.655 |
|
| 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 |
0.714 |
|
| 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 |
0.702 |
|
| 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 |
0.367 |
|
| 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 |
0.365 |
|
| 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 |
0.306 |
|
| 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 |
0.321 |
|
| 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 |
0.432 |
|
| 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 |
0.398 |
|
| 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 |
0.719 |
|
| 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 |
0.705 |
|
| 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 |
0.369 |
|
| 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 |
0.711 |
|
| 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 |
0.725 |
|
| 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 |
0.749 |
|
| 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 |
0.404 |
|
| 2008 |
Szori M, Csizmadia IG, Viskolcz B. Nonenzymatic Pathway of PUFA Oxidation. A First-Principles Study of the Reactions of OH Radical with 1,4-Pentadiene and Arachidonic Acid. Journal of Chemical Theory and Computation. 4: 1472-9. PMID 26621433 DOI: 10.1021/ct800127a |
0.652 |
|
| 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 |
0.724 |
|
| 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 |
0.706 |
|
| 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 |
0.352 |
|
| 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 |
0.358 |
|
| 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 |
0.323 |
|
| 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 |
0.805 |
|
| 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 |
0.768 |
|
| 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 |
0.781 |
|
| 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 |
0.783 |
|
| 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 |
0.724 |
|
| 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 |
0.737 |
|
| 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 |
0.38 |
|
| 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 |
0.327 |
|
| 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 |
0.345 |
|
| 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: 1575-86. PMID 26627028 DOI: 10.1021/Ct600140B |
0.722 |
|
| 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 |
0.354 |
|
| 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 |
0.308 |
|
| 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 |
0.793 |
|
| 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 |
0.344 |
|
| 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 |
0.708 |
|
| 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 |
0.315 |
|
| 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 |
0.336 |
|
| 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 |
0.336 |
|
| 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 |
0.362 |
|
| 2006 |
Viskolcz B, Fejer SN, Szori M, Csizmadia IG. Thermodynamic functions of conformational changes I. A comparative first principles study of 1,2-disubstituted ethanes Molecular Physics. 104: 795-803. DOI: 10.1080/00268970500417242 |
0.4 |
|
| 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 |
0.388 |
|
| 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 |
0.796 |
|
| 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 |
0.397 |
|
| 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 |
0.725 |
|
| 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 |
0.388 |
|
| 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 |
0.395 |
|
| 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 |
0.434 |
|
| 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 |
0.32 |
|
| 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 |
0.415 |
|
| 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 |
0.382 |
|
| 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 |
0.305 |
|
| 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 |
0.385 |
|
| 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 |
0.359 |
|
| 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 |
0.392 |
|
| 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 |
0.349 |
|
| 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 |
0.344 |
|
| 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 |
0.401 |
|
| 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 |
0.398 |
|
| 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 |
0.377 |
|
| 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 |
0.309 |
|
| 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 |
0.334 |
|
| 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 |
0.36 |
|
| 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 |
0.43 |
|
| 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 |
0.402 |
|
| 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 |
0.332 |
|
| 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 |
0.324 |
|
| 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 |
0.33 |
|
| 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 |
0.378 |
|
| 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 |
0.368 |
|
| 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 |
0.355 |
|
| 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 |
0.381 |
|
| 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 |
0.713 |
|
| 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 |
0.328 |
|
| 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 |
0.4 |
|
| 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 |
0.384 |
|
| 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 |
0.755 |
|
| 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 |
0.71 |
|
| 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 |
0.356 |
|
| 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 |
0.341 |
|
| 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 |
0.795 |
|
| 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 |
0.326 |
|
| 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 |
0.306 |
|
| 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 |
0.716 |
|
| 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 |
0.409 |
|
| 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 |
0.415 |
|
| 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 |
0.365 |
|
| 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 |
0.322 |
|
| 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 |
0.416 |
|
| 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 |
0.327 |
|
| 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 |
0.373 |
|
| 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 |
0.41 |
|
| 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 |
