Search Results - "Yakubovich, Alexander"

MesoBioNano explorer-A universal program for multiscale computer simulations of complex molecular structure and dynamics by Solov'yov, Ilia A., Yakubovich, Alexander V., Nikolaev, Pavel V., Volkovets, Ilya, Solov'yov, Andrey V.

“…We present a multipurpose computer code MesoBioNano Explorer (MBN Explorer). The package allows to model molecular systems of varied level of complexity. In…”
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Accurate Vapor Pressure Prediction for Large Organic Molecules: Application to Materials Utilized in Organic Light-Emitting Diodes by Yakubovich, Alexander V, Son, Won-Joon, Kwon, Ohyun, Choi, Hyeonho, Choi, Byoungki, Kim, Sunghan

“…We present a theoretical method based on molecular dynamics (MD) simulations for the prediction of saturated vapor pressure of liquids constituting of large…”
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Tetradentate Pt(II) Phosphors: A Computational Analysis of Nonradiative Decay Rates and Luminescence Efficiency by Osipov, Alexey, Kim, Inkoo, Odinokov, Alexey, Son, Won-Joon, Yakubovich, Alexander, Choi, Hyeonho

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Biodamage via shock waves initiated by irradiation with ions by Surdutovich, Eugene, Yakubovich, Alexander V., Solov'yov, Andrey V.

“…Radiation damage following the ionising radiation of tissue has different scenarios and mechanisms depending on the projectiles or radiation modality. We…”
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Predicting the Operational Stability of Phosphorescent OLED Host Molecules from First Principles: A Case Study by Freidzon, Alexandra Ya, Safonov, Andrey A, Bagaturyants, Alexander A, Krasikov, Dmitry N, Potapkin, Boris V, Osipov, Alexey A, Yakubovich, Alexander V, Kwon, Ohyun

“…Low operational stability is the main limiting factor for commercialization of the blue phosphorescent organic light emitting diodes (PhOLEDs). The high energy…”
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Protecting Benzylic CH Bonds by Deuteration Doubles the Operational Lifetime of Deep‐Blue Ir‐Phenylimidazole Dopants in Phosphorescent OLEDs by Bae, Hye Jin, Kim, Jong Soo, Yakubovich, Alexander, Jeong, Jinhoon, Park, Sangho, Chwae, Jun, Ishibe, Satoko, Jung, Yongsik, Rai, Virendra Kumar, Son, Won‐Joon, Kim, Sunghan, Choi, Hyeonho, Baik, Mu‐Hyun

“…Much effort has been dedicated to increase the operational lifetime of blue phosphorescent materials in organic light‐emitting diodes (OLEDs), but the reported…”
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Computational Discovery of TTF Molecules with Deep Generative Models by Yakubovich, Alexander, Odinokov, Alexey, Nikolenko, Sergey, Jung, Yongsik, Choi, Hyeonho

“…We present a computational workflow based on quantum chemical calculations and generative models based on deep neural networks for the discovery of novel…”
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Molecular dynamics simulations of the nanoindentation process of titanium crystal by Verkhovtsev, Alexey V., Yakubovich, Alexander V., Sushko, Gennady B., Hanauske, Matthias, Solov’yov, Andrey V.

“…► MD simulations of nanoindentation of a Ti crystal consisting of 1,000,000atoms. ► Three different shapes of the indenter (square, conical, spherical) are…”
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Thermomechanical damage of nucleosome by the shock wave initiated by ion passing through liquid water by Yakubovich, Alexander V., Surdutovich, Eugene, Solov’yov, Andrey V.

“…We report on the results of full-atom molecular dynamics simulations of the heat spike in the water medium caused by the propagation of the heavy ion in the…”
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Molecular Dynamics Simulation of Self-Diffusion Processes in Titanium in Bulk Material, on Grain Junctions and on Surface by Sushko, Gennady B, Verkhovtsev, Alexey V, Yakubovich, Alexander V, Schramm, Stefan, Solov’yov, Andrey V

“…The process of self-diffusion of titanium atoms in a bulk material, on grain junctions and on surface is explored numerically in a broad temperature range by…”
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Exploiting the quantum mechanically derived force field for functional materials simulations by Odinokov, Alexey, Yakubovich, Alexander, Son, Won-Joon, Jung, Yongsik, Choi, Hyeonho

“…The computational design of functional materials relies heavily on large-scale atomistic simulations. Such simulations are often problematic for conventional…”
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Quantitative thermodynamic model for globular protein folding by Yakubovich, Alexander V., Solov’yov, Andrey V.

“…We present a statistical mechanics formalism for theoretical description of the process of protein folding ↔ unfolding transition in water environment. The…”
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Micromechanics of base pair unzipping in the DNA duplex by Volkov, Sergey N, Paramonova, Ekaterina V, Yakubovich, Alexander V, Solov'yov, Andrey V

“…All-atom molecular dynamics (MD) simulations of DNA duplex unzipping in a water environment were performed. The investigated DNA double helix consists of a…”
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Ab Initio Prediction of Vapor Pressure for Diverse Atomic Layer Deposition Precursors by Odinokov, Alexey, Son, Won-Joon, Yakubovich, Alexander, Park, Ji Young, Jung, Yongsik

“…Understanding the saturated vapor pressure (P vap) is vital for evaluating atomic layer deposition (ALD) precursors, as it directly influences the ALD…”
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Stereospecificity of Alkaline Earth Metal Compounds in the Anionic Polymerization of N,N-Dimethylacrylamide by Nakhmanovich, Boris I., Urman, Yakov G., Arest-Yakubovich, Alexander A.

“…N,N‐Dimethylacrylamide (DMA) was polymerized with several initiators containing alkaline earth metal compounds such as dibutylmagnesium, calcium…”
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Dual Reactivity of Magnesium Compounds as Initiators for Anionic and Cationic Polymerization by Arest-Yakubovich, Alexander, Nakhmanovich, Boris, Zolotareva, Irina, Yakimansky, Alexander, Pakuro, Natalia

“…Organomagnesium compounds are well known initiators of anionic polymerization of polar monomers. However, we have found recently that in the presence of…”
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Study on the mechanism of anionic polymerization with mixed RLi-R′OK initiators, 2. Theoretical study of random styrene-butadiene copolymerization by Litvinenko, Galina I., Arest-Yakubovich, Alexander A.

“…Styrene‐butadiene copolymerization using mixed RLi‐R′OK initiators was modelled on the basis of a traditional two‐state scheme which supposes separate…”
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Copolymerization of N,N-Dimethylacrylamide with Styrene and Butadiene: The First Example of Polar Growing Chain End/Nonpolar Monomer Cross-Initiation by Nakhmanovich, Boris I., Prudskova, Tatyana N., Arest-Yakubovich, Alexander A., Müller, Axel H. E.

“…Living potassium poly(N,N‐dimethylacrylamide) initiates the polymerization of styrene and butadiene, and adds 1,1‐diphenylethylene in THF solution. The model…”
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Anionic Polymerization of Butadiene Initiated by Tributyltin Sodium. Kinetic Analysis of Induction Periods Generated by Transfer to Initiator Precursor by Nakhmanovich, Boris I., Zolotareva, Irina V., Litvinenko, Galina I., Arest-Yakubovich, Alexander A., Müller, Axel H. E.

“…The kinetics of anionic polymerization of butadiene initiated by a new bimetallic initiator, tributyltin sodium, was studied. The mechanism was found to depend…”
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Kinetics of liquid-solid phase transition in large nickel clusters by Yakubovich, Alexander V., Sushko, Gennady, Schramm, Stefan, Solov'yov, Andrey V.

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