Search Results - "Baranov, Alexey I"

Bi2Pt(hP9) by Low-Temperature Reduction of Bi13Pt3I7: Reinvestigation of the Crystal Structure and Chemical Bonding Analysis by Kaiser, Martin, Baranov, Alexey I., Ruck, Michael

“…Bi2Pt(hP9) or γ‐Bi2Pt is a high‐temperature modification, which is metastable below 420 °C. We obtained Bi2Pt(hP9) by reducing the layered bismuth subiodide…”
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A simple model for the Slater exchange potential and its performance for solids by Finzel, Kati, Baranov, Alexey I.

“…A simple local model for the Slater exchange potential is determined by least square fit procedure from Hartree–Fock (HF) atomic data. Since the Slater…”
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Electron localization and delocalization indices for solids by Baranov, Alexey I., Kohout, Miroslav

“…The electron localization and delocalization indices obtained by the integration of exchange‐correlation part of pair density over chemically meaningful…”
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Electron localizability indicators from spinor wavefunctions by Baranov, Alexey I.

“…For the fully relativistic 4‐component many‐electron wavefunction six flavors of electron localizability indicators (ELI) have been proposed. Their…”
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Domain-averaged Fermi-hole analysis for solids by Baranov, Alexey I, Ponec, Robert, Kohout, Miroslav

“…The domain-averaged Fermi hole (DAFH) orbitals provide highly visual representation of bonding in terms of orbital-like functions with attributed occupation…”
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Germanium Dumbbells in a New Superconducting Modification of BaGe3 by Castillo, Rodrigo, Baranov, Alexey I, Burkhardt, Ulrich, Cardoso-Gil, Raul, Schnelle, Walter, Bobnar, Matej, Schwarz, Ulrich

“…We report the high-pressure high-temperature synthesis (P = 15 GPa, T = 1300 K) of BaGe3(tI32) adopting a CaGe3-type crystal structure. Bonding analysis…”
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Electron sharing and localization in real space for the Mott transition from 1RDMFT periodic calculations by Baranov, Alexey I., Martín Pendás, Ángel

“…One-particle reduced density matrix functional theory (1RDMFT) has been applied for the investigation of the real-space picture of the Mott transitions in…”
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Synthesis of BiRh Nanoplates with Superior Catalytic Performance in the Semihydrogenation of Acetylene by Köhler, Daniel, Heise, Martin, Baranov, Alexey I, Luo, Yuan, Geiger, Dorin, Ruck, Michael, Armbrüster, Marc

“…Highly uniform and well-crystallized nanoparticles of the intermetallic compound BiRh were obtained by low-temperature synthesis at 240 °C using the…”
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A Position-Space View on Chemical Bonding in Metal Diborides with AlB2 Type of Crystal Structure by Wagner, Frank R., Baranov, Alexey I., Grin, Yuri, Kohout, Miroslav

“…On the basis of QTAIM and ELI‐D partitioning of position space two‐ and three‐center delocalization indices were calculated for fifteen MB2 phases with the…”
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Synthesis of a Cu-Filled Rh17S15 Framework: Microwave Polyol Process Versus High-Temperature Route by Roslova, Maria, Golub, Pavlo, Opherden, Lars, Ovchinnikov, Alexander, Uhlarz, Marc, Baranov, Alexey I, Prots, Yurii, Isaeva, Anna, Coduri, Mauro, Herrmannsdörfer, Thomas, Wosnitza, Joachim, Doert, Thomas, Ruck, Michael

“…Metal-rich, mixed copper–rhodium sulfide Cu3−δRh34S30 that represents a new Cu-filled variant of the Rh17S15 structure has been synthesized and structurally…”
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Triangular Ge3 Units in a New Modification of EuGe3 by Castillo, Rodrigo, Baranov, Alexey I., Burkhardt, Ulrich, Grin, Yuri, Schwarz, Ulrich