0.374 |
|
| 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 |
0.398 |
|
| 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 |
0.421 |
|
| 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 |
0.418 |
|
| 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 |
0.42 |
|
| 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 |
0.357 |
|
| 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 |
0.401 |
|
| 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 |
0.349 |
|
| 2002 |
Chass GA, Sahai MA, Law JMS, Lovas S, Farkas �, Perczel A, Rivail J, Csizmadia IG. Toward a computed peptide structure database: The role of a universal atomic numbering system of amino acids in peptides and internal hierarchy of database International Journal of Quantum Chemistry. 90: 933-968. DOI: 10.1002/Qua.947 |
0.725 |
|
| 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 |
0.336 |
|
| 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 |
0.309 |
|
| 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 |
0.341 |
|
| 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 |
0.32 |
|
| 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 |
0.305 |
|
| 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 |
0.344 |
|
| 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 |
0.356 |
|
| 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 |
0.373 |
|
| 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 |
0.363 |
|
| 2000 |
Mak ML, Salpietro SJ, Enriz RD, Csizmadia IG. An exploratory ab initio study on the conformations of ethylguanidine in its neutral (CH 3 -CH 2 -NH-C(=NH)NH 2 ) and protonated (CH 3 -CH 2 -NH-C(NH 2 ) 2 ) forms Canadian Journal of Chemistry. 78: 626-641. DOI: 10.1139/Cjc-78-5-626 |
0.368 |
|
| 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 |
0.399 |
|
| 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 |
0.343 |
|
| 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 |
0.328 |
|
| 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 |
0.349 |
|
| 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 |
0.35 |
|
| 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 |
0.345 |
|
| 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 |
0.301 |
|
| 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 |
0.322 |
|
| 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 |
0.345 |
|
| 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 |
0.334 |
|
| 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 |
0.349 |
|
| 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 |
0.442 |
|
| 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 |
0.314 |
|
| 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 |
0.348 |
|
| 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 |
0.348 |
|
| 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 |
0.3 |
|
| 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 |
0.409 |
|
| 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 |
0.325 |
|
| 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 |
0.341 |
|
| 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 |
0.386 |
|
| 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 |
0.4 |
|
| 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 |
0.406 |
|
| 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 |
0.342 |
|
| 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 |
0.374 |
|
| 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 |
0.328 |
|
| 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 |
0.369 |
|
| 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 |
0.378 |
|
| 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 |
0.374 |
|
| 1998 |
Csonka GI, Éliás K, Kolossváry I, Sosa CP, Csizmadia IG. Theoretical Study of Alternative Ring Forms of α-l-Fucopyranose The Journal of Physical Chemistry A. 102: 1219-1229. DOI: 10.1021/Jp973320M |
0.397 |
|
| 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 |
0.339 |
|
| 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 |
0.337 |
|
| 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 |
0.376 |
|
| 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 |
0.379 |
|
| 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 |
0.376 |
|
| 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 |
0.364 |
|
| 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 |
0.375 |
|
| 1997 |
Perczel A, Farkas Ö, Csizmadia IG, Császar AG. Peptide models XX. Aromatic side-chain–backbone interaction in phenylalanine-containing diamide model system. A systematic search for the identification of all the ab initio conformers of N-formyl-L-phenylalanine-amide Canadian Journal of Chemistry. 75: 1120-1130. DOI: 10.1139/V97-134 |
0.406 |
|
| 1997 |
Baldoni HA, Enriz RD, Jáuregui EA, Csizmadia IG. Theoretical study on the conformations of 3-tigloyl-azadirachtol and azadirachtin derivatives Journal of Molecular Structure: Theochem. 391: 27-38. DOI: 10.1016/S0166-1280(96)04793-8 |
0.372 |
|
| 1997 |
Endrédi G, Perczel A, Farkas O, McAllister M, Csonka G, Ladik J, Csizmadia I. Peptide models XV. The effect of basis set size increase and electron correlation on selected minima of the ab initio 2D-Ramachandran map of For-Gly-NH2 and For-l-Ala-NH2 Journal of Molecular Structure: Theochem. 391: 15-26. DOI: 10.1016/S0166-1280(96)04695-7 |
0.36 |
|
| 1997 |
Csonka GI, Kolossváry I, Császár P, Éliás K, Csizmadia IG. The conformational space of selected aldo-pyrano-hexoses Journal of Molecular Structure-Theochem. 29-40. DOI: 10.1016/S0166-1280(96)04545-9 |
0.352 |
|
| 1997 |
Paizs B, Pintér I, Kovács J, Viviani W, Marsura A, Friant-Michel P, Csizmadia IG. An ab initio study on selected models of 1,2-cis-and 1,2-trans-cyclic carbamates of glucopyranosyl amine Journal of Molecular Structure-Theochem. 41-52. DOI: 10.1016/S0166-1280(96)04539-3 |
0.398 |
|
| 1997 |
Csonka GI, �li�s K, Csizmadia IG. Ab initio and density functional study of the conformational space of1C4 ?-L-fucose Journal of Computational Chemistry. 18: 330-342. DOI: 10.1002/(Sici)1096-987X(199702)18:3<330::Aid-Jcc4>3.0.Co;2-V |
0.365 |
|
| 1996 |
Perczel A, Farkas Ö, Csizmadia IG. Peptide Models. 18. Hydroxymethyl Side-Chain Induced Backbone Conformational Shifts ofl-Serine Amide. All ab Initio Conformers of For-l-Ser-NH2 Journal of the American Chemical Society. 118: 7809-7817. DOI: 10.1021/Ja960464Q |
0.376 |
|
| 1996 |
Farkas Ö, Salpietro SJ, Császár P, Csizmadia IG. Conformations of ethylbenzene (CH3CH2Ph). An ab initio study Journal of Molecular Structure: Theochem. 367: 25-31. DOI: 10.1016/S0166-1280(96)04578-2 |
0.355 |
|
| 1996 |
