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Novel Tetragonal Boron Pnictides BX (X = N, P, As, Sb, Bi) with Square B2X2 Motifs from Crystal Chemistry and First Principles.
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- Crystals (2073-4352), 2024, v. 14, n. 4, p. 359, doi. 10.3390/cryst14040359
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Superhard Hexagonal sp<sup>3</sup>-Bonded BN Polytypes and BC<sub>2</sub>N from Crystal Chemistry and First Principles.
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- Journal of Superhard Materials, 2024, v. 46, n. 2, p. 81, doi. 10.3103/S1063457624020060
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High-Pressure Phases of Boron Pnictides BX (X = As, Sb, Bi) with Quartz Topology from First Principles.
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- Crystals (2073-4352), 2024, v. 14, n. 3, p. 221, doi. 10.3390/cryst14030221
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Ca<sub>3</sub>Ru<sub>3</sub>Zn<sub>13</sub> – a zinc-rich intermetallic phase composed of closest-packed layers.
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- Zeitschrift für Kristallographie. Crystalline Materials, 2024, v. 239, n. 3/4, p. 93, doi. 10.1515/zkri-2023-0044
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The germanides ScTGe<sub>2</sub> (T = Fe, Co, Ru, Rh) – crystal chemistry, <sup>45</sup>Sc solid-state NMR and <sup>57</sup>Fe Mössbauer spectroscopy.
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- Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2024, v. 79, n. 1, p. 1, doi. 10.1515/znb-2023-0068
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Superdense Hexagonal BP and AlP with Quartz Topology: Crystal Chemistry and DFT Study.
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- Crystals (2073-4352), 2023, v. 13, n. 12, p. 1622, doi. 10.3390/cryst13121622
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Novel Ultrahard Carbon Allotropes from Crystal Chemistry and First Principles: Rhombohedral ene-C<sub>21</sub> and yne-C<sub>24</sub>.
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- Journal of Superhard Materials, 2023, v. 45, n. 6, p. 405, doi. 10.3103/S1063457623060072
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Super‐hard hybrid ene‐C<sub>5</sub>, yne‐C<sub>6</sub>, and ene‐yne‐C<sub>7</sub> allotropes from crystal engineering and first principles.
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- Zeitschrift für Anorganische und Allgemeine Chemie, 2023, v. 649, n. 21, p. 1, doi. 10.1002/zaac.202300103
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Ultrahigh-Density Superhard Hexagonal BN and SiC with Quartz Topology from Crystal Chemistry and First Principles.
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- Crystals (2073-4352), 2023, v. 13, n. 10, p. 1498, doi. 10.3390/cryst13101498
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Cementite-type Y<sub>3</sub>Ru.
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- Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2023, v. 78, n. 9/10, p. 505, doi. 10.1515/znb-2023-0058
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First Principles Search for Novel Ultrahard High-Density Carbon Allotropes: Hexagonal C<sub>6</sub>, C<sub>9</sub>, and C<sub>12</sub>.
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- Journal of Superhard Materials, 2023, v. 45, n. 4, p. 239, doi. 10.3103/S1063457623040056
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Crystal Chemistry and First Principles Studies of Novel Superhard Tetragonal C 7 , C 5 N 2 , and C 3 N 4.
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- Crystals (2073-4352), 2023, v. 13, n. 7, p. 1111, doi. 10.3390/cryst13071111
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- Article
SrMg<sub>2</sub>Ga<sub>2</sub> with ThCr<sub>2</sub>Si<sub>2</sub>-type structure.
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- Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2023, v. 78, n. 6, p. 389, doi. 10.1515/znb-2023-0028
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Novel Ultrahard Extended Hexagonal C 10 , C 14 and C 18 Allotropes with Mixed sp 2 /sp 3 Hybridizations: Crystal Chemistry and Ab Initio Investigations.
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- C, 2023, v. 9, n. 1, p. 11, doi. 10.3390/c9010011
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Ternary magnesium gallides – synthesis, crystal chemistry and properties of CaMgGa, SrMgGa, BaMgGa and YbMgGa.
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- Zeitschrift für Anorganische und Allgemeine Chemie, 2023, v. 649, n. 3, p. 1, doi. 10.1002/zaac.202200361
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Prediction of Novel Ultrahard Phases in the B–C–N System from First Principles: Progress and Problems.