“…The hexagonal modification hP8 of the binary compound EuGe3 was obtained by high‐pressure high‐temperature reaction at 12(1) GPa and 1100(110) K. The compound…”
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Synthesis of a Cu-Filled Rh 17 S 15 Framework: Microwave Polyol Process Versus High-Temperature Route by Roslova, Maria, Golub, Pavlo, Opherden, Lars, Ovchinnikov, Alexander, Uhlarz, Marc, Baranov, Alexey I, Prots, Yurii, Isaeva, Anna, Coduri, Mauro, Herrmannsdörfer, Thomas, Wosnitza, Joachim, Doert, Thomas, Ruck, Michael

“…Metal-rich, mixed copper-rhodium sulfide Cu Rh S that represents a new Cu-filled variant of the Rh S structure has been synthesized and structurally…”
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A Metallic Room-Temperature Oxide Ion Conductor by Heise, Martin, Rasche, Bertold, Isaeva, Anna, Baranov, Alexey I., Ruck, Michael, Schäfer, Konrad, Pöttgen, Rainer, Eufinger, Jens-Peter, Janek, Jürgen

“…Nanoparticles of Bi3Ir, obtained from a microwave‐assisted polyol process, activate molecular oxygen from air at room temperature and reversibly intercalate it…”
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Trigermanides AEGe3 (AE = Ca, Sr, Ba): chemical bonding and superconductivity by Castillo, Rodrigo, Schnelle, Walter, Baranov, Alexey I., Burkhardt, Ulrich, Bobnar, Matej, Cardoso-Gil, Raul, Schwarz, Ulrich, Grin, Yuri

“…The crystal structures of the trigermanides Ge 32) ( = Ca, Sr, Ba; space group 4/ , for SrGe : = 7.7873(1), = 12.0622(3) Å) comprise Ge dumbbells forming…”
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Experimental QTAIM Analysis of the Electron Density in TiB2 by Terlan, Bürgehan, Akselrud, Lev, Baranov, Alexey I., Borrmann, Horst, Grin, Yuri

“…Topological aspects of the experimental electron density in TiB2 reconstructed on base of the multipole model are obtained from high‐resolution single‐crystal…”
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Neutral Tellurium Rings in the Coordination Polymers [Ru(Te9)](InCl4)2, [Ru(Te8)]Cl2, and [Rh(Te6)]Cl3 by Günther, Anja, Isaeva, Anna, Baranov, Alexey I., Ruck, Michael

“…Shiny black, air‐insensitive crystals of tellurium‐rich one‐dimensional coordination polymers were synthesized by melting a mixture of the elements with TeCl4…”
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On the transferability of electron density in binary vanadium borides VB, V3B4 and VB2 by Terlan, Bürgehan, Akselrud, Lev, Baranov, Alexey I., Borrmann, Horst, Grin, Yuri

“…Binary vanadium borides are suitable model systems for a systematic analysis of the transferability concept in intermetallic compounds due to chemical…”
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Sn4As3 revisited: Solvothermal synthesis and crystal and electronic structure by Kovnir, Kirill, Kolen’ko, Yury V., Baranov, Alexey I., Neira, Inés S., Sobolev, Alexey V., Yoshimura, Masahiro, Presniakov, Igor A., Shevelkov, Andrei V.

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Reduction of the Host Cationic Framework Charge by Isoelectronic Substitution:  Synthesis and Structure of Hg7Ag2P8X6 (X = Br, I) and Hg6Ag4P8Br6 by Oleneva, Olga S, Olenev, Andrei V, Shestimerova, Tatiana A, Baranov, Alexey I, Dikarev, Evgeny V, Shevelkov, Andrei V

“…The first compounds, Hg7Ag2P8X6 (X = Br, I) and Hg6Ag4P8Br6, featuring the partial isoelectronic substitution of Hg2+ for Ag1+ in mercury−pnicogen frameworks…”
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Unique Metallic Wires in a Novel Quasi-1D Compound. Synthesis, Crystal and Electronic Structure, and Properties of Ni8Bi8SI by Baranov, Alexey I, Kloo, Lars, Olenev, Andrei V, Popovkin, Boris A, Romanenko, Anatolii I, Shevelkov, Andrei V

“…A new quasi-one-dimensional compound Ni8Bi8SI has been synthesized and its crystal structure determined from single-crystal X-ray diffraction data. The…”
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