Farkas Ö, McAllister MA, Ma J, Perczel A, Hollósi M, Csizmadia IG. Peptide models XIX: Side-chain conformational energy surface and amide I vibrational frequencies of N-formyl-l-phenylalaninamide (For-Phe-NH2) in its γL or γinv or C7eq backbone conformation Journal of Molecular Structure: Theochem. 369: 105-114. DOI: 10.1016/S0166-1280(96)04548-4 |
0.375 |
|
| 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 |
0.303 |
|
| 1996 |
Baldoni HA, Enriz RD, Jáuregui EA, Csizmadia IG. A theoretical study on the conformations of azadirachtin Journal of Molecular Structure: Theochem. 363: 167-178. DOI: 10.1016/0166-1280(95)04434-5 |
0.375 |
|
| 1996 |
Marcoccia JF, Yates K, Csizmadia IG. An ab initio study on the protonation of formaldoxime in its ground and low-lying valence excited states. A model study for the early steps of acid-catalysed photochemical reactions Journal of Molecular Structure: Theochem. 360: 1-39. DOI: 10.1016/0166-1280(95)04377-2 |
0.407 |
|
| 1996 |
Csonka GI, Éliás K, Csizmadia IG. Relative stability of 1C4 and 4C1 chair forms of β-d-glucose: a density functional study Chemical Physics Letters. 257: 49-60. DOI: 10.1016/0009-2614(96)00508-8 |
0.325 |
|
| 1996 |
Whitfield DM, Lamba D, Tang T, Csizmadia IG. Binding properties of carbohydrate sulfamates based on ab initio 6–31 + G∗∗ calculations on N-methyl and N-ethyl sulfamate anions Carbohydrate Research. 286: 17-39. DOI: 10.1016/0008-6215(96)00032-8 |
0.406 |
|
| 1996 |
Perczel A, Farkas �, Csizmadia IG. Peptide models XVI. The identification of selected HCO?L?SER?NH2 conformers via a systematic grid search usingab initio potential energy surfaces Journal of Computational Chemistry. 17: 821-834. DOI: 10.1002/(Sici)1096-987X(199605)17:7<821::Aid-Jcc6>3.0.Co;2-U |
0.334 |
|
| 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 |
0.317 |
|
| 1995 |
McAllister M, Endredi G, Ladik J, Viviani W, Perczel A, Csaszarau P, Rivail J, Csizmadia I. Peptide models XI. Substitution effects on peptide chains. The magnitude of side-chain–backbone interactions in oligopeptides HCO-(NHCHRCO)n-NH2 for R=CH3. An ab initio study Canadian Journal of Chemistry. 73: 1563-1572. DOI: 10.1139/V95-194 |
0.373 |
|
| 1995 |
Perczel A, Csizmadia IG. Searching for the simplest structural units to describe the three-dimensional structure of proteins International Reviews in Physical Chemistry. 14: 127-168. DOI: 10.1080/01442359509353307 |
0.324 |
|
| 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 |
0.327 |
|
| 1995 |
Perczel A, Farkas O, Csizmadia IG. PEPTIDE MODELS. 17. The role of the water molecule in peptide folding. An ab initio study on the right-handed helical conformations of N-formylglycinamide and N-formyl-L-alaninamide monohydrates [H(CONH-CHR-CONH)H.H2O; R = H or CH3] Journal of the American Chemical Society. 117: 1653-1654. DOI: 10.1021/Ja00110A028 |
0.326 |
|
| 1995 |
Mestres J, Duran M, Bertrán J, Csizmadia I. The effect of substituents on the deprotonation energy of selected primary, secondary and tertiary alcohols Journal of Molecular Structure: Theochem. 358: 229-249. DOI: 10.1016/0166-1280(95)04353-5 |
0.34 |
|
| 1995 |
Perczel A, Endrédi G, McAllister MA, Farkas Ö, Császár P, Ladik J, Csizmadia IG. Peptide models VII The ending of the right-handed helices in oligopeptides [For-(Ala)n-NH2 for 2 ⩽ n ⩽ 4] and in proteins Journal of Molecular Structure: Theochem. 331: 5-10. DOI: 10.1016/0166-1280(94)03972-N |
0.356 |
|
| 1995 |
Farkas Ö, Perczel A, Marcoccia J, Hollósi M, Csizmadia I. Peptide models XIII. Side-chain conformational energy surface E = E(χ1, χ2) of in its γL or C7eq backbone conformation Journal of Molecular Structure: Theochem. 331: 27-36. DOI: 10.1016/0166-1280(94)03929-F |
0.369 |
|
| 1995 |
Csonka GI, Anh N, Ángyán J, Csizmadia IG. Ab initio and DFT investigations of intramolecular hydrogen bonding in 1,2-ethanediol Chemical Physics Letters. 245: 129-135. DOI: 10.1016/0009-2614(95)00979-E |
0.389 |
|
| 1995 |
Csonka GI, Csizmadia IG. Density functional conformational analysis of 1,2-ethanediol Chemical Physics Letters. 243: 419-428. DOI: 10.1016/0009-2614(95)00846-V |
0.341 |
|
| 1994 |
Whitfield DM, Douglas SP, Tang T, Csizmadia IG, Pang HY, Moolten FL, Krepinsky JJ. Differential reactivity of carbohydrate hydroxyls in glycosylations. II. The likely role of intramolecular hydrogen bonding on glycosylation reactions. Galactosylation of nucleoside 5′-hydroxyls for the syntheses of novel potential anticancer agents Canadian Journal of Chemistry. 72: 2225-2238. DOI: 10.1139/V94-284 |
0.342 |
|
| 1994 |
Innes EA, Csizmadia IG, Rivail J, Loos M, Kucsman Á. Conformationally induced and conjugatively amplified doubly degenerate uneven sulfuranes Canadian Journal of Chemistry. 72: 2153-2158. DOI: 10.1139/V94-273 |
0.384 |
|
| 1994 |
Perczel A, McAllister MA, Császár P, Csizmadia IG. Peptide models. IX. A complete conformational set of For-Ala-Ala-NH2 from ab inito computations Canadian Journal of Chemistry. 72: 2050-2070. DOI: 10.1139/V94-262 |
0.42 |
|
| 1994 |
Tang T, Whitfield DM, Douglas SP, Krepinsky JJ, Csizmadia IG. Differential reactivity of carbohydrate hydroxyls in glycosylations. III. Structure, stability, and reactivity of 2′-deoxycytidine model compound-BF3 complexes Canadian Journal of Chemistry. 72: 1803-1815. DOI: 10.1139/V94-229 |
0.349 |
|
| 1994 |
Endredi G, Liegener C, McAllister MA, Perczel A, Ladik J, Csizmadia IG. Peptide models 8. The use of a modified Romberg formalism for the extrapolation of molecular properties from oligomers to polymers. Polyalanine diamide in its “extended like” or (βL)n or (C5)n conformation Journal of Molecular Structure: Theochem. 306: 1-7. DOI: 10.1016/0166-1280(94)80198-3 |
0.318 |
|
| 1994 |
Tang T, Lew CS, Cui Y, Capon B, Csizmadia IG. A theoretical study of substituted norcaradiene with some strong electron withdrawing groups at position 7 Journal of Molecular Structure: Theochem. 305: 149-164. DOI: 10.1016/0166-1280(94)80150-9 |
0.369 |
|
| 1994 |
Csonka GI, Loos M, Kucsman Á, Csizmadia IG. Ab initio study of the energy hypersurface of uneven sulfuranes Chemical Physics Letters. 230: 203-208. DOI: 10.1016/0009-2614(94)01155-9 |
0.404 |
|
| 1993 |
Loos M, Rivail J, Kucsman Á, Csizmadia IG. Constitutionally Symmetric, Structurally Uneven Sulfuranes. A Theoretical Study Phosphorus, Sulfur, and Silicon and the Related Elements. 74: 441-442. DOI: 10.1080/10426509308038154 |
0.324 |
|
| 1993 |
Viviani W, Rivail JL, Perczel A, Csizmadia IG. Peptide models. 3. Conformational potential energy hypersurface of formyl-L-valinamide Journal of the American Chemical Society. 115: 8321-8329. DOI: 10.1021/Ja00071A046 |
0.319 |
|
| 1993 |
Liegener CM, Endredi G, McAllister MA, Perczel A, Ladik J, Csizmadia IG. Use of a modified Romberg formalism for the extrapolation of molecular properties from oligomers to polymers. Polyalanine diamide in its (.gamma.L)n or (C7)n conformation Journal of the American Chemical Society. 115: 8275-8277. DOI: 10.1021/Ja00071A041 |
