Search Results - "Stash, Adam I."

Noncovalent Interactions in Crystalline Picolinic Acid N‑Oxide: Insights from Experimental and Theoretical Charge Density Analysis by Shishkina, Anastasia V, Zhurov, Vladimir V, Stash, Adam I, Vener, Mikhail V, Pinkerton, A. Alan, Tsirelson, Vladimir G

“…This study provides a detailed description of noncovalent interactions of different types and strengths in the title crystal using a combined experimental and…”
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Energetic [1,2,5]oxadiazolo [2,3- a ]pyrimidin-8-ium Perchlorates: Synthesis and Characterization by Strizhenko, Kirill V, Smirnova, Anastasia D, Filatov, Sergei A, Sinditskii, Valery P, Stash, Adam I, Suponitsky, Kyrill Yu, Monogarov, Konstantin A, Kiselev, Vitaly G, Sheremetev, Aleksei B

“…A convenient method to access the above perchlorates has been developed, based on the cyclocondensation of 3-aminofurazans with 1,3-diketones in the presence…”
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Ligand-Receptor Interactions of Lamivudine : A View from Charge Density Study and QM/MM Calculations by Korlyukov, Alexander A, Stash, Adam I, Romanenko, Alexander R, Trzybiński, Damian, Woźniak, Krzysztof, Vologzhanina, Anna V

“…The nature and strength of interactions for an anti-HIV drug, , were studied in a pure crystal form of the drug and the ligand-receptor complexes…”
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Characterization of Bonding in Cesium Uranyl Chloride: Topological Analysis of the Experimental Charge Density by Zhurov, Vladimir V, Zhurova, Elizabeth A, Stash, Adam I, Pinkerton, A. Alan

“…The topological analysis of the charge density distribution in Cs2UO2Cl4 obtained from an accurate X-ray diffraction experiment at 20K is reported. Details of…”
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Bonding in molecular crystals from the local electronic pressure viewpoint by Tsirelson, Vladimir G., Stash, Adam I., Tokatly, Ilya V.

“…The spatial distribution of the internal pressure of an electron fluid, which spontaneously arises at the formation of a molecule or a crystal, is linked to…”
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Importance of the consideration of anharmonic motion in charge-density studies: a comparison of variable-temperature studies on two explosives, RDX and HMX by Zhurov, Vladimir V., Zhurova, Elizabeth A., Stash, Adam I., Pinkerton, A. Alan

“…Extremely accurate X‐ray data were obtained for the explosive RDX (hexahydro‐1,3,5‐trinitro‐1,3,5‐triazine) at three different temperatures (20, 120 and 298…”
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WinXPRO, 3DPlot and TrajPlot computer software: new options for orbital‐free quantum crystallography studies by Stash, Adam I., Tsirelson, Vladimir G.

“…A multipurpose computer software package for orbital‐free quantum crystallography has been developed. Based on multipole experimental electron‐density…”
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Developing WinXPRO: a software for determination of the multipole-model-based properties of crystals by Stash, Adam I., Tsirelson, Vladimir G.

“…The new release of the computer program package WinXPRO v.3x for determination of the crystal properties from parameters of the multipole‐modeled experimental…”
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Real‐Space Interpretation of Interatomic Charge Transfer and Electron Exchange Effects by Combining Static and Kinetic Potentials and Associated Vector Fields by Shteingolts, Sergey A., Stash, Adam I., Tsirelson, Vladimir G., Fayzullin, Robert R.

“…Intricate behaviour of one‐electron potentials from the Euler equation for electron density and corresponding gradient force fields in crystals was studied…”
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Orbital‐Free Quantum Crystallographic View on Noncovalent Bonding: Insights into Hydrogen Bonds, π⋅⋅⋅π and Reverse Electron Lone Pair⋅⋅⋅π Interactions by Shteingolts, Sergey A., Stash, Adam I., Tsirelson, Vladimir G., Fayzullin, Robert R.

