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 Density functional theory Plane wave Bulk modulus Thermal expansion Quantum ESPRESSO Ion Intermolecular force Heat capacity Fermi level Espresso Pseudopotential Adsorption Band gap X-ray crystallography Carbon HOMO/LUMO Ferromagnetism Permittivity Electronvolt Shear modulus Entropy Semiconductor Thermal conductivity Sintering Finite element method Wurtzite Thymine Relative permittivity Acid PH Scanning electron microscope Mass spectrometry Enthalpy Phase transition Differential scanning calorimetry Graphene Valence and conduction bands Turkish language
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Density functional theory  8 times
Plane wave  3 times
Bulk modulus  3 times
Thermal expansion  2 times
Ion  2 times
Intermolecular force  2 times
Heat capacity  2 times
Fermi level  2 times
Entropy  2 times
Dependent and independent variables  2 times
Adsorption  2 times
Ytterbium  1 time
Vanadium  1 time
Thymine  1 time
Thermal conductivity  1 time
Superconductivity  1 time
Speed of sound  1 time
Shear modulus  1 time
Semiconductor  1 time
Relative permittivity  1 time
Quantum tunnelling  1 time
Quantum mechanics  1 time
Proton  1 time
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Cauchy distribution  1 time
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Antibiotics  1 time
Alkaline earth metal  1 time
Acid  1 time

Publications tagged with this subject: 13

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1. Lattice dynamics and thermodynamic properties of alkaline-earth metal carbides XC ($$\hbox {X}=\hbox {Ca}$$ X=Ca , Sr and Ba) in the rocksalt structure: a first-principles study

2. Effects of Fluorine Doping and Pressure on the Electronic Structure of LaO1−x F x FeAs Superconductor: a First Principle Study

3. First-principles investigation of the equation of state and elastic properties of perovskite-type SrW(O,N)3 under hydrostatic pressures up to 139 GPa

4. A first-principles study of structural and mechanical properties of Ti3AlCxN1-x alloys

5. Thymine adsorption on two-dimensional boron nitride structures: first-principles studies

6. First-Principles Calculations of Structural, Electronic and Optical Properties of Ternary Semiconductor Alloys ZAs x Sb1−x (Z = B, Al, Ga, In)

7. Crystalline hydrates of calix[4]arene-para-sulfonic acid with n (n = 6–16) water molecules: a structure modeling

8. Ab initio study of tunable band gap of monolayer and bilayer phosphorene by the vertical electronic field

9. Thermodynamic Properties of Compressed CuX (X = Cl, Br) Compounds: Ab Initio Study

10. Thermophysical Properties of Cerium and Ytterbium via Local Pseudopotential with Mean Field Potential Approach at Extreme Environment

11. Electronic Structure and Magnetic Properties of V-Monodoped and (V, Al)-Codoped 4H-SiC

12. Electro-optic response of metal halide $$\hbox {CsPbI}_3$$ CsPbI3 : A first-principles study

13. Complexes of arzanol with a Cu2+ ion: a DFT study


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