0.347 |
|
| 1993 |
Perczel A, McAllister MA, Csaszar P, Csizmadia IG. Peptide models 6. New .beta.-turn conformations from ab initio calculations confirmed by x-ray data of proteins Journal of the American Chemical Society. 115: 4849-4858. DOI: 10.1021/Ja00064A053 |
0.393 |
|
| 1993 |
Van Alsenoy C, Cao M, Newton SQ, Teppen B, Perczel A, Csizmadia IG, Momany FA, Schäfer L. Conformational analysis and structural study by ab initio gradient geometry optimizations of the model tripeptide N-formyl L-alanyl L-alanine amide Journal of Molecular Structure: Theochem. 286: 149-163. DOI: 10.1016/0166-1280(93)87160-F |
0.386 |
|
| 1993 |
Perczel A, Csizmadia IG. A complete set of conformational elements defining secondary structures of proteins Journal of Molecular Structure: Theochem. 286: 75-85. DOI: 10.1016/0166-1280(93)87154-6 |
0.319 |
|
| 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 |
0.326 |
|
| 1993 |
Janoschek R, Csizmadia IG. Critical points of the conformational potential energy surface of carbonic acid: H2CO3 Journal of Molecular Structure. 300: 637-645. DOI: 10.1016/0022-2860(93)87052-B |
0.336 |
|
| 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 |
0.37 |
|
| 1992 |
Tang T, Whitfield DM, Douglas SP, Krepinsky JJ, Csizmadia IG. Differential reactivity of carbohydrate hydroxyls in glycosylations. I. Intramolecular interaction of the 5′-hydroxyl group with the heteroaromatic base in a model compound of 2′-deoxycytidine Canadian Journal of Chemistry. 70: 2434-2448. DOI: 10.1139/V92-309 |
0.418 |
|
| 1992 |
Lagowski J, Csizmadia I, Vancso G. Polystyrene models Journal of Molecular Structure: Theochem. 258: 341-360. DOI: 10.1016/0166-1280(92)85075-V |
0.359 |
|
| 1992 |
Tang T, Csizmadia I, Pataki L, Venter R, Ward C. A theoretical model investigation of the oxygen-electrode processes of an acidic hydrogen-oxygen fuel cell Journal of Molecular Structure: Theochem. 276: 97-115. DOI: 10.1016/0166-1280(92)80025-H |
0.34 |
|
| 1992 |
Lagowski JB, Csizmadia IG, Vancso GJ. Polystyrene models. II. Ab initio study of isobutylbenzene International Journal of Quantum Chemistry. 43: 595-623. DOI: 10.1002/Qua.560430502 |
0.382 |
|
| 1991 |
Perczel A, Angyan JG, Kajtar M, Viviani W, Rivail JL, Marcoccia JF, Csizmadia IG. Peptide models. 1. Topology of selected peptide conformational potential energy surfaces (glycine and alanine derivatives) Journal of the American Chemical Society. 113: 6256-6265. DOI: 10.1021/Ja00016A049 |
0.303 |
|
| 1991 |
Wang F, Winnik MA, Peterson MR, Csizmadia IG. Ab initio study on thermal dissociation of diazo compounds Journal of Molecular Structure: Theochem. 232: 203-210. DOI: 10.1016/0166-1280(91)85255-6 |
0.423 |
|
| 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 |
0.348 |
|
| 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 |
0.301 |
|
| 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 |
0.386 |
|
| 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 |
0.337 |
|
| 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 |
0.35 |
|
| 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 |
0.343 |
|
| 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 |
0.388 |
|
| 1989 |
Martin PS, Yates K, Csizmadia IG. A theoretical study of adiabatic proton transfer to simple substituted acetylenes In Their Ground And Excited States Canadian Journal of Chemistry. 67: 2178-2187. DOI: 10.1139/V89-338 |
0.353 |
|
| 1989 |
Farah SF, McClelland RA, Peterson MR, Csizmadia IG. Molecular structure and relative proton and electron affinities of isomeric nitroimidazoles Canadian Journal of Chemistry. 67: 1666-1671. DOI: 10.1139/V89-255 |
0.402 |
|
| 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 |
0.349 |
|
| 1989 |
Martin PS, Yates K, Csizmadia IG. A theoretical study of excited state proton transfer to phenylacetylene and within o-hydroxy-phenylacetylene Journal of Molecular Structure: Theochem. 183: 279-290. DOI: 10.1016/0166-1280(89)80009-0 |
0.308 |
|
| 1988 |
Yates K, Martin P, Csizmadia IG. Theoretical study of acid-catalyzed hydration of ground and excited state acetylenes Pure and Applied Chemistry. 60: 205-207. DOI: 10.1351/Pac198860020205 |
0.364 |
|
| 1988 |
Martin PS, Yates K, Csizmadia IG. A theoretical overview of adiabatic proton transfer to HCCH in the 1Σg+ ground and 1,3Au excited states Journal of Molecular Structure: Theochem. 165: 356-363. DOI: 10.1016/0166-1280(88)87032-5 |
0.348 |
|
| 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 |
0.412 |
|
| 1988 |
Lefcourt M, Merritt C, Peterson M, Csizmadia I. Ab initio SCF calculations of 3P Mg and Be atom activation of methane Journal of Molecular Structure: Theochem. 181: 315-324. DOI: 10.1016/0166-1280(88)80498-6 |
0.38 |
|
| 1988 |
Frank Marcoccia J, Csizmadia IG, Yates P, Krepinsky JJ. An ab initio study of model compounds of fecapentaenes Journal of Molecular Structure: Theochem. 167: 359-394. DOI: 10.1016/0166-1280(88)80239-2 |
0.422 |
|
| 1988 |
Martin PS, Yates K, Csizmadia IG. A theoretical study of proton transfer to excited state HCN Journal of Molecular Structure: Theochem. 167: 307-319. DOI: 10.1016/0166-1280(88)80234-3 |
0.339 |
|
| 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 |
0.328 |
|
| 1987 |
Angyan JG, Poirier RA, Kucsman A, Csizmadia IG. Bonding between nonbonded sulfur and oxygen atoms in selected organic molecules (a quantum chemical study) Journal of the American Chemical Society. 109: 2237-2245. DOI: 10.1021/Ja00242A001 |
0.547 |
|
| 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 |
0.302 |
|
| 1987 |
Sylvain MG, Csizmadia I. Average dipole polarizabilities from the unsold approximation and ab initio data Chemical Physics Letters. 136: 575-582. DOI: 10.1016/0009-2614(87)80521-3 |
0.313 |
|
| 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 |
0.346 |
|
| 1986 |
Csizmadia I. Ab initio potential energy surfaces for studying conformational changes and organic reactions Journal of Molecular Structure: Theochem. 138: 1-11. DOI: 10.1016/0166-1280(86)87002-6 |
0.317 |
|
| 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 |
0.553 |
|
| 1985 |
Peterson MR, Csizmadia IG. A standard geometrical model for compounds of the main group elements H through I Journal of Molecular Structure: Theochem. 123: 399-412. DOI: 10.1016/0166-1280(85)80181-0 |
0.361 |
|
| 1985 |
Ángyán J, Kucsman Á, Poirier R, Csizmadia I. Intramolecular sulfur—oxygen interaction: An ab initio conformational study of (Z)-3-fluorothio-2-propenal Journal of Molecular Structure: Theochem. 123: 189-201. DOI: 10.1016/0166-1280(85)80163-9 |
0.604 |
|
