Výsledky vyhledávání - "Pál Császár"

Can NO2+ exist in bent or cyclic forms?

Autor: R Burcl, Piotr Piecuch, Julius Gy. Papp, M.A. Zamora, Imre G. Csizmadia, András Perczel, Pál Császár, B Penke, Ödön Farkas, Anna K. Füzéry, L.L. Torday

Publikováno v: Chemical Physics Letters. 334:381-386

Calculations of NO 2 + at HF, CBS-4, CASSCF, MBPT(2), MBPT(3), and MBPT(4) theory levels, using 3-21G and 6-31G(d) basis sets, found two C 2V structures along with the linear geometry. Computations using MBPT(2) and CCSD(T) approaches and the aug-cc-

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c0a8575277a5ba10eec2317934a3f179
https://doi.org/10.1016/s0009-2614(00)01447-0

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Exploratory molecular orbital calculations on the keto and enol forms of selected antifungals and those of side-chain substituted acetophenone model compounds

Autor: Ricardo D. Enriz, Fernando Giannini, Fernando D. Suvire, Imre G. Csizmadia, Pál Császár, Susana Zacchino, Héctor A. Baldoni, A.M. Rodrı́guez

Publikováno v: Journal of Molecular Structure: THEOCHEM. 463:283-303

Conformational potential energy surfaces were generated using the semiempirical AM1 method for selected α -substituted arylpropanoids. The global minima were subjected to full AM1 geometry optimizations. Keto–enol tautomerization energies were als

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ce22ae9aa2526b4cd2b15a3ee9d7d24f
https://doi.org/10.1016/s0166-1280(98)00572-7

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Peptide models XXIV: An ab initio study on N-formyl-L-prolinamide with trans peptide bond. The existence or non-existence of αL and ϵL conformations

Autor: Ödön Farkas, Imre G. Csizmadia, Graciela N. Zamarbide, A.M. Rodrı́guez, M.A. Zamora, Ricardo D. Enriz, Pál Császár, Miklós Hollósi, Héctor A. Baldoni, Imre Jákli, Andràs Perzel, Carlos P. Sosa, Julius Gy. Papp, Ladislaus L. Torday

Publikováno v: Journal of Molecular Structure: THEOCHEM. 465:79-91

N-formyl-L-prolinamide was subjected to geometry optimization at three levels of theory: HF/3-21G, HF/6-31G (d) and B3LYP/6-31G (d). At all three levels of computation the global minimum was γ L (inverse γ -Turn) backbone conformation with two ring

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6b70d5d5feb38471f9dc34a2cb873c72
https://doi.org/10.1016/s0166-1280(98)00571-5

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Breaking and making of the S–S linkage via nucleophilic substitution

Autor: Imre G. Csizmadia, Michel Loos, Jean-Louis Rivail, András Perczel, Pál Császár, Wladia Viviani

Publikováno v: Journal of Molecular Structure: THEOCHEM. 455:107-122

The energetics of nucleophilic opening and closing of protonated disulphide bridges Download : Download full-size image has been studied for the case of two sulphur-containing (H2S and CH3SH) nucleophiles. The energetics of this reaction was compared

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::47b98816d6632c443726cbfe3765305f
https://doi.org/10.1016/s0166-1280(98)00217-6

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Conformations of ethylbenzene (CH3CH2Ph). An ab initio study

Autor: Salvatore J. Salpietro, Ödön Farkas, Pál Császár, Imre G. Csizmadia

Publikováno v: Journal of Molecular Structure: THEOCHEM. 367:25-31

The potential energy surface (PES) of ethylbenzene has been studied as a two-rotor problem: E = f ( χ 1 , χ 2 ) where χ 1 and χ 2 are the rotational angles around the two CC bonds. The computed results of ethylbenzene are compared with similar

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3047ecc9a0e3bc9e265822ae7301cfce
https://doi.org/10.1016/s0166-1280(96)04578-2

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Peptide models VII The ending of the right-handed helices in oligopeptides [For-(Ala)n-NH2 for 2 ⩽ n ⩽ 4] and in proteins

Autor: Michael A. McAllister, András Perczel, Gabor Endredi, Ödön Farkas, Imre G. Csizmadia, Janos Ladik, Pál Császár

Publikováno v: Journal of Molecular Structure: THEOCHEM. 331:5-10

The right-handed helical conformation (denoted as αL) of a single amino-acid diamide (e.g. HCONHCHCH3CO NH2) is not a minimum energy conformation on the ab initio potential energy surface. Computations performed on oligopeptides [For-(Ala)n NH

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::51750e231873c0a764bd21105a241186
https://doi.org/10.1016/0166-1280(94)03972-n

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Peptide models. IX. A complete conformational set of For-Ala-Ala-NH2 from ab inito computations

Autor: Pál Császár, András Perczel, Michael A. McAllister, Imre G. Csizmadia

Publikováno v: Canadian Journal of Chemistry. 72:2050-2070

This paper reports the complete set of minimum energy (i.e. stable) conformations of For-Ala-Ala-NH2 (containing three peptide bonds), computed by ab initio geometry optimization. A more confident structure and relative energy comparison of the 49 di

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ce7ca3841d7329be66fa0312d22fde2b
https://doi.org/10.1139/v94-262

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Peptide Models 10. Topological features of molecular mechanics and ab initio 6D-Ramachandran maps. Conformational data for Ac-l-Ala-l-Ala-l-Ala-NHMe andFor-l-Ala-l-Ala-l-Ala-NH2

Autor: Da Chuan Zhao, Ödön Farkas, Michael A. McAllister, Mary Cheung, Pál Császár, Imre G. Csizmadia, Mark E. McGovern, Tuo Jin, András Perczel

Publikováno v: Journal of Molecular Structure: THEOCHEM. 309:151-224

Of the nine legitimate diagonal Conformational minima (α d α d α d , α l α l α l , β l β l β l , β d β d , γ d γ d γ d , γ l γ l γ l , δ d δ d δ d δ d δ d δ d , ϵ d ϵ d ϵ d and ϵ l ϵ l ϵ l ) only six conformations (α d �

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e6785fabda779749ad657dd2c76f8319
https://doi.org/10.1016/0166-1280(94)80072-3

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Peptide models 5. Topological features of molecular mechanics and ab initio 4D-Ramachandran maps

Autor: Imre G. Csizmadia, Michael A. McAllister, András Perczel, Pál Császár

Publikováno v: Journal of Molecular Structure: THEOCHEM. 288:181-198

Of the nine legitimate diagonal Conformational minima (α l α l , α d α d , β l β l , γ l γ l , γ d γ d , δ l δ l , δ d δ d , ϵ l ϵ l and ϵ d ϵ d ) only six conformations (α d α d , β l β l , γ l γ l , γ d γ d , δ d δ d , a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1a3201cc8aa1e9e9e45eacec4d992137
https://doi.org/10.1016/0166-1280(93)87049-j

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Peptide models 4. Topological features of molecular mechanics and ab initio 2D-ramachandran maps

Autor: András Perczel, Imre G. Csizmadia, Pál Császár, Michael A. McAllister, Jean-Louis Rivail, Wladia Viviani

Publikováno v: Journal of Molecular Structure: THEOCHEM. 288:161-179

A complete conformational database is presented for For-Gly-NH2, For- l -Ala-NH2, Ac- l -Ala-NHMe and For- l -Val-NH2. This database has been obtained by a 'tight' optimization condition, using a 1.0 × 10−5 a.u. gradient length (r.m.s. force) crit

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::47ea2a555f6aac4e1bdcd9f2a74bd996
https://doi.org/10.1016/0166-1280(93)87048-i

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