Zobrazeno 1 - 10
of 44
pro vyhledávání: '"József Csontos"'
Autor:
Guy C J Abell, Stan S Robert, Dion M F Frampton, John K Volkman, Farhan Rizwi, József Csontos, Levente Bodrossy
Publikováno v:
PLoS ONE, Vol 7, Iss 12, p e51542 (2012)
Advances in microbial ecology research are more often than not limited by the capabilities of available methodologies. Aerobic autotrophic nitrification is one of the most important and well studied microbiological processes in terrestrial and aquati
Externí odkaz:
https://doaj.org/article/000aacd46c8648cebe309d2282fc9118
Publikováno v:
The Journal of Physical Chemistry A. 123:4057-4067
The goal of this study is to give reliable and accurate thermochemical data for uracil, thymine, cytosine, and adenine. The gas-phase heats of formation of these compounds were determined with the diet-HEAT-F12 protocol, which uses explicitly correla
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::40c4dd6b7eb03f874b39dcf535e8c9a7
https://doi.org/10.1021/acs.jpca.9b02061
https://doi.org/10.1021/acs.jpca.9b02061
Publikováno v:
Nanoscale. 10:20863-20866
In this comment we show that the accuracy of a recent nano-QSAR model for toxicity predictions of metal oxide nanoparticles towards bacteria E. coli can be greatly improved. On one hand, the experimental ionization energies of metal atoms could be su
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eede3a9683ee4f6314163e77947c2a00
https://doi.org/10.1039/c8nr02377h
https://doi.org/10.1039/c8nr02377h
Publikováno v:
The Journal of Physical Chemistry A. 121:1153-1162
An accurate coupled-cluster (CC) based model chemistry was applied to calculate reliable thermochemical quantities for hydrofluorocarbon derivatives including radicals 1-fluoroethyl (CH3–CHF), 1,1-difluoroethyl (CH3–CF2), 2-fluoroethyl (CH2F–CH
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::05f61d8f1eae331eda24e80fc8a4a8f5
https://doi.org/10.1021/acs.jpca.6b12404
https://doi.org/10.1021/acs.jpca.6b12404
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
Publikováno v:
The journal of physical chemistry. A. 122(28)
Reliable heats of formation are reported for numerous fluorinated and chlorinated methane and ethane derivatives by means of an accurate thermochemical protocol, which involves explicitly correlated coupled-cluster calculations augmented with anharmo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c63e7f0f282817648d09e1c57b9df6c8
https://pubmed.ncbi.nlm.nih.gov/29939026
https://pubmed.ncbi.nlm.nih.gov/29939026
Publikováno v:
Journal of chemical theory and computation. 13(9)
A moderate-cost ab initio composite model chemistry including the explicitly correlated CCSD(T*)(F12) and conventional coupled-cluster methods up to perturbative quadruple excitations along with correlation consistent basis sets is developed. The mod
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d92084893fe86b3fe8e445391df3e8c0
https://pubmed.ncbi.nlm.nih.gov/28777574
https://pubmed.ncbi.nlm.nih.gov/28777574
Publikováno v:
The Journal of Physical Chemistry A. 118:4824-4836
A highly accurate coupled-cluster-based ab initio model chemistry has been applied to calculate the thermodynamic functions including enthalpies of formation and standard entropies for fluorinated ethane derivatives, C2HxF6-x (x = 0-5), as well as et
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::09238145c40586c1f8d6edf683f70e0f
https://doi.org/10.1021/jp503492a
https://doi.org/10.1021/jp503492a
Publikováno v:
Chem. Sci.. 5:3057-3063
Imaging photoelectron photoion coincidence (iPEPICO) spectroscopy on isolated water molecules and water dimers establishes a new route to determining the water proton affinity (PA) with unprecedented accuracy. A floating thermochemical cycle construc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b1d188c9b5de44db4756542ec5f4a86f
https://doi.org/10.1039/c4sc00791c
https://doi.org/10.1039/c4sc00791c
Publikováno v:
The Journal of Physical Chemistry A. 117:5518-5528
The primary purpose of the present study is to resolve the discrepancy that exists between the two most recently published dissociation energies for the fluorine molecule [D0(F2)] and, consequently, for the associated heats of formation of the fluori
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d2fe1e4fd55b7ed8611de26fab95fa32
https://doi.org/10.1021/jp403387n
https://doi.org/10.1021/jp403387n