dftb module (Accelrys)
90
Structured Review
Accelrys
dftb module
Dftb Module, 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/dftb/dftb++module/pm40085739-84-62-67
Average 90 stars, based on 1 article reviews
Dftb Module, 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/dftb/dftb++module/pm40085739-84-62-67
Average 90 stars, based on 1 article reviews
dftb module - by Bioz Stars,
2026-10
90/100 stars
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other:Article Title: DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. Article Snippet: DFTB+ is included as a module in the commercial modeling and Article Title: Theoretical and experimental studies of the corrosion inhibition effect of nitrotetrazolium blue chloride on copper in 0.1 M H2SO4 Article Snippet: The inhibition effect of nitrotetrazolium blue chloride (NTBC) on copper corrosion in 0.1 M H2SO4 solution was investigated by quantum chemical calculations, molecular dynamic (MD) simulations, electrochemical measurements, and scanning electron microscopy (SEM) surface morphological examination.. X-ray photoelectron spectroscopy (XPS) measurements were also employed to study the adsorbed layer of NTBC on the copper surface.. Adsorption behaviors of NTBC on copper surfaces were studied by MD simulations. Article Title: Atomistic Simulation: A Unique and Powerful Computational Tool for Corrosion Inhibition Research Article Snippet: It is difficult to understand the atomistic information on the interaction at themetal/corrosion inhibitor interface experimentally which is a key to understanding the mechanism by which inhibitors prevent the corrosion of metals.. Atomistic simulations (molecular dynamics and Monte Carlo) are mostly performed in corrosion inhibition research to give deeper insights into the mechanism of inhibition of corrosion inhibitors on metal surfaces at the atomic and molecular time scales.. A lot of works on the use of molecular dynamics and Monte Carlo simulation to investigate corrosion inhibition phenomenon have appeared in the literature in recent times. Software:Article Title: Elucidating the Effects of Solvating Side Chains on the Rigidity and Aggregation Tendencies of Conjugated Polymers with Molecular Dynamics Simulations Using DFT Tight Binding. Article Snippet: Poly(phenylene ethynylene) (PPE) and a series of PPE derivatives were studied using Density Functional Theory– Tight Binding in order to generate molecular dynamics simulations in the gas phase.. Dihedral angles between adjacent phenylene units were measured over time to generate a histogram of conjugation lengths where conjugation length was defined by planarity.. The average effective conjugation lengths for these polymers were extracted from this data. Construct:Article Title: Elucidating the Effects of Solvating Side Chains on the Rigidity and Aggregation Tendencies of Conjugated Polymers with Molecular Dynamics Simulations Using DFT Tight Binding. Article Snippet: Poly(phenylene ethynylene) (PPE) and a series of PPE derivatives were studied using Density Functional Theory– Tight Binding in order to generate molecular dynamics simulations in the gas phase.. Dihedral angles between adjacent phenylene units were measured over time to generate a histogram of conjugation lengths where conjugation length was defined by planarity.. The average effective conjugation lengths for these polymers were extracted from this data. Generated:Article Title: Theoretical Study of Size Effects on Surface Chemical Properties for Nanoscale Diamond Particles Article Snippet: Nanodiamond has displayed some unique physical and chemical properties compared to bulk diamond, which broadens its applications in various areas.. However, a more detailed picture of nanodiamond quantum confinements is still missing from a theoretical point of view.. This investigation presents a study where the effects of onedimension (i.e., diamond thin films) and three-dimension (i.e., nanodiamond particles) confinement on surface reactivity, and properties, have been calculated using density functional theory (DFT) and tight binding density functional theory (DFTB) methods. |