5‑Amino-1,2,4-triazol-3-one Degradation by Indirect Photolysis: A Density Functional Theory Study von Sviatenko, Liudmyla K., Gorb, Leonid, Leszczynski, Jerzy

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Role of Molecular Singlet Oxygen in Photochemical Degradation of NTO: DFT Study von Sviatenko, Liudmyla K., Gorb, Leonid, Leszczynski, Jerzy

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Degradation of NTO induced by superoxide and hydroperoxyl radicals: a comprehensive DFT study von Sviatenko, Liudmyla K, Gorb, Leonid, Leszczynski, Jerzy

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Role of Hydroxyl Radical in Degradation of NTO: DFT Study von Sviatenko, Liudmyla K., Gorb, Leonid, Leszczynski, Jerzy

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NTO Degradation by Nitroreductase: A DFT Study von Sviatenko, Liudmyla K., Gorb, Leonid, Leszczynski, Jerzy

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NTO degradation by direct photolysis: DFT study von Sviatenko, Liudmyla K., Gorb, Leonid, Leszczynski, Jerzy

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Reaction of [2-(3-hetaryl-1,2,4-triazol-5-yl)phenyl]amines with ketones: a density functional theory study von Pylypenko, Olena O., Sviatenko, Liudmyla K., Shabelnyk, Kostyantin P., Kovalenko, Sergiy I., Okovytyy, Sergiy I.

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Role of Singlet Oxygen in the Degradation of Selected Insensitive Munitions Compounds: A Comprehensive, Quantum Chemical Investigation von Sviatenko, Liudmyla K, Gorb, Leonid, Leszczynska, Danuta, Okovytyy, Sergiy I, Shukla, Manoj K, Leszczynski, Jerzy

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Structure and Redox Properties of 5‑Amino-3-nitro‑1H‑1,2,4-triazole (ANTA) Adsorbed on a Silica Surface: A DFT M05 Computational Study von Sviatenko, Liudmyla K, Gorb, Leonid, Hill, Frances C, Leszczynska, Danuta, Leszczynski, Jerzy

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Synthesis and hydrolytic decomposition of 2-hetaryl[1,2,4]triazolo[1,5-c]quinazolines: DFT study von Pylypenko, Olena O., Sviatenko, Liudmyla K., Shabelnyk, Kostyantin P., Kovalenko, Sergiy I., Okovytyy, Sergiy I.

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DFT M06-2X investigation of alkaline hydrolysis of nitroaromatic compounds von Hill, Frances C., Sviatenko, Liudmyla K., Gorb, Leonid, Okovytyy, Sergiy I., Blaustein, Gail S., Leszczynski, Jerzy

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Tautomeric behavior of 1,2,4-triazole derivatives: combined spectroscopic and theoretical study von Pylypenko, Olena O., Okovytyy, Sergiy I., Sviatenko, Liudmyla K., Voronkov, Eugene O., Shabelnyk, Kostyantin P., Kovalenko, Sergiy I.

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Theoretical study of ionization and one-electron oxidation potentials of N-heterocyclic compounds von Sviatenko, Liudmyla K., Gorb, Leonid, Hill, Frances C., Leszczynski, Jerzy

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Are the reduction and oxidation properties of nitrocompounds dissolved in water different from those produced when adsorbed on a silica surface? A DFT M05-2X computational study von Sviatenko, Liudmyla K., Isayev, Olexandr, Gorb, Leonid, Hill, Frances C., Leszczynska, Danuta, Leszczynski, Jerzy

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Efficient approach for exploring the multiple-channel bimolecular interactions of conformationally flexible reagents. Epoxide ring opening reaction von Borysenko, Iryna O., Sviatenko, Liudmyla K., Okovytyy, Sergiy I., Leszczynski, Jerzy

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In Silico Alkaline Hydrolysis of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: Density Functional Theory Investigation von Sviatenko, Liudmyla K, Gorb, Leonid, Hill, Frances C, Leszczynska, Danuta, Shukla, Manoj K, Okovytyy, Sergiy I, Hovorun, Dmytro, Leszczynski, Jerzy

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Adsorption of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) on a soil organic matter. A DFT M05 computational study von Sviatenko, Liudmyla K., Gorb, Leonid, Shukla, Manoj K., Seiter, Jennifer M., Leszczynska, Danuta, Leszczynski, Jerzy

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Structure and electrochemical properties for complexes of nitrocompounds with inorganic ions: A theoretical approach von Sviatenko, Liudmyla K., Gorb, Leonid, Hill, Frances C., Leszczynska, Danuta, Leszczynski, Jerzy

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Alkaline hydrolysis of hexahydro-1,3,5-trinitro-1,3,5-triazine: M06-2X investigation von Sviatenko, Liudmyla K., Gorb, Leonid, Hill, Frances C., Leszczynska, Danuta, Okovytyy, Sergiy I., Leszczynski, Jerzy

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A density functional theory investigation of degradation of Nitroguanidine in the photoactivated triplet state von Sviatenko, Liudmyla K., Gorb, Leonid, Leszczynski, Jerzy, Leszczynska, Danuta, Okovytyy, Sergiy I., Shukla, Manoj K.

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