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Enhanced Thermoelectric Performance of a HfS<sub>2</sub> Bilayer by Strain Engineering.
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- Journal of Electronic Materials, 2023, v. 52, n. 10, p. 6537, doi. 10.1007/s11664-023-10443-5
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The Structure Properties of Carbon Materials Formed in 2,4,6-Triamino-1,3,5-Trinitrobenzene Detonation: A Theoretical Insight for Nucleation of Diamond-like Carbon.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 16, p. 12568, doi. 10.3390/ijms241612568
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- Article
High Thermoelectric Performance of Janus Monolayer and Bilayer HfSSe.
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- Physica Status Solidi (B), 2022, v. 259, n. 10, p. 1, doi. 10.1002/pssb.202200090
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Anisotropic Reaction Properties for Different HMX/HTPB Composites: A Theoretical Study of Shock Decomposition.
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- Molecules, 2022, v. 27, n. 9, p. 2787, doi. 10.3390/molecules27092787
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- Article
Intermolecular Vibration Energy Transfer Process in Two CL-20-Based Cocrystals Theoretically Revealed by Two-Dimensional Infrared Spectra.
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- Molecules, 2022, v. 27, n. 7, p. 2153, doi. 10.3390/molecules27072153
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Structural exploration and properties of (BN)6 cluster via ab initio in combination with particle swarm optimization method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 5, p. 1, doi. 10.1007/s00214-021-02759-4
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First-principles study on band gaps and transport properties of van der Waals WSe<sub>2</sub>/WTe<sub>2</sub> heterostructure.
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- Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences, 2021, v. 76, n. 4, p. 361, doi. 10.1515/zna-2020-0307
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- Article
Formation and superconducting properties of predicted ternary hydride ScYH<sub>6</sub> under pressures.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 4, p. 1, doi. 10.1002/qua.26459
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First-principles study of structures, elastic and optical properties of single-layer metal iodides under strain.
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- Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences, 2020, v. 75, n. 10, p. 877, doi. 10.1515/zna-2020-0157
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Computational insights of two‐dimensional infrared spectroscopy under electric fields in phosphorylcholine.
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- International Journal of Quantum Chemistry, 2020, v. 120, n. 13, p. 1, doi. 10.1002/qua.26169
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The Reaction and Microscopic Electron Properties from Dynamic Evolutions of Condensed-Phase RDX Under Shock Loading.
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- Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences, 2020, v. 75, n. 4, p. 285, doi. 10.1515/zna-2019-0379
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- Article
Pressure-induced metallization of condensed-phase RDX: molecular dynamic simulations in conjunction with MSST method.
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- Canadian Journal of Chemistry, 2019, v. 97, n. 4, p. 245, doi. 10.1139/cjc-2018-0256
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Detoxification of aflatoxins on prospective approach: effect on structural, mechanical, and optical properties under pressures.
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- Interdisciplinary Sciences: Computational Life Sciences, 2018, v. 10, n. 2, p. 311, doi. 10.1007/s12539-017-0278-8
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First-Principles Calculations for Structural, Elastic, Electronic and Thermodynamic Properties of HfZn<sub>2</sub> under Pressure.
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- Acta Physica Polonica: A, 2018, v. 133, n. 5, p. 1299, doi. 10.12693/APhysPolA.133.1299
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Electronic, elastic, lattice dynamic and thermal conductivity properties of Na<sub>3</sub>OBr via first principles.
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- Physica Status Solidi (B), 2017, v. 254, n. 9, p. n/a, doi. 10.1002/pssb.201700089
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IR Spectra of Different O-Content Hemoglobin from Computational Study: Promising Detector of Hemoglobin Variant in Medical Diagnosis.
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- Interdisciplinary Sciences: Computational Life Sciences, 2017, v. 9, n. 2, p. 322, doi. 10.1007/s12539-017-0217-8
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Electronic and elastic properties of BaLiF<sub>3</sub> with pressure effects: First-principles study.
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- Physica Status Solidi (B), 2016, v. 253, n. 9, p. 1788, doi. 10.1002/pssb.201600094
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First-Principles Study of Electronic, Elastic, and Optical Properties of Yb:CaF<sub>2</sub> Crystals.
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- Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences, 2015, v. 70, n. 11, p. 889, doi. 10.1515/zna-2015-0223
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Structural, Electronic, Elastic and Thermal Properties of Li<sub>2</sub>AgSb: First-Principles Calculations.
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- Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences, 2015, v. 70, n. 8, p. 611, doi. 10.1515/zna-2015-0127
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Physical properties of osmium dinitride with fluorite, pyrite, marcasite, and monoclinic structures under high pressure: First-principles study.
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- Canadian Journal of Physics, 2015, v. 93, n. 4, p. 424, doi. 10.1139/cjp-2014-0228
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Thermal decomposition of solid phase nitromethane under various heating rates and target temperatures based on ab initio molecular dynamics simulations.
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- Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2438-7
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Pressure-induced metallization of condensed phase β-HMX under shock loadings via molecular dynamics simulations in conjunction with multi-scale shock technique.
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- Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2350-1
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PHASE TRANSITION AND THERMODYNAMIC PROPERTIES OF MAGNESIUM FLUORIDE BY FIRST PRINCIPLES.
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- International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2014, v. 28, n. 8, p. -1, doi. 10.1142/S021797921450026X
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PHASE TRANSITION, ELASTIC AND THERMODYNAMIC PROPERTIES OF BERYLLIUM VIA FIRST PRINCIPLES.
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- International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2013, v. 27, n. 24, p. -1, doi. 10.1142/S0217979213501300
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First-principle calculations of the structure and elastic properties of GaAs under pressure.
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- Canadian Journal of Physics, 2009, v. 87, n. 2, p. 153, doi. 10.1139/P08-134
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