Proton, Hydroxide Ion, and Oxide Ion Affinities of Closed-Shell Oxides: Importance for the Hydration Reaction and Correlation to Electronic Structure von Bjørheim, Tor S, Hoedl, Maximilian F, Merkle, Rotraut, Kotomin, Eugene A, Maier, Joachim

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Extraction-Pyrolytic Method for TiO2 Polymorphs Production von Serga, Vera, Burve, Regina, Krumina, Aija, Romanova, Marina, Kotomin, Eugene A., Popov, Anatoli

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Effect of Rh Doping on Optical Absorption and Oxygen Evolution Reaction Activity on BaTiO3 (001) Surfaces von Inerbaev, Talgat M, Abuova, Aisulu U, Zhadyra Ye Zakiyeva, Abuova, Fatima U, Mastrikov, Yuri A, Sokolov, Maksim, Gryaznov, Denis, Kotomin, Eugene A

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Water Splitting on Multifaceted SrTiO3 Nanocrystals: Calculations of Raman Vibrational Spectrum von Krasnenko, Veera, Rusevich, Leonid L., Platonenko, Aleksander, Mastrikov, Yuri A., Sokolov, Maksim, Kotomin, Eugene A.

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First-Principles Linear Combination of Atomic Orbitals Calculations of K2SiF6 Crystal: Structural, Electronic, Elastic, Vibrational and Dielectric Properties von Rusevich, Leonid L., Brik, Mikhail G., Gryaznov, Denis, Srivastava, Alok M., Chervyakov, Ilya, Zvejnieks, Guntars, Bocharov, Dmitry, Kotomin, Eugene A.

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Adsorption of atomic and molecular oxygen on the LaMnO3(001) surface : ab initio supercell calculations and thermodynamics von KOTOMIN, Eugene A, MASTRIKOV, Yuri A, HEIFETS, Eugene, MAIER, Joachim

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Modeling of the Lattice Dynamics in Strontium Titanate Films of Various Thicknesses: Raman Scattering Studies von Krasnenko, Veera, Platonenko, Alexander, Liivand, Aleksandr, Rusevich, Leonid L., Mastrikov, Yuri A., Zvejnieks, Guntars, Sokolov, Maksim, Kotomin, Eugene A.

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Ab Initio Study on the Vibrational and Electronic Properties of Radiation-Induced Defects in Potassium Bromide von Platonenko, Alexander, Pankratov, Vladimir, Kotomin, Eugene A., Dauletbekova, Alma, Popov, Anatoli I.

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Water Splitting on Multifaceted SrTiO3 Nanocrystals: Computational Study von Sokolov, Maksim, Mastrikov, Yuri A., Zvejnieks, Guntars, Bocharov, Dmitry, Kotomin, Eugene A., Krasnenko, Veera

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Oxygen Vacancy Formation and Migration within the Antiphase Boundaries in Lanthanum Scandate-Based Oxides: Computational Study von Mastrikov, Yuri A, Gryaznov, Denis, Sokolov, Maksim N, Zvejnieks, Guntars, Popov, Anatoli I, Eglitis, Roberts I, Kotomin, Eugene A, Ananyev, Maxim V

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The Annealing Kinetics of Defects in CVD Diamond Irradiated by Xe Ions von Kotomin, Eugene A, Kuzovkov, Vladimir N, Lushchik, Aleksandr, Popov, Anatoli I, Shablonin, Evgeni, Scherer, Theo, Vasil’chenko, Evgeni

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Excited State Calculations of Cu-Doped Anatase TiO2 (101) and (001) Nanofilms von Lin, Yin-Pai, Neilande, Elina, Bandarenka, Hanna, Zavatski, Siarhei, Isakoviča, Inta, Piskunov, Sergei, Bocharov, Dmitry, Kotomin, Eugene A.

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Influence of Au, Ag, and Cu Adatoms on Optical Properties of TiO2 (110) Surface: Predictions from RT-TDDFT Calculations von Lin, Yin-Pai, Bocharov, Dmitry, Kotomin, Eugene A., Brik, Mikhail G., Piskunov, Sergei

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Sr Doping and Oxygen Vacancy Formation in La1−xSrxScO3−δ Solid Solutions: Computational Modelling von Mastrikov, Yuri, Gryaznov, Denis, Zvejnieks, Guntars, Sokolov, Maksim, Putniņa, Māra, Kotomin, Eugene

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First-principles calculations of iodine-related point defects in CsPbI3 von Evarestov, Robert A, Senocrate, Alessandro, Kotomin, Eugene A, Maier, Joachim

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BaCoO3 monoclinic structure and chemical bonding analysis: hybrid DFT calculations von Zvejnieks, Guntars, Zavickis, Davis, Kotomin, Eugene A., Gryaznov, Denis

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Thermodynamic stability of stoichiometric LaFeO3 and BiFeO3: a hybrid DFT study von Heifets, Eugene, Kotomin, Eugene A, Bagaturyants, Alexander A, Maier, Joachim

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Interface-induced enhancement of piezoelectricity in the (SrTiO)/(BaTiO) superlattice for energy harvesting applications von Zvejnieks, Guntars, Rusevich, Leonid L, Gryaznov, Denis, Kotomin, Eugene A

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Ab initio simulation of (Ba,Sr)TiO3 and (Ba,Ca)TiO3 perovskite solid solutions von Rusevich, Leonid L., Zvejnieks, Guntars, Kotomin, Eugene A.

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Pathways for Oxygen Incorporation in Mixed Conducting Perovskites: A DFT-Based Mechanistic Analysis for (La, Sr)MnO3−δ von Mastrikov, Yuri A, Merkle, Rotraut, Heifets, Eugene, Kotomin, Eugene A, Maier, Joachim

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