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- Materials (1996-1944), 2023, v. 16, n. 2, p. 886, doi. 10.3390/ma16020886
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Intermetallic compounds RE<sub>2</sub>Ga<sub>2</sub>Mg (RE = Tb–Tm, Lu) with Mo<sub>2</sub>B<sub>2</sub>Fe-type structure.
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- Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2022, v. 77, n. 10, p. 693, doi. 10.1515/znb-2022-0101
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Peierls distortion of the cobalt chain in the low-temperature structure of CoIn<sub>2</sub>.
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- Zeitschrift für Kristallographie. Crystalline Materials, 2022, v. 237, n. 6/7, p. 239, doi. 10.1515/zkri-2022-0020
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RE<sub>3</sub>Rh<sub>2</sub>Sn<sub>4</sub> (RE = Y, Gd–Tm, Lu) – first stannides with Lu<sub>3</sub>Co<sub>2</sub>In<sub>4</sub> type structure.
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- Zeitschrift für Kristallographie. Crystalline Materials, 2022, v. 237, n. 1-3, p. 51, doi. 10.1515/zkri-2022-0007
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Electron Lone-Pairs Stereochemistry and Drastic van derWaals and Pressure Effects in AsF<sub>3</sub> from First Principles.
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- Condensed Matter, 2021, v. 6, n. 3, p. 1, doi. 10.3390/condmat6030031
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Electronic and Magnetic Structures of New Interstitial Boron Sub-Oxides B 12 O 2 :X (X = B, C, N, O).
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- Molecules, 2021, v. 26, n. 1, p. 123, doi. 10.3390/molecules26010123
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Direct observation of nuclear reorganization driven by ultrafast spin transitions.
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- Nature Communications, 2020, v. 11, n. 1, p. 1, doi. 10.1038/s41467-020-15187-y
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Coloring in the ZrBeSi-type structure.
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- Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2019, v. 74, n. 4, p. 307, doi. 10.1515/znb-2019-0010
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ZrNiAl-type gallides with pronounced metal-metal bonding, and the dimorphism of ScPdGa.
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- Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2019, v. 74, n. 1, p. 15, doi. 10.1515/znb-2018-0140
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Chelating Mechanisms of Transition Metals by Bacterial Metallophores "Pseudopaline and Staphylopine": A Quantum Chemical Assessment.
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- Computation, 2018, v. 6, n. 4, p. 56, doi. 10.3390/computation6040056
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First Principles Study of Topochemical Effects and Electronic Structure Relationships between ANCl and A2N2Se (A = Zr, Ce) Assimilated to Pseudo-Binaries: {AN}Cl and {A2N2}Se.
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- Computation, 2018, v. 6, n. 2, p. 30, doi. 10.3390/computation6020030
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Electronic and Structural Dynamics During the Switching of the Photomagnetic Complex [Fe(L<sub>222</sub>N<sub>5</sub>)(CN)<sub>2</sub>].
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- Chemistry - A European Journal, 2018, v. 24, n. 20, p. 5064, doi. 10.1002/chem.201704746
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- Article
The alkaline earth-palladium-germanides Sr<sub>3</sub>Pd<sub>4</sub>Ge<sub>4</sub> and BaPdGe.
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- Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2018, v. 73, n. 3/4, p. 243, doi. 10.1515/znb-2018-0005
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The alkaline earth-palladium-germanides Sr<sub>3</sub>Pd<sub>4</sub>Ge<sub>4</sub> and BaPdGe.
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- Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2018, p. 243, doi. 10.1515/znb-2018-0005
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Two superstructures of Ce<sub>3</sub>Rh<sub>4</sub>Ge<sub>4</sub>.
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- Zeitschrift für Kristallographie. Crystalline Materials, 2018, v. 233, n. 2, p. 81, doi. 10.1515/zkri-2017-2092
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Impact of Spin State Transition on Vibrations of [Fe–(PM–BiA)<sub>2</sub>(NCS)<sub>2</sub>] and [Fe–(PM–PEA)<sub>2</sub>(NCS)<sub>2</sub>] Spin Crossover Compounds: Experimental and Theoretical Far IR and Raman Study.
