Materials | Free Full-Text | Study of the Structure, Electronic and Optical Properties of BiOI/Rutile-TiO2 Heterojunction by the First-Principle Calculation
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
First principles calculation of ELNES/XANES using CASTEP
First principles calculation of ELNES/XANES using CASTEP
First principles calculation of ELNES/XANES using CASTEP
Separations | Free Full-Text | Adsorption Characteristics and Mechanism of Calcium Ions on Different Molybdenite Surfaces via Experiments and DFT Simulations
Experimental vs. CASTEP calculated lattice parameters | Download Scientific Diagram
c2x and Potentials
Can someone please help with calculating the Cohesion energy and Ethalpy of formation? | ResearchGate
Electronic Passivation Schemes | Max-Planck-Institut für Eisenforschung GmbH
Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids | Journal of Chemical Theory and Computation
Analysis of Magnetic moment in CASTEP ? | ResearchGate
An atom-to-circuit modeling approach to all-2D metal–insulator–semiconductor field-effect transistors | npj 2D Materials and Applications
CASTEP study for mapping phase stability, and optical parameters of halide perovskite CsSiBr3 for photovoltaic and solar cell applications - ScienceDirect
PPT - Norm-conserving pseudopotentials in electronic structure calculations PowerPoint Presentation - ID:892974
Norm-conserving pseudopotentials in CASTEP
First-principles calculations of structural, elastic and electronic properties of (TaNb)0.67(HfZrTi)0.33 high-entropy alloy under high pressure
PDF) First Principles Study of Structural and Elastic Properties of BaWO4 Scheelite Phase Structure under Pressure | abdelouahab bentabet - Academia.edu
Frontiers | Adsorption Behaviors of Different Water Structures on the Fluorapatite (001) Surface: A DFT Study
First principles calculation of ELNES/XANES using CASTEP
QuantumATK: An integrated platform of electronic and atomic-scale modelling tools – arXiv Vanity
An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As) | Scientific Reports
Castep Workshop 2007: Session 1
On-the-fly pseudopotential generation in CASTEP - CCPForge
Atomic dipole matrix elements calculated with and without PAW... | Download Scientific Diagram
Can someone please help with calculating the Cohesion energy and Ethalpy of formation? | ResearchGate
PDielec: The calculation of infrared and terahertz absorption for powdered crystals - Kendrick - 2016 - Journal of Computational Chemistry - Wiley Online Library
