Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids | Journal of Chemical Theory and Computation
c2x and Potentials
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
Electronic Passivation Schemes | Max-Planck-Institut für Eisenforschung GmbH
PDF) First Principles Study of Structural and Elastic Properties of BaWO4 Scheelite Phase Structure under Pressure | abdelouahab bentabet - Academia.edu
First principles calculation of ELNES/XANES using CASTEP
Frontiers | Adsorption Behaviors of Different Water Structures on the Fluorapatite (001) Surface: A DFT Study
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
An atom-to-circuit modeling approach to all-2D metal–insulator–semiconductor field-effect transistors | npj 2D Materials and Applications
Experimental vs. CASTEP calculated lattice parameters | Download Scientific Diagram
First principles calculation of ELNES/XANES using CASTEP
Exploring the Reliability of DFT Calculations of the Infrared and Terahertz Spectra of Sodium Peroxodisulfate | Journal of Infrared, Millimeter, and Terahertz Waves
QuantumATK: An integrated platform of electronic and atomic-scale modelling tools – arXiv Vanity
PPT - Norm-conserving pseudopotentials in electronic structure calculations PowerPoint Presentation - ID:892974
Separations | Free Full-Text | Adsorption Characteristics and Mechanism of Calcium Ions on Different Molybdenite Surfaces via Experiments and DFT Simulations
Optical properties in CASTEP
Castep PDF | PDF | Electronic Band Structure | Mathematical Optimization
On-the-fly pseudopotential generation in CASTEP - CCPForge
Can someone please help with calculating the Cohesion energy and Ethalpy of formation? | ResearchGate
castep tutorial electronic properties calculation and analysis - YouTube
First-principles calculations of structural, elastic and electronic properties of (TaNb)0.67(HfZrTi)0.33 high-entropy alloy under high pressure
CASTEP study for mapping phase stability, and optical parameters of halide perovskite CsSiBr3 for photovoltaic and solar cell applications - ScienceDirect
First principles calculation of ELNES/XANES using CASTEP
Castep Workshop 2007: Session 1
Materials | Free Full-Text | Study of the Structure, Electronic and Optical Properties of BiOI/Rutile-TiO2 Heterojunction by the First-Principle Calculation
