Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Gyula Samu"'
Autor:
Gyula Samu, Béla Pukánszky, Dóra Tátraaljai, Bence Hégely, Enikő Földes, Dániel Mirkó Tilinger, Balázs Kirschweng
Publikováno v:
European Polymer Journal. 103:228-237
The stabilization effect of a flavonoid type natural antioxidant, rutin, was compared to that of quercetin in polyethylene. Additive concentrations changed between 0 and 500 ppm in several steps and also 1000 ppm Sandostab PEPQ phosphorus secondary s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1b2c91e5a557d54d9a6adb9d77cf86df
https://doi.org/10.1016/j.eurpolymj.2018.04.016
https://doi.org/10.1016/j.eurpolymj.2018.04.016
Autor:
Klara Tarcsay Petrov, Mihály Kállay, László Gyevi-Nagy, Lóránt Szegedy, Bence Hégely, Ádám Ganyecz, Bence Ladóczki, József Csóka, P. Bernát Szabó, Dávid Mester, Péter Nagy, József Csontos, Gyula Samu, Máté Farkas, Zoltán Rolik, Pál D. Mezei, István Ladjánszki
Publikováno v:
The Journal of Chemical Physics. 152:074107
MRCC is a package of ab initio and density functional quantum chemistry programs for accurate electronic structure calculations. The suite has efficient implementations of both low- and high-level correlation methods, such as second-order Møller-Ple
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2af9d12e6f159c683c23c97654d7adc9
https://doi.org/10.1063/1.5142048
https://doi.org/10.1063/1.5142048
Autor:
Mihály Kállay, Gyula Samu
Publikováno v:
The Journal of chemical physics. 146(20)
In this study we pursue the most efficient paths for the evaluation of three-center electron repulsion integrals (ERIs) over solid harmonic Gaussian functions of various angular momenta. First, the adaptation of the well-established techniques develo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0902a0ed9324efe2c90fcbebd711cce4
https://pubmed.ncbi.nlm.nih.gov/28571354
https://pubmed.ncbi.nlm.nih.gov/28571354
Publikováno v:
Journal of chemical theory and computation. 12(10)
An integral-direct, iteration-free, linear-scaling, local second-order Møller-Plesset (MP2) approach is presented, which is also useful for spin-scaled MP2 calculations as well as for the efficient evaluation of the perturbative terms of double-hybr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d56d2a83634b2b2d6d7b36f7a822ef13
https://pubmed.ncbi.nlm.nih.gov/27618512
https://pubmed.ncbi.nlm.nih.gov/27618512
Autor:
Mihály Kállay, Gyula Samu
Publikováno v:
The Journal of Chemical Physics. 149:124101
The calculation of the geometrical derivatives of three-center electron repulsion integrals (ERIs) over contracted spherical harmonic Gaussians has been optimized. We compared various methods based on the Obara–Saika, McMurchie–Davidson, Gill–H
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8c1ac05dd84ccd96cee130080e2fbae3
https://doi.org/10.1063/1.5049529
https://doi.org/10.1063/1.5049529