Works matching DE "BOND angles"
Results: 440
Effect of Cross‐Linked Structures on Mechanical Properties of Styrene‐Butadiene Rubber via Molecular Dynamics Simulation.
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- Macromolecular Theory & Simulations, 2022, v. 31, n. 2, p. 1, doi. 10.1002/mats.202100054
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Deeper insights into the density functional theory of structural, optical, and photoelectrical properties using 5-[(4-oxo-4H-chromen-3-yl) methylidene]-4-oxo (thioxo)-6-thioxo-2-sulfido-1, 3, 2-diazaphosphinanes.
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- Optical & Quantum Electronics, 2023, v. 55, n. 5, p. 1, doi. 10.1007/s11082-023-04661-8
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The effect of radiation on the structure and ligand field of borate glasses containing Cr ions.
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- Optical & Quantum Electronics, 2021, v. 53, n. 4, p. 1, doi. 10.1007/s11082-021-02740-2
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Cryogenic FIB Lift-Out Reveals Atomic-Scale Photoactive Homojunctions in Cadmium Yellow Paint from Matisse's "Flower Piece".
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- Microscopy & Microanalysis, 2024, v. 30, p. 1, doi. 10.1093/mam/ozae044.057
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Structures, stabilities and electronic properties of nitrogen dioxide adsorbed and embedded boron nitride clusters with different diameters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 11, p. 1, doi. 10.1007/s00214-023-03058-w
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Details of CO<sub>2</sub> electrochemical reduction reaction (CO<sub>2</sub>ERR) on Mn–MoS<sub>2</sub> monolayer: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 7, p. 1, doi. 10.1007/s00214-023-03001-z
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The influence of π-conjugation framework on intramolecular proton transfer and Stokes shift in 1,8-Dihydroxydibenzo[a,c]phenazine molecule: a DFT and TD-DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1986-6
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DFT modeling of plasma-assisted atomic layer deposition for Si(110) passivation: formation of boehmite-like chains as γ-Al2O3 precursors.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 6, p. 1, doi. 10.1007/s00214-016-1900-2
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The flexibility of the T–X–T hinges between the coordination tetrahedra in various zeolitic frameworks: an empirical structural study.
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- Mineralogy & Petrology, 2023, v. 117, n. 2, p. 165, doi. 10.1007/s00710-023-00813-6
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Ⅳ类石英玻璃光学均匀性影响因素研究.
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- Bulletin of the Chinese Ceramic Society, 2023, v. 42, n. 7, p. 2621
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Tailoring of magnetism & electron transport of manganate thin films by controlling the Mn–O–Mn bond angles via strain engineering.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-53722-9
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Electrical tuning of quantum light emitters in hBN for free space and telecom optical bands.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-51504-x
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Exploring the promising application of Be<sub>12</sub>O<sub>12</sub> nanocage for the abatement of paracetamol using DFT simulations.
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- Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-45674-3
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Predicting scale-dependent chromatin polymer properties from systematic coarse-graining.
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- Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-39907-2
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Emergent and robust ferromagnetic-insulating state in highly strained ferroelastic LaCoO<sub>3</sub> thin films.
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- Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-39369-6
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ON THE SINGULARITY OF THE CONFIGURATION SPACE OF EQUILATERAL AND EQUIANGULAR POLYGONS.
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- Advances & Applications in Discrete Mathematics, 2021, v. 28, n. 2, p. 295, doi. 10.17654/DM028020295
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A FILTRATION OF THE CONFIGURATION SPACE OF SPATIAL POLYGONS.
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- Advances & Applications in Discrete Mathematics, 2019, v. 22, n. 1, p. 67, doi. 10.17654/DM022010067
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Structural transformation and electronic properties of 2-Methyl-2H-naphtho[1,8-de]triazine under hydrostatic compression.
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- International Journal of Modern Physics C: Computational Physics & Physical Computation, 2020, v. 31, n. 09, p. N.PAG, doi. 10.1142/S0129183120501338
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Structural and electronic transitions of crystalline 2,2′-iminobis (acetamide oxime) induced by different pressure.
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- International Journal of Modern Physics C: Computational Physics & Physical Computation, 2020, v. 31, n. 2, p. N.PAG, doi. 10.1142/S0129183120500254
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Spectroscopic (Vibrational and NMR) Characterizations and Molecular Docking Analysis of Zn(II), Cd(II) and Hg(II) Complexes with Alkyl–Aryl Dithiocarbamates.
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- Arabian Journal for Science & Engineering (Springer Science & Business Media B.V. ), 2020, v. 45, n. 6, p. 4929, doi. 10.1007/s13369-020-04358-0
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Alkyl 2-benzothiazolyl sulfide ligated dirhenium complexes: Syntheses, structure and computational study of [Re<sub>2</sub>(CO)<sub>8</sub>{μ,κ<sup>1</sup>,κ<sup>1</sup>–(R)SCNC<sub>6</sub>H<sub>4</sub>S}] (R = CH<sub>3</sub> and C<sub>2</sub>H<sub>5</sub>)
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- Journal of the Iranian Chemical Society, 2022, v. 19, n. 5, p. 1943, doi. 10.1007/s13738-021-02443-1
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Theoretical and experimental approaches of new Schiff bases: efficient synthesis, X-ray structures, DFT, molecular modeling and ADMET studies.
