Exploring the Reliability of DFT Calculations of the Infrared and Terahertz Spectra of Sodium Peroxodisulfate | Journal of Infrared, Millimeter, and Terahertz Waves
An atom-to-circuit modeling approach to all-2D metal–insulator–semiconductor field-effect transistors | npj 2D Materials and Applications
Exploring the Reliability of DFT Calculations of the Infrared and Terahertz Spectra of Sodium Peroxodisulfate | Journal of Infrared, Millimeter, and Terahertz Waves
Atomic dipole matrix elements calculated with and without PAW... | Download Scientific Diagram
An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As) | Scientific Reports
A comparative investigation on the fundamental physical properties of UX2 (X = O, N, C, Si and S) solid nuclear fuel materials: A DFT + U study - ScienceDirect
QuantumATK: An integrated platform of electronic and atomic-scale modelling tools – arXiv Vanity
Castep Workshop 2007: Session 1
First principles calculation of ELNES/XANES using CASTEP
Experimental vs. CASTEP calculated lattice parameters | Download Scientific Diagram
Separations | Free Full-Text | Adsorption Characteristics and Mechanism of Calcium Ions on Different Molybdenite Surfaces via Experiments and DFT Simulations
CASTEP study for mapping phase stability, and optical parameters of halide perovskite CsSiBr3 for photovoltaic and solar cell applications - ScienceDirect
c2x and Potentials
Can someone please help with calculating the Cohesion energy and Ethalpy of formation? | ResearchGate
Castep PDF | PDF | Electronic Band Structure | Mathematical Optimization
1 4.1 Introduction to CASTEP (1) CASTEP is a state-of-the-art quantum mechanics-based program designed specifically for solid-state materials science. - ppt download
First-principles calculations of structural, elastic and electronic properties of (TaNb)0.67(HfZrTi)0.33 high-entropy alloy under high pressure
1 4.1 Introduction to CASTEP (1) CASTEP is a state-of-the-art quantum mechanics-based program designed specifically for solid-state materials science. - ppt download
First principles calculation of ELNES/XANES using CASTEP
Materials | Free Full-Text | Study of the Structure, Electronic and Optical Properties of BiOI/Rutile-TiO2 Heterojunction by the First-Principle Calculation
Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids | Journal of Chemical Theory and Computation
Norm-conserving pseudopotentials in CASTEP
Atomic Description of the Interface between Silica and Alumina in Aluminosilicates through Dynamic Nuclear Polarization Surface-Enhanced NMR Spectroscopy and First-Principles Calculations | Journal of the American Chemical Society
Analysis of Magnetic moment in CASTEP ? | ResearchGate
Frontiers | Adsorption Behaviors of Different Water Structures on the Fluorapatite (001) Surface: A DFT Study
1st Post 2019 | Density Functional Theory and Practice Course
