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CASTEP

CASTEP is a commercial software package which uses density functional theory with a plane wave basis set to calculate the electronic properties of… 
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Related topics

Related topics

8 relations
Basis set (chemistry)Conjugate gradient methodDensity functional theoryEwald summation

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2015
2015
A solid-state 17 O NMR study of platinum-carboxylate complexes: carboplatin and oxaliplatin
We report synthesis and solid-state NMR characterization of two 17O-labeled platinum anticancer drugs: cis-diammine(1,1… 
2015
2015
Are the amide bonds in N-acyl imidazoles twisted? A combined solid-state 17O NMR, crystallographic, and computational study
We report synthesis of 17O-labeling and solid-state 17O NMR measurements of three N-acyl imidazoles of the type R-C(17O)-Im: R… 
2015
2015
A Python interface to CASTEP
This report documents a successful pilot project and feasibility study for adding a Python interface to the CASTEP first… 
2014
2014
STRUCTURE AND ECOLOGY OF FOREST PLANT COMMUNITY IN TOGO
FOLEGA F, ZHANG CY, WOEGAN YA, WALA K, DOURMA M, BATAWILA K, SEBURANGA JL, ZHAO XH & AKPAGANA K. 2014. Structure and ecology of… 
2014
2014
Seismic Stratigraphic Analysis Fordepositional Environmentand Hydrocarbon Occurrence Appraisal using Attributes
Seismic stratigraphical interpretation of rock deposits has been done using migrated 3D seismic data in SEGY format. This has… 
2014
2014
First-principles investigation of the structural, electronic and elastic properties of MgxAl4−xSr (x = 0, 0.5, 1) phases
2010
2010
A density functional theory study of the relative stability of the iron disulfide polymorphs , Pyrite and Marcasite
The performance of density functional theory (DFT) has been widely examined with regard to its ability to predict the properties… 
2005
2005
Initial growth processes of ultra-thin Ni-layers on Si(111) and electronic structure of epitaxially grown NiSi2
2005
2005
Pathways for dissociative ethane chemisorption on Pt{1 1 0} (1 × 2) using density functional theory
2004
2004
The structure and bonding of carbonate on Ag(1 1 0): a density-functional theory study
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