| 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 |
0.544 |
|
| 1985 |
Jones WH, Mezey PG, Csizmadia IG. Proton transfer in the ethylene—hydronium ion complex Journal of Molecular Structure: Theochem. 121: 85-92. DOI: 10.1016/0166-1280(85)80046-4 |
0.387 |
|
| 1985 |
THEODORAKOPOULOS G, PETSALAKIS ID, CSIZMADIA IG, ROBB MA. ChemInform Abstract: THEORETICAL AND EXPERIMENTAL IONIZATION POTENTIALS OF DIMETHYL SULFIDE AND DIMETHYL SULFOXIDE. THE EFFECT OF SUBSTITUENTS R ON THE SULFUR ESCA SHIFTS IN THE SERIES R2S, R2SO, R2SO2 Chemischer Informationsdienst. 16. DOI: 10.1002/Chin.198512042 |
0.476 |
|
| 1985 |
PATAKI L, MADY A, VENTER RD, POIRIER RA, CSIZMADIA IG. ChemInform Abstract: A THEORETICAL MODEL INVESTIGATION OF THE HYDROGEN-ELECTRODE PROCESSES OF AN ALKALINE HYDROGEN-OXYGEN FUEL CELL Chemischer Informationsdienst. 16. DOI: 10.1002/Chin.198508018 |
0.508 |
|
| 1984 |
McCaffrey JG, Poirier RA, Ozin GA, Csizmadia IG. Ab initio self-consistent field calculations of lithium atom insertion into a carbon-hydrogen bond of methane The Journal of Physical Chemistry. 88: 2898-2902. DOI: 10.1021/J150657A046 |
0.579 |
|
| 1984 |
Theodorakopoulos G, Petsalakis I, Csizmadia I, Robb M. Theoretical and experimental ionization potentials of (CH3)2S and (CH3)2SO. The effect of substituents R on the sulphur ESCA shifts in the series R2S, R2SO, R2SO2 Journal of Molecular Structure: Theochem. 110: 381-387. DOI: 10.1016/0166-1280(84)80087-1 |
0.495 |
|
| 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 |
0.545 |
|
| 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 |
0.548 |
|
| 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 |
0.56 |
|
| 1984 |
Poirier RA, Daudel R, Kari RE, Csizmadia IG. Ab initio calculations on sulfur-containing compounds. II. One-electron properties of H2S International Journal of Quantum Chemistry. 25: 411-421. DOI: 10.1002/Qua.560250211 |
0.555 |
|
| 1983 |
Toyonaga B, Peterson MR, Schmid GH, Csizmadia I. An ab initio study of halogen-olefin molecular complexes Journal of Molecular Structure. 94: 363-372. DOI: 10.1016/0022-2860(83)90295-8 |
0.318 |
|
| 1983 |
Poirier RA, Demaré GR, Yates K, Csizmadia IG. Stabilities of isomeric bromonium ions C2H4Br+ Journal of Molecular Structure. 94: 137-141. DOI: 10.1016/0022-2860(83)90270-3 |
0.529 |
|
| 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 |
0.562 |
|
| 1983 |
Martin PS, Yates K, Csizmadia IG. A theoretical study on the acid catalysed hydration of excited state acetylene Theoretica Chimica Acta. 64: 117-126. DOI: 10.1007/Bf00550326 |
0.322 |
|
| 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 |
0.575 |
|
| 1983 |
POIRIER RA, DEMARE GR, YATES K, CSIZMADIA IG. ChemInform Abstract: STABILITIES OF ISOMERIC BROMONIUM IONS C2H4BR+ Chemischer Informationsdienst. 14. DOI: 10.1002/Chin.198333117 |
0.487 |
|
| 1983 |
Powell M, Peterson M, Csizmadia I. Substituent effects on the acidity of the acetylenic proton: An AB initio study Journal of Molecular Structure. 92: 323-335. DOI: 10.1002/Chin.198325066 |
0.32 |
|
| 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 |
0.525 |
|
| 1982 |
Kitaura K, Morokuma K, Csizmadia I. The electronic structure of nickel carbide Journal of Molecular Structure: Theochem. 88: 119-125. DOI: 10.1016/0166-1280(82)80114-0 |
0.349 |
|
| 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 |
0.574 |
|
| 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 |
0.54 |
|
| 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 |
0.591 |
|
| 1982 |
Zielinski TJ, Peterson MR, Csizmadia IG, Rein R. AnAb initio study on the conformations of protonated, neutral, and deprotonated amidine Journal of Computational Chemistry. 3: 62-68. DOI: 10.1002/Jcc.540030111 |
0.416 |
|
| 1982 |
Kozmutza C, Kapuy E, Robb MA, Daudel R, Csizmadia IG. Theory of lone pairs. IV. Molecular ion hole states of ten-electron hydrides. Molecular ionization potentials and proton affinities by directSCF calculations Journal of Computational Chemistry. 3: 14-22. DOI: 10.1002/Jcc.540030104 |
0.536 |
|
| 1982 |
Strausz OP, Kapuy E, Kozmutza C, Robb MA, Csizmadia IG. Geometry dependence of the proton affinities in the electronic ground, excited triplet and ionized doublet states of H2CO and H2COH+ Journal of Molecular Structure: Theochem. 89: 235-245. DOI: 10.1002/Chin.198249085 |
0.497 |
|
| 1982 |
STRAUSZ OP, KAPUY E, KOZMUTZA C, ROBB MA, CSIZMADIA IG. ChemInform Abstract: GEOMETRY DEPENDENCE OF THE PROTON AFFINITIES IN THE ELECTRONIC GROUND, EXCITED TRIPLET AND IONIZED DOUBLET STATES OF H2CO AND H2COH+ Chemischer Informationsdienst. 13. DOI: 10.1002/chin.198249085 |
0.437 |
|
| 1982 |
POIRIER RA, CONSTANTIN E, ABBE JC, PETERSON MR, CSIZMADIA IG. ChemInform Abstract: A MECHANISTIC STUDY OF THE ION-MOLECULE GAS-PHASE REACTION: CH3+ + CH4 → CH3CH2+ + H2 Chemischer Informationsdienst. 13. DOI: 10.1002/Chin.198244143 |
0.512 |
|
| 1982 |
PETERSON MR, DEMARE GR, CSIZMADIA IG, STRAUSZ OP. ChemInform Abstract: Conformations of Triplet Carbonyl Compounds: Formaldehyde, Acetaldehyde, Propionaldehyde and Acetone (UHF-Berechnungen mit STOSG-Basissatz). Chemischer Informationsdienst. 13. DOI: 10.1002/Chin.198210076 |
0.311 |
|
| 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 |
0.597 |
|
| 1981 |
Ang MH, Yates K, Csizmadia IG, Daudel R. Relationship of correlation energy and size International Journal of Quantum Chemistry. 20: 793-806. DOI: 10.1002/Qua.560200404 |
0.309 |
|
| 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 |
0.523 |
|
| 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 |
0.518 |
|
| 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 |
0.523 |
|
| 1981 |
Theodorakopoulos G, Kucsman Á, Kapovits I, Náray-Szabó G, Csizmadia IG. Minimal basis study of inner-shell ionization potentials for molecules containing sulfur: S,S-Diphenyl-N-p-Tolylsulfonyl-Sulfilimine Journal of Computational Chemistry. 2: 212-217. DOI: 10.1002/Jcc.540020212 |
0.363 |
|
| 1980 |
Hopkinson A, Lien M, Csizmadia I. An ab initio study of the structure of the 2-chloroethyl radical Chemical Physics Letters. 71: 557-562. DOI: 10.1016/0009-2614(80)80223-5 |
0.364 |
|
| 1980 |
Theodorakopoulos G, Csizmadia IG, Robb MA. Theoretical investigation of the sulphur K-LL auger energies and chemical shifts in a series of sulphur compounds Chemical Physics Letters. 69: 66-70. DOI: 10.1016/0009-2614(80)80014-5 |
0.54 |
|
| 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 |
0.544 |
|
| 1980 |
Demaré GR, Peterson MR, Csizmadia IG, Strausz OP. Conformational energy surfaces of triplet-state isomeric methyloxiranes Journal of Computational Chemistry. 1: 141-148. DOI: 10.1002/Jcc.540010206 |
0.348 |
|
| 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 |
0.401 |
|