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- European Journal of Inorganic Chemistry, 2018, v. 2018, n. 3/4, p. 385, doi. 10.1002/ejic.201700979
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First-principles investigations of the electronic and magnetic structures and the bonding properties of uranium nitride fluoride (UNF).
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- Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2017, v. 72, n. 10, p. 725, doi. 10.1515/znb-2017-0096
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The nitridoborate nitrides Mg<sub>3</sub>[BN<sub>2</sub>]N and Ca<sub>3</sub>[BN<sub>2</sub>]N - electronic structure and chemical bonding.
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- Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2017, v. 72, n. 6, p. 433, doi. 10.1515/znb-2017-0035
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Coherent structural trapping through wave packet dispersion during photoinduced spin state switching.
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- Nature Communications, 2017, v. 8, n. 5, p. 15342, doi. 10.1038/ncomms15342
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Electronic structure and chemical bonding in LaIrSi-type intermetallics.
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- Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2017, v. 72, n. 3, p. 207, doi. 10.1515/znb-2016-0230
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Quaternary Germanides RE<sub>3</sub> TRh<sub>4</sub>Ge<sub>4</sub> ( RE = Ce, Pr, Nd; T = Nb, Ta) - A New Coloring Variant of the Aristotype AlB<sub>2</sub>.
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- Zeitschrift für Anorganische und Allgemeine Chemie, 2016, v. 642, n. 18, p. 979, doi. 10.1002/zaac.201600225
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Ternary silicides ScIr<sub>4</sub>Si<sub>2</sub> and RERh<sub>4</sub>Si<sub>2</sub> ( RE = Sc, Y, Tb-Lu) and quaternary derivatives RERh<sub>4</sub>Si2- xSn x ( RE = Y, Nd, Sm, Gd-Lu) - structure, chemical bonding, and solid state NMR spectroscopy.
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- Zeitschrift für Kristallographie. Crystalline Materials, 2016, v. 231, n. 8, p. 475, doi. 10.1515/zkri-2016-1957
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Ab initio studies of the structural, electronic, and optical properties of quaternary B<sub> x</sub>Al<sub> y</sub>Ga<sub>1- x- y</sub>N compounds.
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- Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2016, v. 71, n. 2, p. 125, doi. 10.1515/znb-2015-0149
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Multiscale Experimental and Theoretical Investigations of Spin Crossover Fe<sup>II</sup> Complexes: Examples of [Fe(phen)<sub>2</sub>(NCS)<sub>2</sub>] and [Fe(PM-BiA)<sub>2</sub>(NCS)<sub>2</sub>].
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- International Journal of Molecular Sciences, 2015, v. 16, n. 2, p. 4007, doi. 10.3390/ijms16024007
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The Family of LiCo<sub>6</sub>P<sub>4</sub> Type Compounds - Trends in Electronic Structure and Chemical Bonding.
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- Zeitschrift für Anorganische und Allgemeine Chemie, 2014, v. 640, n. 8/9, p. 1641, doi. 10.1002/zaac.201400123
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Magnesium and Cadmium in Covalently-Bonded Lonsdaleite Networks: Synthesis, Structure, and Bonding of AETMg<sub>2</sub> and Sr TCd<sub>2</sub> ( AE = Ca, Sr; T = Pd, Ag, Pt, Au).
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- Zeitschrift für Anorganische und Allgemeine Chemie, 2013, v. 639, n. 5, p. 707, doi. 10.1002/zaac.201200538
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ScPdZn and ScPtZn with YAlGe Type Structure - Group-Subgroup Relation and <sup>45</sup>Sc Solid State NMR Spectroscopy.
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- Zeitschrift für Anorganische und Allgemeine Chemie, 2013, v. 639, n. 2, p. 246, doi. 10.1002/zaac.201200200
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Interplay of Electronic Structure and Bulk Properties in 2D and 3D Ternary Carbonitrides from First PrinciplesDedicated to Professor Martin Jansen on the Occasion of his 60th Birthday.
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- Zeitschrift für Anorganische und Allgemeine Chemie, 2004, v. 630, n. 15, p. 2587, doi. 10.1002/zaac.200400401
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