A5024167323- Advanced Chemical Physics Studies
- Catalytic Processes in Materials Science
- Fuel Cells and Related Materials
- Chemical Thermodynamics and Molecular Structure
- Advancements in Battery Materials
- Catalysis and Oxidation Reactions
- Graphene research and applications
- Energetic Materials and Combustion
- Hydrogen Storage and Materials
- Solid-state spectroscopy and crystallography
- Advanced Battery Materials and Technologies
- Boron and Carbon Nanomaterials Research
- Thermal and Kinetic Analysis
- Crystallography and molecular interactions
- Gas Sensing Nanomaterials and Sensors
- Inorganic Fluorides and Related Compounds
- Conducting polymers and applications
- Chalcogenide Semiconductor Thin Films
- Mass Spectrometry Techniques and Applications
- Chemical Synthesis and Characterization
- Crystal Structures and Properties
- Free Radicals and Antioxidants
- Semiconductor materials and interfaces
- Crystallization and Solubility Studies
- Electrocatalysts for Energy Conversion
Russian Academy of Sciences
1984-2024
Institute of Problems of Chemical Physics
2013-2024
Freie Universität Berlin
2007-2008
Lomonosov Moscow State University
2007-2008
TU Dresden
2007
Institute of Atomic and Molecular Sciences, Academia Sinica
2002-2005
Ab initio calculations employing the configuration interaction method including Davidson's corrections for quadruple excitations have been carried out to unravel dissociation mechanism of acetylene dication in various electronic states and elucidate ultrafast acetylene-vinylidene isomerization recently observed experimentally. Both ground triplet lowest singlet C2H2(2+) proton migration barrier is shown remain high, range 50 kcal/mol. On other hand, excited 2 3A" 1 3A' decreases about 15 34...
Abstract NiX 2 @SWCNT (X = Cl, Br) nanostructures were prepared by capillary filling of single‐walled carbon nanotube channels with nickel halogenide melts slow cooling down to room temperature for better crystallization. The HRTEM data indicated formation well‐ordered 1D NiBr crystals, the experimental atomic structure representing a fragment bulk structure. lattice constant coincides corresponding distance in lattice. crystal was modeled using DFT within PW‐GGA approach. According Raman,...
Clean and oxidized (104–1015 L of O2) surfaces α-GeTe have been investigated with x-ray photoelectron spectroscopy by using the synchrotron radiation facility BESSY II as well an Al Kα source. To understand first steps oxidation, complementary quantum chemical calculations were performed. The cleaved found to be rumpled (111) domains that can related domain (twin) structure bulk. Both Ge 3d Te 4d spectra freshly exhibit at least three components, which are explained a or termination surface...
The adsorption of molecular oxygen on PbTe(001) surfaces has been investigated using synchrotron radiation induced photoelectron spectroscopy (BESSY II, Berlin). behavior adsorbate system O2/PbTe(001) was also modeled in complementary DFT-B3LYP studies a large-cluster approach. For several possible structures, the enthalpies, changes effective charges, and core-level shifts by were calculated. energetically most favorable calculated chemical are good agreement with experimental observations....
A detailed analysis of nitrogen dopant behavior in nanostructured microspheres the TiO2 photocatalyst obtained by thermally assisted reactions aqueous sprays method has been performed for first time using electron paramagnetic resonance, X-ray photoelectron spectroscopy, and UV–vis spectroscopy is supported theoretical simulation possible defect structures. The species were found to undergo N• N– transformation during sample storage under different conditions, with an activation energy about...
Abstract The volatility of silicon‐based ceramics in combustion environments is primarily controlled by the formation gaseous Si( OH ) 4 . heat capacities and entropies this species at 298.15‐2100 K P = 0.1 MPa have been studied with B3 LYP density functional theory for 6‐311+G(d,p) basis set different approximations: a harmonic oscillator, an anharmonic corrections hindered rotors. Experimentally based Gibbs energies (g) 424‐1661 employed to evaluate energy formation, , entropy, 298.15 MPa....
The work addresses the properties of electro-transport in highly ion-conductive polymer electrolytes based on Nafion-115 membranes NH4+ionic form plasticized with dimethyl sulfoxide (DMSO). ionic conductivity and activation energy were found to exhibit three types behavior as a function plasticizer. first region (when ratio moles DMSO molecules per mole NH4+ (n) < 6) is characterized by low values (10−7– 10−4 S cm−1) high barriers (0.76 0.43 eV for n = 0 2.6, respectively). In second (n...
The oxidation of PbTe(100) surface in dry oxygen was studied by means XPS. appearance a Te+4 component the Te 3d spectra and an additional shifted 1.1 eV towards higher binding energies Pb 4f observed. It revealed that mechanism does not change range exposure 1011–1015 L. product stoichiometry is close to PbTeO3. Quantum chemical modelling interaction small cluster (PbTe)4 with one molecule performed employing hybrid DFT B3LYP method. PbO (2.22–2.43 Å) TeO (1.97 bonds are formed during...
Abstract We report density functional and ab initio calculations of potential energy surfaces (PES) for benzene cyclohexane trications relevant to the Coulomb explosion mechanisms C 6 H 12 . Numerous isomerization dissociation on these PES have been considered, products most favorable thermodynamically kinetically predicted. also demonstrate applications RRKM theory calculation product branching ratios in decomposition multiply charged cations. Significant common features related experiments...