“…A detailed analysis of a complete set of the local potentials that appear in the Euler equation for electron density is carried out for noncovalent…”
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Determination of covalent bond orders and atomic valence indices using topological features of the experimental electron density by Tsirelson, Vladimir G., Bartashevich, Ekaterina V., Stash, Adam I., Potemkin, Vladimir A.

“…We present an approach for the determination of covalent bond orders from the experimental electron density and its derivatives at the bond critical points. An…”
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Intermolecular Bonding Features in Solid Iodine by Bertolotti, Federica, Shishkina, Anastasia V, Forni, Alessandra, Gervasio, Giuliana, Stash, Adam I, Tsirelson, Vladimir G

“…A detailed description of the ability of halogen bonding to control recognition, self-organization, and self-assembly in I2 crystal, combining low-temperature…”
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Solving the enigma of weak fluorine contacts in the solid state: a periodic DFT study of fluorinated organic crystals by Levina, Elena O, Chernyshov, Ivan Y, Voronin, Alexander P, Alekseiko, Leonid N, Stash, Adam I, Vener, Mikhail V

“…The nature and strength of weak interactions with organic fluorine in the solid state are revealed by periodic density functional theory (periodic DFT)…”
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Halogen Bonding and Other Iodine Interactions in Crystals of Dihydrothiazolo(oxazino)quinolinium Oligoiodides from the Electron-Density Viewpoint by Bartashevich, Ekaterina V, Yushina, Irina D, Stash, Adam I, Tsirelson, Vladimir G

“…The spatial organization of electron density in dihydrothiazolo(oxazino)quinolinium crystals with oligoiodide anions of various structures has been studied on…”
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Relaxor-like Behavior and Structure Features of Bi2Ti2O7 Pyrochlore Single Crystals by Bush, Alexander A, Talanov, Mikhail V, Stash, Adam I, Ivanov, Sergey A, Kamentsev, Konstantin E

“…By slow cooling of the melt, large Bi2Ti2O7 single crystals with a composition close to stoichiometric were grown. No traces of impurity phases were found on…”
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Chemical bonding and intermolecular interactions in energetic materials: 1,3,4-trinitro-7,8-diazapentalene by Chen, Yu-Sheng, Stash, Adam I., Pinkerton, A. Alan

“…The electron density and related properties of the red‐colored energetic material 1,3,4‐trinitro‐7,8‐diazapentalene (space group Pca21) have been determined…”
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Octahedra-Tilted Control of Displacement Disorder and Dielectric Relaxation in Mn-Doped SrTiO3 Single Crystals by Talanov, Mikhail V., Stash, Adam I., Ivanov, Sergey A., Zhukova, Elena S., Gorshunov, Boris P., Nekrasov, Boris M., Stolyarov, Vasily S., Kozlov, Vladislav I., Savinov, Maxim, Bush, Alexander A.

“…Strontium titanate SrTiO3 (STO) is a canonical example of a quantum paraelectric, and its doping with manganese ions unlocks its potential as a quantum…”
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Improving approximate determination of the noninteracting electronic kinetic energy density from electron density by Astakhov, Andrey A., Stash, Adam I., Tsirelson, Vladimir G.

“…This work describes a new approach for approximate obtaining the positively defined electronic kinetic energy density (KED) from electron density. KED is…”
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High-Pressure Structural Response of an Insensitive Energetic Crystal: Dihydroxylammonium 5,5′-Bistetrazole-1,1′-diolate (TKX-50) by Dreger, Zbigniew A, Stash, Adam I, Yu, Zhi-Gang, Chen, Yu-Sheng, Tao, Yuchuan

“…The structural response of a novel, insensitive energetic crystaldihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50)was examined under high pressure…”
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High-Pressure Crystal Structures of an Insensitive Energetic Crystal: 1,1-Diamino-2,2-dinitroethene by Dreger, Zbigniew A, Stash, Adam I, Yu, Zhi-Gang, Chen, Yu-Sheng, Tao, Yuchuan, Gupta, Yogendra M

“…Understanding the insensitivity/stability of insensitive high explosive crystals requires detailed structural information at high pressures and high…”
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