| 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 |
0.563 |
|
| 1979 |
Strausz OP, Gosavi RK, Demaré GR, Csizmadia IG. Relaxation in torsional motion of triplet oxirane Chemical Physics Letters. 62: 339-340. DOI: 10.1016/0009-2614(79)80192-X |
0.329 |
|
| 1979 |
Mezey PG, Daudel R, Csizmadia IG. Dependence of approximateab initio molecular loge sizes on the quality of basis functions International Journal of Quantum Chemistry. 16: 1009-1019. DOI: 10.1002/Qua.560160507 |
0.326 |
|
| 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 |
0.654 |
|
| 1978 |
Goddard JD, Csizmadia IG. An analysis of Gaussian basis sets in terms of molecular one‐electron properties The Journal of Chemical Physics. 68: 2172-2183. DOI: 10.1063/1.436040 |
0.553 |
|
| 1978 |
Altmann JA, Csizmadia IG, Robb MA, Yates K, Yates P. A theoretical study concerning mechanisms of the molecular rearrangement of carbonyl compounds to oxacarbenes in the lowest triplet state Journal of the American Chemical Society. 100: 1653-1657. DOI: 10.1021/Ja00474A002 |
0.517 |
|
| 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 |
0.656 |
|
| 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 |
0.58 |
|
| 1978 |
Mezey P, Bernardi F, Csizmadia I, Strausz O. Ab initio MO calculation of the Be(23P) + CH4 reaction Chemical Physics Letters. 59: 117-120. DOI: 10.1016/0009-2614(78)85628-0 |
0.372 |
|
| 1978 |
Robb M, Theodorakopoulos G, Csizmadia I. Theoretical Auger energies using a frozen orbital approximation: The S(2p → mm′) and O(1s → mm′) Auger spectrum of SO2 Chemical Physics Letters. 57: 423-428. DOI: 10.1016/0009-2614(78)85540-7 |
0.532 |
|
| 1978 |
Strausz O, Gosavi R, Theodorakopoulos G, Csizmadia I. A preliminary investigation on the thermodynamic stability of triplet carbenoid isomers of silaethylene Chemical Physics Letters. 58: 43-46. DOI: 10.1016/0009-2614(78)80313-3 |
0.369 |
|
| 1978 |
Mezey PG, Robb MA, Yates K, Csizmadia IG. The instability of the planar structure of carbanion ?:CH2-CN Theoretica Chimica Acta. 49: 277-281. DOI: 10.1007/Bf00550037 |
0.552 |
|
| 1978 |
Go TA, Yates K, Csizmadia IG. Molecular orbitals studies on two limiting structures of conjugated vinyl cation, C4H4F+ Theoretica Chimica Acta. 49: 241-248. DOI: 10.1007/Bf00550034 |
0.322 |
|
| 1978 |
Strausz OP, Kozmutza C, Kapuy E, Robb MA, Theodorakopoulos G, Csizmadia IG. Vertical proton affinities of CH2O and CH2OH+ in their ground singlet, excited triplet and ionized doublet states Theoretica Chimica Acta. 48: 215-221. DOI: 10.1007/Bf00549020 |
0.506 |
|
| 1978 |
ALTMANN JA, CSIZMADIA IG, ROBB MA, YATES K, YATES P. ChemInform Abstract: A THEORETICAL STUDY CONCERNING MECHANISMS OF THE MOLECULAR REARRANGEMENT OF CARBONYL COMPOUNDS TO OXACARBENES IN THE LOWEST TRIPLET STATE Chemischer Informationsdienst. 9. DOI: 10.1002/Chin.197827091 |
0.523 |
|
| 1977 |
Csizmadia IG, Theodorakopoulos G, Schlegel HB, Whangbo M, Wolfe S. The balance between electronic and nuclear energy in conformational change Canadian Journal of Chemistry. 55: 986-991. DOI: 10.1139/V77-138 |
0.341 |
|
| 1977 |
Goddard JD, Csizmadia IG. A note on basis set contraction effects on one-electron properties The Journal of Chemical Physics. 67: 1281. DOI: 10.1063/1.434944 |
0.498 |
|
| 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 |
0.384 |
|
| 1977 |
Goddard JD, Csizmadia IG, Mezey PG, Kari RE. The effects of optimization and scaling of AO exponents on molecular properties The Journal of Chemical Physics. 66: 3545-3549. DOI: 10.1063/1.434387 |
0.554 |
|
| 1977 |
Mezey PG, Kari RE, Csizmadia IG. Uniform quality Gaussian basis sets The Journal of Chemical Physics. 66: 964-969. DOI: 10.1063/1.434005 |
0.301 |
|
| 1977 |
Altmann JA, Csizmadia IG, Yates K, Yates P. An ab initio study of the rearrangement of carbonyl compounds to oxacarbenes The Journal of Chemical Physics. 66: 298-302. DOI: 10.1063/1.433623 |
0.374 |
|
| 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 |
0.356 |
|
| 1977 |
Theodorakopoulos G, Csizmadia IG, Robb MA, Kucsman á, Kapovits I. Experimental (ESCA) and theoretical (SCF–MO) determination of the oxidation state of sulphur in bis(2-carboxyphenyl) sulphur dihydroxide dilactone J. Chem. Soc., Faraday Trans. 2. 73: 293-297. DOI: 10.1039/F29777300293 |
0.512 |
|
| 1977 |
Kari RE, Csizmadia IG. A systematic study of the ionization potentials and electron, proton, hydrogen, and hydride affinities of OHn molecules and ions Journal of the American Chemical Society. 99: 4539-4545. DOI: 10.1021/Ja00456A001 |
0.313 |
|
| 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 |
0.34 |
|
| 1977 |
Eade RH, Robb MA, Theodorakopoulos G, Csizmadia I. Calculation of sulphur L(S2p)-MM Auger energies of H2S Chemical Physics Letters. 52: 526-529. DOI: 10.1016/0009-2614(77)80501-0 |
0.536 |
|
| 1977 |
Strausz O, Robb M, Theodorakopoulos G, Mezey P, Csizmadia I. Calculations on the singlet-triplet energy separations of silaethylene Chemical Physics Letters. 48: 162-165. DOI: 10.1016/0009-2614(77)80240-6 |
0.554 |
|
| 1977 |
Nyburg SC, Theodorakopoulos G, Csizmadia IG. Conformations of the thiathiophthenes and related molecules - Ab initio SCF-MO calculations Theoretical Chemistry Accounts. 45: 21-32. DOI: 10.1007/Bf00551455 |
0.372 |
|
| 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 |
0.507 |
|
| 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 |
0.369 |
|
| 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 |
0.373 |
|
| 1977 |
Mezey PG, Yates K, Theodorakopoulos G, Csizmadia IG. Uniform quality gaussian basis sets for organo-silicon compounds International Journal of Quantum Chemistry. 12: 247-254. DOI: 10.1002/Qua.560120203 |
0.363 |
|
| 1977 |
Daudel R, Stephens ME, Csizmadia IG, Kozmutza C, Kapuy E, Goddard JD. Theory of lone pairs. II. A moment analysis of localized molecular orbitals in ten-electron hydrides International Journal of Quantum Chemistry. 11: 665-683. DOI: 10.1002/Qua.560110410 |
0.555 |
|
| 1977 |
Kari R, Csizmadia IG. The energetic effects ofp,d, andf Gaussian polarization functions on closed-shell AHn oxygen and sulfur hydrides International Journal of Quantum Chemistry. 11: 441-450. DOI: 10.1002/Qua.560110308 |
0.325 |
|
| 1977 |
Daudel R, Goddard JD, Csizmadia IG. A relationship between the sizes and energies of localized molecular orbitals. I. A study of selected first-row hydrides International Journal of Quantum Chemistry. 11: 137-147. DOI: 10.1002/Qua.560110111 |
0.562 |
|
| 1977 |
NYBURG SC, THEODORAKOPOULOS G, CSIZMADIA IG. ChemInform Abstract: CONFORMATIONS OF THE THIATHIOPHTHENES AND RELATED MOLECULES. AB INITIO SCF-MO CALCULATIONS Chemischer Informationsdienst. 8. DOI: 10.1002/Chin.197737055 |
0.363 |
|
| 1976 |
