Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Balázs Olasz"'
Publikováno v:
The Journal of Organic Chemistry. 87:12909-12920
The lipid peroxidation end product, 4-hydroxy-2-nonenal (HNE), is a secondary mediator of oxidative stress due to its strong ability to form adducts to the side chains of lysine, histidine, and cysteine residues (Cys) at increasing reactivities. This
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e4da280088e3470cdfa07d46af792228
https://doi.org/10.1021/acs.joc.2c01487
https://doi.org/10.1021/acs.joc.2c01487
Autor:
Domonkos A. Tasi, Tibor Győri, Gábor Czakó, Dóra Papp, Balázs Olasz, Viktor Tajti, István Szabó
Publikováno v:
Physical Chemistry Chemical Physics. 22:4298-4312
We describe a composite ab initio approach to determine the best technically feasible relative energies of stationary points considering additive contributions of the CCSD(T)/complete-basis-set limit, core and post-CCSD(T) correlation, scalar relativ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7224da357142a103f8d78f3028f73ef7
https://doi.org/10.1039/c9cp04944d
https://doi.org/10.1039/c9cp04944d
Autor:
Gábor Czakó, Balázs Olasz
Publikováno v:
Physical Chemistry Chemical Physics. 21:1578-1586
We describe an analysis method which assigns geometries to stationary points along (quasi)classical trajectories. The method is applied to the F− + CH3I reaction, thereby uncovering the role of the minima and transition states in the dynamics of th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b365f4faf63fd3d6ae3f1adb0075b88a
https://doi.org/10.1039/c8cp06207b
https://doi.org/10.1039/c8cp06207b
Autor:
Gábor Czakó, Balázs Olasz
Publikováno v:
The Journal of Physical Chemistry A. 123:454-462
We report 29 stationary points for the F-(H2O) + CH3I reaction obtained by using the high-level explicitly correlated CCSD(T)-F12b method with the aug-cc-pVDZ basis set for the determination of the benchmark structures and frequencies and the aug-cc-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1a51e8289640b48d07c3ccde6158f259
https://doi.org/10.1021/acs.jpca.8b10630
https://doi.org/10.1021/acs.jpca.8b10630
Autor:
Balázs Olasz, Gábor Czakó
Publikováno v:
The Journal of Physical Chemistry A. 122:8143-8151
Mode-specific quasiclassical trajectory computations are performed for the F- + CH3I( v k = 0, 1) SN2 and proton-transfer reactions at nine different collision energies in the range of 1.0-35.3 kcal/mol using a full-dimensional high-level ab initio a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c1627a1e05603926c9823c69c2892bee
https://doi.org/10.1021/acs.jpca.8b08286
https://doi.org/10.1021/acs.jpca.8b08286
Publikováno v:
The Journal of Physical Chemistry A. 122:3353-3364
Accuracy of the different levels of electronic structure theory is frequently studied for stationary-point properties; however, little is known about the effects of the electronic structure methods and basis sets on the dynamics of chemical reactions
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::21903038ed51b91086bd01908339ef46
https://doi.org/10.1021/acs.jpca.8b00770
https://doi.org/10.1021/acs.jpca.8b00770
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Publikováno v:
The Journal of Physical Chemistry Letters. 8:2917-2923
Due to their importance in organic chemistry, the atomistic understanding of bimolecular nucleophilic substitution (SN2) reactions shows exponentially growing interest. In this publication, the effect of front-side complex (FSC) formation is uncovere
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::708978a287d48cdfc718946f12d7ea19
https://doi.org/10.1021/acs.jpclett.7b01253
https://doi.org/10.1021/acs.jpclett.7b01253
Publikováno v:
Chemical Science. 8:3164-3170
Bimolecular nucleophilic substitution (SN2) and proton transfer are fundamental processes in chemistry and F- + CH3I is an important prototype of these reactions. Here we develop the first full-dimensional ab initio analytical potential energy surfac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9ab77cb6e9285763aad82fbc6067b2db
https://doi.org/10.1039/c7sc00033b
https://doi.org/10.1039/c7sc00033b