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
Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids | Journal of Chemical Theory and Computation
Frontiers | Adsorption Behaviors of Different Water Structures on the Fluorapatite (001) Surface: A DFT Study
1st Post 2019 | Density Functional Theory and Practice Course
Can someone please help with calculating the Cohesion energy and Ethalpy of formation? | ResearchGate
PDF) First Principles Study of Structural and Elastic Properties of BaWO4 Scheelite Phase Structure under Pressure | abdelouahab bentabet - Academia.edu
Exploring the Reliability of DFT Calculations of the Infrared and Terahertz Spectra of Sodium Peroxodisulfate | Journal of Infrared, Millimeter, and Terahertz Waves
c2x and Potentials
castep tutorial electronic properties calculation and analysis - YouTube
PDielec: The calculation of infrared and terahertz absorption for powdered crystals – topic of research paper in Chemical sciences. Download scholarly article PDF and read for free on CyberLeninka open science hub.
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
First principles calculation of ELNES/XANES using CASTEP
Experimental vs. CASTEP calculated lattice parameters | Download Scientific Diagram
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
Norm-conserving pseudopotentials in CASTEP
Materials | Free Full-Text | Study of the Structure, Electronic and Optical Properties of BiOI/Rutile-TiO2 Heterojunction by the First-Principle Calculation
PPT - Norm-conserving pseudopotentials in electronic structure calculations PowerPoint Presentation - ID:892974
First-principles calculations of structural, elastic and electronic properties of (TaNb)0.67(HfZrTi)0.33 high-entropy alloy under high pressure
Electronic Passivation Schemes | Max-Planck-Institut für Eisenforschung GmbH
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
Castep Workshop 2007: Session 1