Mezey PG, Kresge AJ, Csizmadia IG. A theoretical study on the stereochemistry and protonation of −:CH2—NO2 Canadian Journal of Chemistry. 54: 2526-2533. DOI: 10.1139/V76-358 |
0.305 |
|
| 1976 |
Strausz OP, Gosavi RK, Denes AS, Csizmadia IG. Mechanism of the Wolff rearrangement. 6. Ab initio molecular orbital calculations on the thermodynamic and kinetic stability of the oxirene molecule Journal of the American Chemical Society. 98: 4784-4786. DOI: 10.1021/Ja00432A016 |
0.356 |
|
| 1976 |
Altmann J, Csizmadia I, Yates K. An ab initio study of the structures of ethylidene Chemical Physics Letters. 41: 500-502. DOI: 10.1016/0009-2614(76)85403-6 |
0.338 |
|
| 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 |
0.568 |
|
| 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 |
0.542 |
|
| 1975 |
Daudel R, Mezey PG, Goddard JD, Csizmadia IG. A Relationship between the Sizes and Energies of Atomic Orbitals Canadian Journal of Chemistry. 53: 3739-3746. DOI: 10.1139/V75-541 |
0.539 |
|
| 1975 |
Wolfe S, Schlegel HB, Csizmadia IG, Bernardi F. The Structure of Acetaldehyde Enolate Anion Canadian Journal of Chemistry. 53: 3365-3370. DOI: 10.1139/V75-480 |
0.409 |
|
| 1975 |
Bernardi F, Csizmadia IG, Schlegel HB, Wolfe S. On the π-Donating Abilities of Sulfur and Oxygen. A Comparative Quantum Chemical Investigation of the Static and Dynamic Properties and Gas Phase Acidities of and Canadian Journal of Chemistry. 53: 1144-1153. DOI: 10.1139/V75-159 |
0.343 |
|
| 1975 |
Mezey PG, Csizmadia IG, Strausz OP. Polarization Gaussian p Functions for the Beryllium Atom: Ab initio Calculations on BeH2 and BeH+ Canadian Journal of Physics. 53: 2512-2516. DOI: 10.1139/P75-305 |
0.321 |
|
| 1975 |
Kari RE, Mezey PG, Csizmadia IG. Quality of Gaussian basis sets: Direct optimization of orbital exponents by the method of conjugate gradients The Journal of Chemical Physics. 63: 581-585. DOI: 10.1063/1.431089 |
0.331 |
|
| 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 |
0.339 |
|
| 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 |
0.388 |
|
| 1975 |
Mezey P, Kucsman A, Theodorakopoulos G, Csizmadia IG. Theoretical conformational analysis of a simple sulphilimine model Theoretica Chimica Acta. 38: 115-119. DOI: 10.1007/Bf00581468 |
0.364 |
|
| 1975 |
Mezey PG, Lien MH, Yates K, Csizmadia IG. Optimum Gaussian basis set for the Bromine atom. Ab initio calculations on the HBr molecule Theoretica Chimica Acta. 40: 75-80. DOI: 10.1007/Bf00547915 |
0.324 |
|
| 1975 |
Csizmadia IG, Lucchini V, Modena G. Quantum chemical study of the geometries and stabilities of the two valence-tautomers of C2H2F+ Theoretica Chimica Acta. 39: 51-59. DOI: 10.1007/Bf00547786 |
0.385 |
|
| 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 |
0.573 |
|
| 1975 |
Altmann JA, Csizmadia IG, Yates K. Stereochemistry of carbene rearrangements. Correlation of ab initio molecular orbitals as an aid to the investigation of the electron redistribution mechanism Journal of the American Chemical Society. 97: 5217-5222. DOI: 10.1002/Chin.197546157 |
0.317 |
|
| 1974 |
Csizmadia IG, Duke AJ, Lucchini V, Modena G. A quantum chemical study on the relative thermodynamic stabilities of the two isomeric species of C2H3S Journal of the Chemical Society-Perkin Transactions 1. 6: 1808-1812. DOI: 10.1039/P29740001808 |
0.356 |
|
| 1974 |
Csizmadia IG, Cowley AH, Taylor MW, Wolfe S. Ab initio molecular orbital calculations on aminophosphine, H2NPH2. The stereochemistry at phosphorus Journal of the Chemical Society, Chemical Communications. 432-433. DOI: 10.1039/C39740000432 |
0.338 |
|
| 1974 |
Altmann JA, Csizmadia IG, Yates K. Ab initio study of methylcarbene and the stereochemistry of its rearrangement to ethylene Journal of the American Chemical Society. 96: 4196-4201. DOI: 10.1021/Ja00820A023 |
0.356 |
|
| 1974 |
Garratt DG, Schmid GH, Csizmadia IG. A molecular orbital study of the stereochemistry and conformational stability of tetra-coordinate selenium in the selenocyclopropane system Journal of Molecular Structure. 22: 117-123. DOI: 10.1016/0022-2860(74)80072-4 |
0.39 |
|
| 1974 |
Houlden SA, Csizmadia IG. The determination of electronic ground and singlet state wavefunctions of BH Theoretica Chimica Acta. 35: 173-181. DOI: 10.1007/Bf00546902 |
0.355 |
|
| 1974 |
Hopkinson AC, Csizmadia IG. An ab initio molecular orbital study of the protonation of amines Theoretica Chimica Acta. 34: 93-103. DOI: 10.1002/Chin.197440162 |
0.357 |
|
| 1974 |
Hopkinson AC, Csizmadia IG. An Ab Initio Study of the Effect of Substituents on Protonation of the Carbonyl Group Canadian Journal of Chemistry. 52: 546-554. DOI: 10.1002/Chin.197418076 |
0.395 |
|
| 1974 |
TEL LM, WOLFE S, CSIZMADIA IG. ChemInform Abstract: NEAR-MOLECULAR HARTREE-FOCK WAVEFUNCTIONS FOR CH3O(-), CH3OH, AND CH3OH2(+) Chemischer Informationsdienst. 5. DOI: 10.1002/Chin.197413102 |
0.315 |
|
| 1973 |
Wolfe S, Tel LM, Csizmadia IG. The gauche Effect. A Theoretical Study of the Topomerization (Degenerate Racemization) and Tautomerization of Methoxide Ion Tautomer Canadian Journal of Chemistry. 51: 2423-2432. DOI: 10.1139/V73-362 |
0.367 |
|
| 1973 |
Hopkinson AC, Csizmadia IG. A Theoretical Study of the Site of Protonation of Formamide Using Non-empirical LCAO-MO-SCF Calculations Canadian Journal of Chemistry. 51: 1432-1434. DOI: 10.1139/V73-215 |
0.352 |
|
| 1973 |
Tel LM, Wolfe S, Csizmadia IG. Near‐molecular Hartree‐Fock wavefunctions for CH3O−, CH3OH, and CH3OH2+ The Journal of Chemical Physics. 59: 4047-4060. DOI: 10.1063/1.1680597 |
0.33 |
|
| 1973 |
Wolfe S, Tel LM, Haines WJ, Robb MA, Csizmadia IG. Gauche effect. Localized molecular orbitals and excited-state geometries in fluoromethanol Journal of the American Chemical Society. 95: 4863-4870. DOI: 10.1021/Ja00796A017 |
0.498 |
|
| 1973 |
Csizmadia IG, Gunning HE, Gosavi RK, Strausz OP. Mechanism of the Wolff rearrangement. V. Semiempirical molecular orbital calculations on .alpha.-diazo ketones, oxirenes, and related reaction intermediates Journal of the American Chemical Society. 95: 133-137. DOI: 10.1021/Ja00782A022 |
0.303 |
|
| 1973 |
Robb MA, Haines WJ, Csizmadia IG. Theoretical definition of the size of electron pairs and its stereochemical implications Journal of the American Chemical Society. 95: 42-48. DOI: 10.1021/Ja00782A007 |
0.474 |
|
| 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 |
0.378 |
|
| 1973 |
Houlden SA, Csizmadia IG. The use of average natural orbitals for configuration interaction calculations on the Boron Hydride molecule Theoretica Chimica Acta. 30: 209-216. DOI: 10.1007/Bf00527612 |
0.357 |
|
| 1973 |
Wolfe S, Tel LM, Csizmadia IG. Gas phase acidities of CH bonds adjacent to oxygen and to sulphur Theoretica Chimica Acta. 31: 355-358. DOI: 10.1007/Bf00527562 |
0.311 |
