Výsledky vyhledávání - "Frances C. Hill"

Characterization of Al-Mg-B-C films based on experimental and first-principles investigations

Autor: P.L. Scrynskyy, Sergey Dub, Leonid Gorb, Frances C. Hill, Volodymyr Ivashchenko, Jerzy Leszczynski, A. O. Kozak

Publikováno v: Surface and Coatings Technology. 309:164-171

Al-Mg-B and Al-Mg-B-C films were deposited by DC magnetron sputtering from the AlMgB 14 and B 4 C targets on silicon substrates at different discharge power densities at both the targets. The deposited films were characterized by atomic force microsc

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::392da9d86b1fdbc48190805c26200cb6
https://doi.org/10.1016/j.surfcoat.2016.07.044

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Adsorption of nitrogen-containing compounds on hydroxylated α-quartz surfaces

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

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Akademický článek

Co-design and content validity of the movement measurement in the early years (MoveMEY) tool for assessing movement behaviour of pre-school aged children

Autor: Sophie M. Phillips, Carolyn Summerbell, Kathryn R. Hesketh, Sonia Saxena, Frances C. Hillier-Brown

Publikováno v: International Journal of Behavioral Nutrition and Physical Activity, Vol 20, Iss 1, Pp 1-16 (2023)

Abstract Background Movement behaviours (physical activity, sedentary behaviour, and sleep) are important for pre-school children’s health and development. Currently, no tools with appropriate content validity exist that concurrently capture these

Externí odkaz: https://doaj.org/article/89033d352c8549798b6a1042298180c4

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In Silico Alkaline Hydrolysis of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: Density Functional Theory Investigation

Autor: Manoj K. Shukla, Dmytro M. Hovorun, Sergiy I. Okovytyy, Liudmyla K. Sviatenko, Jerzy Leszczynski, Frances C. Hill, Leonid Gorb, Danuta Leszczynska

Publikováno v: Environmental Science & Technology. 50:10039-10046

HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine), an energetic material used in military applications, may be released to the environment during manufacturing, transportation, storage, training, and disposal. A detailed investigation of a possi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d1eab4dac51b6b2cd8d1bd03b8b75f58
https://doi.org/10.1021/acs.est.5b06130

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Computational assessment of environmental hazards of nitroaromatic compounds: influence of the type and position of aromatic ring substituents on toxicity

Autor: Eugene N. Muratov, N. N. Muratov, Jerzy Leszczynski, Frances C. Hill, Luidmila N. Ognichenko, Anna P. Kosinskaya, Victor E. Kuz’min, Leonid Gorb, O. V. Tinkov

Publikováno v: Structural Chemistry. 27:191-198

This study summarizes the results of our recent QSAR and QSPR investigations on prediction of numerous aspects of environmental behavior of nitro compounds. In this study, we applied the QSAR/QSPR models previously developed by our group for virtual

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::75902358ac6a9fb6373e5272bd875b94
https://doi.org/10.1007/s11224-015-0715-4

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Computational study of nitroguanidine (NQ) tautomeric properties in aqueous solution

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

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Alkaline hydrolysis of hexahydro-1,3,5-trinitro-1,3,5-triazine: M06-2X investigation

Autor: Frances C. Hill, Sergiy I. Okovytyy, Danuta Leszczynska, Leonid Gorb, Liudmyla K. Sviatenko, Jerzy Leszczynski

Publikováno v: Chemosphere. 134:31-38

Alkaline hydrolysis mechanism of possible environmental contaminant RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine) was investigated computationally at the PCM(Pauling)/M06-2X/6-311++G(d,p) level of theory. Results obtained show that the initial deprot

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2981aab60fb359e5f829cb847014df66
https://doi.org/10.1016/j.chemosphere.2015.03.064

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Computational study of NTO (5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one) tautomeric properties in aqueous solution

Autor: Anastasiia Golius, Frances C. Hill, Jerzy Leszczynski, Andrea Michalkova Scott, Leonid Gorb

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

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