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- Journal of the Iranian Chemical Society, 2021, v. 18, n. 9, p. 2345, doi. 10.1007/s13738-021-02194-z
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Synthesis, characterization, computational studies and DPPH scavenging activity of some triazatetracyclic derivatives.
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- Journal of the Iranian Chemical Society, 2021, v. 18, n. 8, p. 1979, doi. 10.1007/s13738-021-02158-3
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DFT investigation onto axial ligand effects on the TPP ligand and its manganese complexes [Mn(TPP)(O)(X)] (X=F-, Cl-, Br-).
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- Journal of the Iranian Chemical Society, 2020, v. 17, n. 11, p. 2901, doi. 10.1007/s13738-020-01966-3
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Two new organotin(IV)-phosphoryl complexes: crystal structure and Hirshfeld surface analysis.
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- Journal of the Iranian Chemical Society, 2015, v. 12, n. 12, p. 2093, doi. 10.1007/s13738-015-0686-9
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Diazanorbornene: A Valuable Synthon towards Carbocycles and Heterocycles.
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- European Journal of Organic Chemistry, 2020, v. 2020, n. 42, p. 6588, doi. 10.1002/ejoc.202001131
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Synthesis and Structures of [2.n]Metacyclophan-1-enes and their Conversion to Highly Strained [2.n]Metacyclophane-1-ynes.
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- European Journal of Organic Chemistry, 2020, v. 2020, n. 27, p. 4167, doi. 10.1002/ejoc.202000548
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The crystal structure of dichlorido-bis((RS)-2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile-κ<sup>1</sup>N)zinc(II), C<sub>30</sub>H<sub>34</sub>Cl<sub>4</sub>N<sub>8</sub>Zn.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2022, v. 237, n. 5, p. 849, doi. 10.1515/ncrs-2022-0226
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Crystal structure of a second modification of Pachypodol, C<sub>18</sub>H<sub>16</sub>O<sub>7</sub>.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2022, v. 237, n. 2, p. 297, doi. 10.1515/ncrs-2021-0490
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The crystal structure of 1-methyl-2-nitro-1H-imidazole 3-oxide, C<sub>4</sub>H<sub>5</sub>N<sub>3</sub>O<sub>3</sub>.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2022, v. 237, n. 2, p. 267, doi. 10.1515/ncrs-2021-0481
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Crystal structure of [diaqua[2,2′-(1,2-phenylene)bis(1H-imidazole-4-carboxylato-5-carboxy)-κ<sup>4</sup>N,N′,O,O′]nickel(II)] tetrahydrate, C<sub>16</sub>H<sub>12</sub>N<sub>4</sub>NiO<sub>10</sub>·4H<sub>2</sub>O.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2022, v. 237, n. 2, p. 249, doi. 10.1515/ncrs-2021-0463
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The crystal structure of 1,2-bis(2,4-dinitro-1H-imidazol-1-yl)ethane ─ acetone (1/1), C<sub>11</sub>H<sub>12</sub>N<sub>8</sub>O<sub>9</sub>.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2022, v. 237, n. 2, p. 247, doi. 10.1515/ncrs-2021-0476
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The crystal structure of [(2,2′-bipyridine-k<sup>2</sup>N,N)-bis(6-phenylpyridine-2-carboxylato-k<sup>2</sup>N,O)cobalt(II)]-monohydrate, C<sub>36</sub>H<sub>26</sub>N<sub>4</sub>O<sub>5</sub>Co.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2022, v. 237, n. 2, p. 225, doi. 10.1515/ncrs-2021-0473
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The crystal structure of 1-(2-bromoethane)-4-amine-3,5-dinitropyrazole, C<sub>5</sub>H<sub>6</sub>Br<sub>1</sub>N<sub>5</sub>O<sub>4</sub>.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2022, v. 237, n. 2, p. 215, doi. 10.1515/ncrs-2021-0459
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Crystal structure of (μ<sub>4</sub>-(1,2,4,5-tetra(1,2,4-triazol-1-ylmethyl)-benzene-κ<sup>4</sup>N:N<sup>1</sup>:N<sup>2</sup>:N<sup>3</sup>)disilver(I) diperchlorate.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2022, v. 237, n. 2, p. 211, doi. 10.1515/ncrs-2021-0437
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Crystal structure of 2-((4-phenyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)acetonitrile, C<sub>15</sub>H<sub>11</sub>N<sub>5</sub>S.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2022, v. 237, n. 2, p. 199, doi. 10.1515/ncrs-2021-0431
