Molecular Theory of Detonation Initiation: Insight from First Principles Modeling of the Decomposition Mechanisms of Organic Nitro Energetic Materials von Tsyshevsky, Roman V, Sharia, Onise, Kuklja, Maija M

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Control of Explosive Chemical Reactions by Optical Excitations: Defect-Induced Decomposition of Trinitrotoluene at Metal Oxide Surfaces von Tsyshevsky, Roman V, Rashkeev, Sergey N, Kuklja, Maija M

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Decomposition mechanisms and kinetics of novel energetic molecules BNFF-1 and ANFF-1: quantum-chemical modeling von Tsyshevsky, Roman V, Kuklja, Maija M

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Photochemistry of the α-Al₂O₃-PETN Interface von Tsyshevsky, Roman V, Zverev, Anton, Mitrofanov, Anatoly, Rashkeev, Sergey N, Kuklja, Maija M

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Effect of Polar Surfaces on Decomposition of Molecular Materials von Kuklja, Maija M, Tsyshevsky, Roman V, Sharia, Onise

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Defect-induced decomposition of energetic nitro compounds at MgO Surface von Tsyshevsky, Roman V., Rashkeev, Sergey N., Kuklja, Maija M.

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Thermal Decomposition Mechanisms of Nitroesters: Ab Initio Modeling of Pentaerythritol Tetranitrate von Tsyshevsky, Roman V, Sharia, Onise, Kuklja, Maija M

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Computational Design of Novel Energetic Materials: Dinitro-bis-triazolo-tetrazine von Tsyshevsky, Roman V, Pagoria, Philip, Kuklja, Maija M

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Energies of Electronic Transitions of Pentaerythritol Tetranitrate Molecules and Crystals von Tsyshevsky, Roman V, Sharia, Onise, Kuklja, Maija M

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Optical Absorption Energies of Molecular Defects in Pentaerythritol Tetranitrate Crystals: Quantum Chemical Modeling von Tsyshevsky, Roman V, Sharia, Onise, Kuklja, Maija M

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Defect states at organic–inorganic interfaces: Insight from first principles calculations for pentaerythritol tetranitrate on MgO surface von Tsyshevsky, Roman V., Rashkeev, Sergey N., Kuklja, Maija M.

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Elucidation of high sensitivity of δ-HMX: New insight from first principles simulations von Kuklja, Maija M., Tsyshevsky, Roman V., Sharia, Onise

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Searching for new energetic materials: Computational design of novel nitro-substituted heterocyclic explosives von Tsyshevsky, Roman V., Pagoria, Philip, Kuklja, Maija M.

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Achieving tunable sensitivity in composite high-energy density materials von Kuklja, Maija M., Tsyshevsky, Roman V., Rashkeev, Sergey

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Estimations of activation and enthalpies of reaction for HONO elimination from C2–C4 mononitroalkanes: A theoretical study von Khrapkovskii, Grigorii M., Shamov, Alexander G., Tsyshevsky, Roman V., Chachkov, Denis V., Egorov, Daniil L., Aristov, Ilia V.

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Effect of halogen substituents on C–N bond strength in nitromethane von Khrapkovskii, Grigorii M., Shamov, Alexander G., Tsyshevsky, Roman V., Chachkov, Denis V., Egorov, Daniil L., Aristov, Ilia V.

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Photochemistry of the [Alpha]-Al2O3-PETN Interface von Tsyshevsky, Roman V, Zverev, Anton, Mitrofanov, Anatoly, Rashkeev, Sergey N, Kuklja, Maija M

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Theoretical study of ethene hydrogenation reaction on Ir4 tetrahedral cluster von Tsyshevsky, Roman V., Garifzianova, Guzel G., Aristov, Ilia V., Shamov, Alexander G., Khrapkovskii, Grigorii M.

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Theoretical study of ethene hydrogenation reaction on Ir 4 tetrahedral cluster von Tsyshevsky, Roman V., Garifzianova, Guzel G., Aristov, Ilia V., Shamov, Alexander G., Khrapkovskii, Grigorii M.

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Estimations of activation and enthalpies of reaction for HONO elimination from C 2–C 4 mononitroalkanes: A theoretical study von Khrapkovskii, Grigorii M., Shamov, Alexander G., Tsyshevsky, Roman V., Chachkov, Denis V., Egorov, Daniil L., Aristov, Ilia V.

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