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Accelrys plane wave pseudopotential code castep
Plane Wave Pseudopotential Code Castep, supplied by Accelrys, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/pseudopotential+plane-wave+code+castep/castep+plane+wave+code/pm18491845-66-35-45
Average 90 stars, based on 1 article reviews
plane wave pseudopotential code castep - by Bioz Stars, 2026-11
90/100 stars

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Article Title: Electrochemical methods, quantum chemical, and molecular dynamics methods to analyze the corrosion inhibition mechanism of phytic acid/praseodymium composite conversion coating on the AZ31B magnesium alloy
Article Snippet: AZ31B has the advantages of high specific strength, low melting point and good toughness, but one of the significant disadvantages is poor corrosion resistance.. This topic designed and prepared a corrosion-resistant composite coating of organic polymer phytic acid and rare earth praseodymium salt based on this characteristic.. The test results show that the corrosion resistance of the PA/Pr composite coating is more potent than that of a single phytic acid conversion coating, and the surface of the composite layer is clustered particles with good compactness.

Article Title: Local atomic structure analysis around Mg atom doped in GaN by X-ray absorption spectroscopy and spectrum simulations
Article Snippet: Geometry optimizations of the structures and XANES spectrum simulations were performed through DFT calculations using the CASTEP plane-wave code (Clark et al., 2005), aided by software from Materials Studio (BIOVIA).

Article Title: A Prolific Solvate Former, Galunisertib, under the Pressure of Crystal Structure Prediction, Produces Ten Diverse Polymorphs.
Article Snippet: Periodic electronic structure calculations were performed using the CASTEP86-87 plane wave code, as implemented in BIOVIA Materials Studio 2016, using the PBE generalized gradient approximation (GGA) exchange-correlation density functional88 and ultrasoft pseudopotentials89 along with a semi-empirical Tkatchenko and Scheffler (TS) dispersion correction,90 a k-point spacing of 2 × 0.05 ÅW: and a 780 eV cutoff energy for the plane wave basis (PBE+TS).

Article Title: Strain-sensitive optical properties of monolayer tungsten diselenide
Article Snippet: As representative layered quantum materials, monolayer (1L) transition metal dichalcogenides (TMDs) have optical and electronic properties that can be controlled by crystal strain, allowing expanded applications using strain engineering.. Raman and Photoluminescence (PL) spectroscopy are the most widely used analytical tools for studying strain in 1L TMDs.. Although studies have been reported on strain engineering of 1L TMDs, only results with strain greater than 0.2 % have been reported.

Article Title: Explainable Artificial Intelligence Approach to Identify the Origin of Phonon‐Assisted Emission in WSe<sub>2</sub> Monolayer
Article Snippet: In detail, we computed two ICE values by setting ε to σi, the standard deviation of xi in X and computed the pixel value as follows: ICEpixelðxðjÞi Þ 1⁄4 ICE xðjÞi , σi þ ICE xðjÞi , σi 2σi (3) Theoretical Calculation: Quantum mechanical simulations were performed using the plane-wave method (CASTEP) as implemented in the BIOVIA Materials Studio platform.

Functional Assay:

Article Title: Symmetry-Breaking Manipulated Channel Ergodicity in Intramolecular Singlet Fission Uncovered Statistically by Molecular Dynamics Samplings.
Article Snippet: .. Under the standard NVT ensemble and at DFT level, the DP-Mes or DP-TIPS in ethanol was first equilibrated for 5 ns and then a 2 ps AIMD trajectory was recorded at room temperature 300 K. The 5 ns MD simulations were accomplished using the plane wave pseudopotential and density functional theory-based Castep computing engine implemented in Materials Studio from Accelrys Inc.1 and carried out in the canonical NVT ensemble using a time step of 1 fs and the target temperature was set to 300 K. The 2 ps AIMD simulations were performed using the CP2K/Quickstep software package. ..

Software:

Article Title: Symmetry-Breaking Manipulated Channel Ergodicity in Intramolecular Singlet Fission Uncovered Statistically by Molecular Dynamics Samplings.
Article Snippet: .. Under the standard NVT ensemble and at DFT level, the DP-Mes or DP-TIPS in ethanol was first equilibrated for 5 ns and then a 2 ps AIMD trajectory was recorded at room temperature 300 K. The 5 ns MD simulations were accomplished using the plane wave pseudopotential and density functional theory-based Castep computing engine implemented in Materials Studio from Accelrys Inc.1 and carried out in the canonical NVT ensemble using a time step of 1 fs and the target temperature was set to 300 K. The 2 ps AIMD simulations were performed using the CP2K/Quickstep software package. ..



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Accelrys plane wave pseudopotential code castep
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