Crystal structure of 4-tert-butyl-2-{2-[N-(3,3-dimethyl-2-oxobut­yl)-N-iso­propyl­carbamo­yl]phen­yl}-1-isopropyl-1H-imidazol-3-ium perchlorate

por Hordiyenko, Olga V., Zubatyuk, Roman I.
Publicado 2015

Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network

por Zubatyuk, Roman, Smith, Justin S., Leszczynski, Jerzy, Isayev, Olexandr
Publicado 2019

trans-Chloridobis­(ethane-1,2-di­amine-κ(2) N,N′)(thio­cyanato-κN)cobalt(III) diammine­tetra­kis­(thio­cyanato-κN)cromate(III)

por Rusanova, Julia A., Semenaka, Valentyna V., Zubatyuk, Roman I.
Publicado 2014

Teaching a neural network to attach and detach electrons from molecules

por Zubatyuk, Roman, Smith, Justin S., Nebgen, Benjamin T., Tretiak, Sergei, Isayev, Olexandr
Publicado 2021

Artificial intelligence-enhanced quantum chemical method with broad applicability

por Zheng, Peikun, Zubatyuk, Roman, Wu, Wei, Isayev, Olexandr, Dral, Pavlo O.
Publicado 2021

Bis(μ-4-nitro-2-{[2-(oxidometh­yl)phen­yl]imino­meth­yl}phenolato)bis­[chlorido(dimethyl sulfoxide)­iron(III)] dimethyl sulfoxide disolvate

por Chygorin, Eduard N., Rusanova, Julia A., Zubatyuk, Roman I., Shishkin, Oleg V.
Publicado 2012

Tris(2,2′-bipyridine)­copper(II) penta­cyanido­nitro­soferrate(II) methanol disolvate monohydrate

por Rusanova, Julia A., Nesterova, Oksana V., Zubatyuk, Roman I., Kozachuk, Olesia V.
Publicado 2013

Ethyl 1,6-dimethyl-2-oxo-4-(quinolin-4-yl)-1,2,3,4-tetra­hydro­pyrimidine-5-carboxyl­ate

por Zubatyuk, Roman I., Shishkin, Oleg V., Ihmels, Heiko, Lebedyeva, Iryna A., Povstyanoy, Mykhaylo V.
Publicado 2010

Tetra­kis(μ(2)-cyanido-κ(2) C:N)dicyanido­tetra­kis­[tris­(2-amino­eth­yl)amine-κ(3) N,N′,N′′,N′′′]tetra­copper(II)iron(II) bis[pentacyanidonitrosoferrate(II)] hexahydrate...

por Kozachuk, Olesia V., Rusanova, Julia A., Nesterova, Oksana V., Zubatyuk, Roman, Shishkin, Oleg V.
Publicado 2012

14-(2,3-Dichloro­phen­yl)-9,10-dimethyl­benzimidazo[1,2-a]benzo[f][1,8]naphthyridine-6-carbonitrile

por Tarasov, Andrii V., Volovnenko, Tatyana A., Zubatyuk, Roman I., Shishkin, Oleg V., Volovenko, Yulian M.
Publicado 2009

Diaqua­bis­(propane-1,3-diamine)­copper(II) bis­[diamminetetra­kis­(thio­cyanato-κN)chromate(III)] dimethyl sulfoxide octa­solvate

por Nikitina, Vitalina M., Nesterova, Oksana V., Zubatyuk, Roman I., Shishkin, Oleg V., Rusanova, Julia A.
Publicado 2011

Bis[N-(2-amino­eth­yl)ethane-1,2-diamine-κ(3) N,N′,N′′]copper(II) tris­[diamminetetra­kis­(thio­cyanato-κN)chromate(III)] thio­cyanate dimethyl sulfoxide tetra­deca­...

por Nikitina, Vitalina M., Nesterova, Oksana V., Zubatyuk, Roman I., Shishkin, Oleg V., Rusanova, Julia A.
Publicado 2011

Bis{μ(2)-2-[(2-hy­droxy­eth­yl)(meth­yl)amino]­ethano­lato}bis­(μ(3)-N-methyl-2,2′-aza­nediyldiethano­lato)tetra­kis­(thio­cyan­atato-κN)dichromium(III)dimanganese(II) dimethyl­for...

por Semenaka, Valentyna V., Nesterova, Oksana V., Kokozay, Volodymyr N., Zubatyuk, Roman I., Shishkin, Oleg V.
Publicado 2011

Chlorido­bis­(1,10-phenanthroline-κ(2) N,N′)copper(II) chlorido­(1,10-phen­anthroline-κ(2) N,N′)(pyridine-2,6-di­carboxyl­ato-κ(3) O (2),N,O (6))manganate(II) methanol monosolvate...

por Buvailo, Halyna I., Rusanova, Julia A., Makhankova, Valeriya G., Kokozay, Vladimir N., Zubatyuk, Roman I.
Publicado 2014

The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules

por Smith, Justin S., Zubatyuk, Roman, Nebgen, Benjamin, Lubbers, Nicholas, Barros, Kipton, Roitberg, Adrian E., Isayev, Olexandr, Tretiak, Sergei
Publicado 2020

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

por Smith, Justin S., Nebgen, Benjamin T., Zubatyuk, Roman, Lubbers, Nicholas, Devereux, Christian, Barros, Kipton, Tretiak, Sergei, Isayev, Olexandr, Roitberg, Adrian E.
Publicado 2019

Complexation of molecular clips containing fragments of diphenylglycoluril and benzocrown ethers with paraquat and its derivatives

por Kikot', Leonid S, Kulygina, Catherine Yu, Lyapunov, Alexander Yu, Shishkina, Svetlana V, Zubatyuk, Roman I, Bogaschenko, Tatiana Yu, Kirichenko, Tatiana I
Publicado 2017