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From Stability to Superconductivity: A First-Principles Investigation of Sr-N Phases Under Varying Pressures and the N-Enhanced Tc Phenomenon
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High Energy Density Materials
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A DFT study on the electronic structure for iridium nitride under high pressure
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Structural stability, phase transition, and mechanical and electronic properties of transition metal nitrides MN (M=Tc, Re, Os, and Ir): First-principles calculations
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Microscopic theory of hardness and design of novel superhard crystals
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DFT calculation of the electronic structure and optical properties of two strontium germanium nitrides: α-Sr2GeN2 and β-Sr2GeN2
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Strain engineering of the electrocatalytic activity of nitrogen-rich BeN4 Dirac monolayer for hydrogen evolution reaction
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Mechanical Properties of Metal Nitrides for Radiation Resistant Coating Applications: A DFT Study
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First principles phonon calculations in materials science
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Structural, elastic, electronic and magnetic properties of perovskite-like Co3WC, Rh3WC and Ir3WC from first principles calculations
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Thermodynamic Routes to Novel Metastable Nitrogen-Rich Nitrides
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Barium–Nitrogen Phases Under Pressure: Emergence of Structural Diversity and Nitrogen-Rich Compounds
inferredcites →https://doi.org/10.1021/acs.chemrev.9b00804openalex-extracted
Properties and Promise of Catenated Nitrogen Systems As High-Energy-Density Materials
inferredcites →https://doi.org/10.1021/acs.inorgchem.7b03272openalex-extracted
High Pressure and High Temperature Synthesis of the Iron Pernitride FeN2
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Direct Reaction of Nitrogen and Lithium up to 75 GPa: Synthesis of the Li3N, LiN, LiN2, and LiN5 Compounds
inferredcites →https://doi.org/10.1021/acs.jpcc.3c00880openalex-extracted
New Transformation Pathway of cg-N from HeN4 under Moderate Pressure
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Exploring the Real Ground-State Structures of Molybdenum Dinitride
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Emergence of Novel Polynitrogen Molecule-like Species, Covalent Chains, and Layers in Magnesium–Nitrogen Mg x N y Phases under High Pressure
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Unraveling Unique Surface Chemistry of Transition Metal Nitrides in Controlling Selective C–O Bond Scission Pathways of Glycerol
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A promising high-energy-density material
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Correlation between band gap, dielectric constant, Young’s modulus and melting temperature of GaN nanocrystals and their size and shape dependences
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Phase stability, chemical bonding and mechanical properties of titanium nitrides: a first-principles study
inferredcites →https://doi.org/10.1039/c6ra27233aopenalex-extracted
First-principles study of Zr–N crystalline phases: phase stability, electronic and mechanical properties
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Density functional theory study of bulk properties of transition metal nitrides
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Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
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Phase stability and superconductivity of strontium under pressure
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Existence of the β-tin structure in Sr: First evidence from computational approach
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High-energy-density metal nitrides with armchair chains
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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
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Transition Temperature of Strong-Coupled Superconductors
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Pressure-induced superconductivity in strontium and barium
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Projector augmented-wave method
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
inferredcites →https://doi.org/10.1103/physrevb.73.144112openalex-extracted
Complex monoclinic superstructure in Sr-IV
inferredcites →https://doi.org/10.1103/physrevb.78.064103openalex-extracted
Theoretical description of pressure- and temperature-induced structural phase transition mechanisms of nitrogen
inferredcites →https://doi.org/10.1103/physrevb.95.035203openalex-extracted
Frequency-dependent dielectric function of semiconductors with application to physisorption
inferredcites →https://doi.org/10.1103/physrevlett.101.055504openalex-extracted
Universal Elastic Anisotropy Index
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-extracted
Generalized Gradient Approximation Made Simple
inferredcites →https://doi.org/10.1103/revmodphys.73.515openalex-extracted
Phonons and related crystal properties from density-functional perturbation theory
inferredcites →https://doi.org/10.1109/mcse.2007.36openalex-extracted
Project Hosting: Expanding the Scientific Programmer's Toolbox
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Solar Energy-Assisted Electrochemical Splitting of Water. Some Energetical, Kinetical and Catalytical Considerations Verified on MoS2 Layer Crystal Surfaces
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