Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Andrea Michalkova Scott"'
Autor:
Oksana Tsendra, Frances C. Hill, Leonid Gorb, Andrea Michalkova Scott, Mykola M. Ilchenko, Danuta Leszczynska, Jerzy Leszczynski, Olexandr Isayev, V. V. Lobanov, A. Daniel Boese
Publikováno v:
RSC advances. 9(62)
Adsorption energies of various nitrogen-containing compounds (specifically, 2,4,6-trinitrotoluene (TNT), 2,4-dinitrotoluene (DNT), 2,4-dinitroanisole (DNAn), and 3-nitro-1,2,4-triazole-5-one (NTO)) on the hydroxylated (001) and (100) α-quartz surfac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e01516064b10bacfa901abdc68102704
https://pubmed.ncbi.nlm.nih.gov/35540615
https://pubmed.ncbi.nlm.nih.gov/35540615
Autor:
Jerzy Leszczynski, Deborah R. Felt, Steven Larson, Anastasiia Golius, John H. Ballard, Leonid Gorb, Andrea Michalkova Scott, Frances C. Hill
Publikováno v:
Structural Chemistry. 26:1273-1280
This study focused on investigation of the tautomeric properties of nitroguanidine (NQ), an energetic material, using theoretical approaches for NQ in both the gas phase and in aqueous solution. Density functional method (M062X) was used to estimate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8a137add4b4c5475df43677b7d75e098
https://doi.org/10.1007/s11224-015-0684-7
https://doi.org/10.1007/s11224-015-0684-7
Publikováno v:
Structural Chemistry. 26:1281-1286
This study focuses on elucidating the stable forms of a new energetic material that is a member of the class of insensitive munitions (IM), 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO), including its tautomers, and anions. The geometry and proper
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a6e5930a8163f43ba29463bb17604b99
https://doi.org/10.1007/s11224-014-0526-z
https://doi.org/10.1007/s11224-014-0526-z
Autor:
S. N. Yashkin, Leonid Gorb, Jerzy Leszczynski, Frances C. Hill, Andrea Michalkova Scott, Elizabeth A. Burns
Publikováno v:
The Journal of Physical Chemistry C. 118:4774-4783
The adsorption of high nitrogen compounds (HNCs) on the selected adsorption sites of carbonaceous materials from the gas phase has been investigated by ab initio quantum chemical methods at the density functional level applying both periodic and clus
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c48537ba1814835f5777a4dad615f625
https://doi.org/10.1021/jp4121832
https://doi.org/10.1021/jp4121832
Autor:
Frances C. Hill, Oksana Tsendra, Leonid Gorb, Jerzy Leszczynski, Danuta Leszczynska, Andrea Michalkova Scott, A. Daniel Boese, Mykola M. Ilchenko
Publikováno v:
The Journal of Physical Chemistry C. 118:3023-3034
A cluster approach extended to the ONIOM methodology has been applied using several density functionals and Moller–Plesset perturbation theory (MP2) to simulate the adsorption of selected nitrogen-containing compounds [NCCs, 2,4,6-trinitrotoluene (
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3a2a194dcc3810fe71283e1701359953
https://doi.org/10.1021/jp406827h
https://doi.org/10.1021/jp406827h
Theoretical Study of the Roles of Na+ and Water on the Adsorption of Formamide on Kaolinite Surfaces
Autor:
Thomas M. Orlando, Andrea Michalkova Scott, M. Michele Dawley, Frances C. Hill, Jerzy Leszczynski
Publikováno v:
The Journal of Physical Chemistry C. 116:23992-24005
The adsorption of formamide (FA) on kaolinite surfaces and the roles of Na+ and water on the adsorption were investigated theoretically using a density functional theory. The calculations reveal that adsorbed FA is able to form stable complexes with
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::48a52419cacb8090d214402d35fe0297
https://doi.org/10.1021/jp3045324
https://doi.org/10.1021/jp3045324
Publikováno v:
Langmuir. 28:13307-13317
The adsorption of benzene, polycyclic aromatic hydrocarbons (PAHs), and nitroaromatic compounds (NACs) on the carbonaceous surfaces from the gas phase and water solution was investigated. Several different levels of theory were applied, including DFT
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c237682461291c97c8a4b9f1d59239ea
https://doi.org/10.1021/la3027286
https://doi.org/10.1021/la3027286
Autor:
Khorgolkhuu Odbadrakh, Tetyana Petrova, Andrea Michalkova Scott, Frances C. Hill, Miguel Fuentes-Cabrera, Jerzy Leszczynski, Don M. Nicholson, James P. Lewis
Publikováno v:
Journal of Molecular Modeling. 18:3363-3378
The influence of different sorption sites of isoreticular metal-organic frameworks (IRMOFs) on interactions with explosive molecules is investigated. Different connector effects are taken into account by choosing IRMOF-1(Be) (IRMOF-1 with Zn replaced
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::311f3c9bf871a443df5fd27adf36516d
https://doi.org/10.1007/s00894-011-1338-3
https://doi.org/10.1007/s00894-011-1338-3
Autor:
A. Benjamin Goins, Manoj K. Shukla, David R. Johnson, Jerzy Leszczynski, Leonid Gorb, Frances C. Hill, Andrea Michalkova Scott, Anastasiia Golius
Publikováno v:
Chemosphere. 148
The affinity of various energetic compounds for a biological membrane was investigated using experimental and computational techniques. We measured octanol-water (log(Kow)) and liposome-water (log(Klipw)) partition coefficients for the following chem
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::87827d3249d688bef09c91f8b1d8487a
https://pubmed.ncbi.nlm.nih.gov/26820779
https://pubmed.ncbi.nlm.nih.gov/26820779
Publikováno v:
Journal of molecular modeling. 21(2)
In this study thermodynamic parameters of adsorption of nitrogen containing environmental contaminants (NCCs, 2,4,6, trinitrotoluene (TNT), 2,4-dinitrotoluene (DNT), 2,4-dinitroanisole (DNAN), and 3-one-1,2,4-triazol-5-one (NTO)) interacting with the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d34ba78a9e5e50342bc20dad3cb6cb5b
https://pubmed.ncbi.nlm.nih.gov/25620422
https://pubmed.ncbi.nlm.nih.gov/25620422