|
| 1973 |
Haines WJ, Csizmadia IG. An ab initio molecular orbital study on the addition reaction of triplet nitrene to ethylene Theoretica Chimica Acta. 31: 283-288. DOI: 10.1007/Bf00527555 |
0.355 |
|
| 1973 |
Hopkinson AC, Csizmadia IG. An ab initio study of the A Ac1 hydrolysis mechanism of formamide Theoretica Chimica Acta. 31: 83-89. DOI: 10.1007/Bf00527441 |
0.389 |
|
| 1973 |
Tel LM, Wolfe S, Csizmadia IG. A comparative quantum chemical study of ethylcarbonium ion and hydroxymethylcarbonium ion International Journal of Quantum Chemistry. 7: 475-490. DOI: 10.1002/Qua.560070305 |
0.315 |
|
| 1973 |
WOLFE S, TEL LM, HAINES WJ, ROBB MA, CSIZMADIA IG. ChemInform Abstract: THE GAUCHE EFFEKT, A STUDY OF LOCALIZED MOLECULAR ORBITALS AND EXCITED-STATE GEOMETRIES IN FCH2OH Chemischer Informationsdienst. 4. DOI: 10.1002/Chin.197340107 |
0.441 |
|
| 1973 |
ROBB MA, HAINES WJ, CSIZMADIA IG. ChemInform Abstract: THEORETISCHE DEFINITION DER ′GROESSE′ VON ELEKTRONENPAAREN UND IHRE STEREOCHEMISCHE BEDEUTUNG Chemischer Informationsdienst. 4: no-no. DOI: 10.1002/Chin.197311083 |
0.468 |
|
| 1972 |
Kari RE, Csizmadia IG. Configuration Interaction Wavefunctions and Computed Inversion Barriers for NH3 and CH3− The Journal of Chemical Physics. 56: 4337-4344. DOI: 10.1063/1.1677869 |
0.353 |
|
| 1972 |
Clark PA, Csizmadia IG. Ab Initio Investigation on the σ‐;π Interactions in the Electronic States of s‐trans‐1,3‐Butadiene The Journal of Chemical Physics. 56: 2755-2761. DOI: 10.1063/1.1677604 |
0.317 |
|
| 1972 |
Csizmadia IG, Cowley AH, Taylor MW, Tel LM, Wolfe S. Ab initio molecular orbital calculations on H2NPH2. The stereochemistry at nitrogen Journal of the Chemical Society, Chemical Communications. 1147-1148. DOI: 10.1039/C39720001147 |
0.349 |
|
| 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 |
0.304 |
|
| 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 |
0.342 |
|
| 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 |
0.343 |
|
| 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 |
0.33 |
|
| 1972 |
Kari RE, Csizmadia IG. Gaussian wave functions for CH3 and NH3+ International Journal of Quantum Chemistry. 6: 401-406. DOI: 10.1002/Qua.560060302 |
0.31 |
|
| 1972 |
Robb MA, Csizmadia IG. The generalized separated electron pair model. III. An application to three localization schemes for CO International Journal of Quantum Chemistry. 6: 367-382. DOI: 10.1002/Qua.560060215 |
0.495 |
|
| 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 |
0.354 |
|
| 1971 |
Robb MA, Csizmadia IG. Localized Intrapair Correlation in NH4+, NH3, NH2−, NH2−, and N3−. A Comparison of SEP Geminals, Interacting Geminals, and IEP Geminals The Journal of Chemical Physics. 54: 3646-3647. DOI: 10.1063/1.1675395 |
0.477 |
|
| 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 |
0.418 |
|
| 1971 |
Hopkinson AC, Csizmadia IG. The proton affinities of the acetylene molecule, and of the acetylide and diacetylide ions Journal of the Chemical Society D: Chemical Communications. 1291-1292. DOI: 10.1039/C29710001291 |
0.321 |
|
| 1971 |
Kari RE, Csizmadia IG. A comparison of one-electron properties calculated from Gaussian SCF and CI wavefunctions Theoretica Chimica Acta. 22: 1-10. DOI: 10.1007/Bf00527229 |
0.314 |
|
| 1971 |
Robb MA, Csizmadia IG. The generalized separated electron pair model. II. An application to NH4+, NH3, NH2?, NH2? and N3? International Journal of Quantum Chemistry. 5: 605-635. DOI: 10.1002/Qua.560050603 |
0.532 |
|
| 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 |
0.348 |
|
| 1970 |
Csizmadia IG, Kari RE, Polanyi JC, Roach AC, Robb MA. Ab InitioSCF–MO–CI Calculations for H−, H2, and H3+Using Gaussian Basis Sets The Journal of Chemical Physics. 52: 6205-6211. DOI: 10.1063/1.1672928 |
0.532 |
|
| 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 |
0.334 |
|
| 1970 |
Robb MA, Csizmadia IG. The generalized separated electron pair model. 1. An application to NH3 International Journal of Quantum Chemistry. 4: 365-387. DOI: 10.1002/Qua.560040404 |
0.556 |
|
| 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 |
0.314 |
|
| 1969 |
Csizmadia IG, Polanyi JC, Roach AC, Wong WH. Distribution of reaction products (theory). VII. D+ + H2 → DH + H+ using an ab initio potential-energy surface Canadian Journal of Chemistry. 47: 4097-4099. DOI: 10.1139/V69-681 |
0.342 |
|
| 1969 |
Rauk A, Wolfe S, Csizmadia IG. A quantum mechanical study of proton exchange in sulfoxides with retention and inversion of configuration Canadian Journal of Chemistry. 47: 113-135. DOI: 10.1139/V69-014 |
0.38 |
|
| 1969 |
Robb MA, Csizmadia IG. Peptides from Non‐Amino Acid Sources. II. A Quantum‐Chemical Study of the Isomers of Formamide The Journal of Chemical Physics. 50: 1819-1829. DOI: 10.1063/1.1671278 |
0.585 |
|
| 1969 |
Csizmadia I, Houlden S, Meresz O, Yates P. Quantum chemical interpretation of the rotational isomerism and electronic spectra of α-diazo ketones Tetrahedron. 25: 2121-2138. DOI: 10.1016/S0040-4020(01)82763-0 |
0.321 |
|
| 1969 |
Houlden S, Csizmadia I. The geometry and electronic structure of substituted Schiff's bases Tetrahedron. 25: 1137-1153. DOI: 10.1016/S0040-4020(01)82687-9 |
0.337 |
|
| 1969 |
Yates K, Klemenko SL, Csizmadia IG. The electronic spectra of carbonyl compounds—II Spectrochimica Acta Part a: Molecular Spectroscopy. 25: 765-778. DOI: 10.1016/0584-8539(69)80051-6 |
0.337 |
|
| 1969 |
Schoenborn M, Csizmadia IG. Vibrational analysis of AB initio potential energy surfaces for nitryl fluoride Acta Physica Academiae Scientiarum Hungaricae. 27: 377-390. DOI: 10.1007/Bf03156760 |
0.336 |
|
| 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 |
0.325 |
|
| 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 |
0.354 |
|
| 1968 |
Buncel E, Dolenko A, Csizmadia I, Pincock J, Yates K. A molecular orbital theory approach to the wallach rearrangement Tetrahedron. 24: 6671-6683. DOI: 10.1016/S0040-4020(01)96841-3 |
0.382 |
|
| 1968 |
Agolini F, Klemenko S, Csizmadia IG, Yates K. The electronic spectra of carbonyl compounds—I. Spectra and molecular orbital calculations for α-silyl and α-germyl ketones Spectrochimica Acta Part a: Molecular Spectroscopy. 24: 169-186. DOI: 10.1016/0584-8539(68)80023-6 |
0.329 |
|
| 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 |
0.56 |
|
| 1967 |
Kari RE, Csizmadia IG. Near‐Molecular Hartree—Fock Wavefunction for CH3+ The Journal of Chemical Physics. 46: 1817-1823. DOI: 10.1063/1.1840940 |
0.373 |
|
| 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 |
0.33 |
|
| 1966 |
Csizmadia IG. LCAO—MO–SCF Calculations on LiH Using Gaussian Basis Set The Journal of Chemical Physics. 44: 1849-1855. DOI: 10.1063/1.1726952 |
0.342 |
|
| Show low-probability matches. |