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Crystal structure of bis(9-aminoacridin-10-ium) tetrachloridocuprate(II) monohydrate, C<sub>26</sub>H<sub>24</sub>Cl<sub>4</sub>CuN<sub>4</sub>O.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2018, v. 233, n. 4, p. 641, doi. 10.1515/ncrs-2017-0407
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Crystal structure of 2-chloro-1,3-di-<italic>tert</italic>-pentyl-4,4-diphenyl-1,3,2<italic>λ</italic><sup>3</sup>,4-diazaphosphasiletidine, C<sub>22</sub>H<sub>32</sub>ClN<sub>2</sub>PSi.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2018, v. 233, n. 1, p. 139, doi. 10.1515/ncrs-2017-0226
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The pseudosymmetric crystal structure of 2-(2-naphthalenyl)-3-nitro-2H-1-benzopyran, C<sub>38</sub>H<sub>26</sub>N<sub>2</sub>O<sub>6</sub>.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2017, v. 232, n. 6, p. 893, doi. 10.1515/ncrs-2017-0047
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The crystal structure of tris(μ2-1,3-bis(4,4,4-trifluoro-3-oxido-1-(oxo)but- 2-en-1-yl)phenyl-Κ<sup>4</sup>O,O':O'',O''')-bis(1,2-dimethoxyethane-Κ²O,O') dilutetium(III), C<sub>50</sub>H<sub>38</sub>F<sub>18</sub>Lu<sub>2</sub>O<sub>16</sub>.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2017, v. 232, n. 6, p. 1021, doi. 10.1515/ncrs-2017-0145
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The crystal structure of N,N-dimethyl-2,6-dip- tolylpyrimidin-4-amine, C<sub>20</sub>H<sub>21</sub>N<sub>3</sub>.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2017, v. 232, n. 6, p. 1029, doi. 10.1515/ncrs-2017-0161
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The crystal structure of (S)-2-benzylsuccinic acid, C<sub>11</sub>H<sub>12</sub>O<sub>4</sub>.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2017, v. 232, n. 6, p. 975, doi. 10.1515/ncrs-2017-0106
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Crystal structure of the salt 1,1'-(ethane-1,2- diyl)bis(1,4-diazabicyclo[2.2.2]octan-1-ium) diperchlorate, C<sub>14</sub>H<sub>28</sub>N<sub>4</sub>(ClO<sub>4</sub>)<sub>2</sub>.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2017, v. 232, n. 6, p. 919, doi. 10.1515/ncrs-2017-0079
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Crystal structure of ethyl 1-(3,4-dimethylphenyl)- 5-methyl-1H-1,2,3-triazole-4-carboxylate, C<sub>14</sub>H<sub>17</sub>N<sub>3</sub>O<sub>2</sub>.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2017, v. 232, n. 6, p. 979, doi. 10.1515/ncrs-2017-0112
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Crystal structure of bis(μ3-methanolato-?3O:O:O)-bis(μ<sub>2</sub>-methanolato- 7#922;²O:O)-dimethanol-bis{6,6'-(1,3-dihydroxyl-2-acetylpropane-1,3-diyl) bis(2-chloro-4-bromophenolato)}tetramanganese(III) C<sub>40</sub>Hl<sub>40</sub>Br4Cl<sub>4</sub>Mn<sub>4</sub>O<sub>16</sub>.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2017, v. 232, n. 6, p. 851, doi. 10.1515/ncrs-2017-0002
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Crystal structure of 1,3-dimethyl-5,5- dibenzylbarbituric acid, C<sub>20</sub>H<sub>20</sub>N<sub>2</sub>O<sub>3</sub>.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2017, v. 232, n. 6, p. 993, doi. 10.1515/ncrs-2017-0124
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Crystal structure of 1-{4-[(5-Chloro-2-hydroxybenzylidene) amino]phenyl} ethanone O-ethyloxime, C<sub>17</sub>H<sub>17</sub>ClN<sub>2</sub>O<sub>2</sub>.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2017, v. 232, n. 6, p. 999, doi. 10.1515/ncrs-2017-0129
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Crystal structure of 1-(carboxymethyl)-1Hbenzo[ d][1,2,3]triazole 3-oxide, C<sub>8</sub>H<sub>7</sub>N<sub>3</sub>O<sub>3</sub>.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2017, v. 232, n. 6, p. 1043, doi. 10.1515/ncrs-2017-0181
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A single crystal study on 2-(methylcarbamoyl) benzoic acid, C<sub>9</sub>H<sub>9</sub>NO<sub>3</sub>.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2017, v. 232, n. 6, p. 917, doi. 10.1515/ncrs-2017-0078
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Crystal structure of (Z)-2-((2-bromo-1-phenylvinyl) oxy)benzonitrile, C<sub>15</sub>H<sub>10</sub>BrNO.
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- Zeitschrift für Kristallographie / New Crystal Structures, 2016, v. 231, n. 2, p. 547, doi. 10.1515/ncrs-2015-0181
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