dmol3 package (Accelrys)

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Accelrys dmol3 package
Dmol3 Package, supplied by Accelrys, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/dmol3+package/dmol3+module/pm41575856-290-2-7
Average 86 stars, based on 1 article reviews

dmol3 package - by Bioz Stars, 2026-09

86/100 stars

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Article Title: Atomic structure of different surface terminations of polycrystalline ZnPd
Article Snippet: The DMol3 package is employed in the commercial DFT Electronic Structure Program, Biovia Materials Studio [33,34], to calculate kinetic stability and thermodynamic energies.

Article Title: Tuning the Ni-Oxide Layer Structure on NiFe Alloys for High Oxygen Evolution Reaction Activity
Article Snippet: The density function theoretical (DFT) calculations were carried out by use of the DMol3 package (BIOVIA, version 2021).

Adsorption:

Article Title: Polystyrene nanoplastics readily penetrate intestine and cause sex-specific effects mediated by bile acids and microbiome.
Article Snippet: .. Using the Dmol3 package in Materials Studio (Accelrys, USA), the adsorption energy of BAs on polystyrene nanoparticles were calculated. ..

Software:

Article Title: Activated LiBH4 and Ni/LiBH4-assisted CO2 hydrogenation to C1, C2 products at low temperature
Article Snippet: We found that the activated LiBH4 or Ni/LiBH4 can effectively assist CO2 hydrogenation into C1 and C2 products at low temperature (100–300 °C).. After CO2 hydrogenation over the activated LiBH4 or Ni/LiBH4, CH4 with approximately 100 % selectivity was formed in the gas phase products.. CH3OH, HCOO , and high-value CH3CH2OH were observed in aqueous solution of spent LiBH4 or Ni/LiBH4 after CO2 hydrogenation.

Article Title: Rapid and efficient recovery of Au(I) from cyanide gold leachate via quaternary ammonium-functionalized chitosan fibers: Insights into synthesis mechanism and adsorption behavior
Article Snippet: For recovering gold from gold cyanide (Au(I)) leachate, quaternary ammonium (R4N) functionalized chitosan fibers (QECFs) were developed.. The synthesis process was finely tuned via the Box–Behnken design to maximize Au(I) adsorption efficacy.. Additionally, the environmental impacts and estimated manufacturing costs of preparing QECFs were assessed through life cycle assessment and economic analysis.

Functional Assay:

Article Title: SO2 sensing performance of silicon substitutional doped (8,0) carbon nanotube: A density functional theory study
Article Snippet: .. Density functional theory (DFT) calculations were carried out using DMol3 package from Accelrys [38–40] which is based on the linear combination of atomic orbitals. ..

Article Title: NiFe Alloy Integrated with Amorphous/Crystalline NiFe Oxide as an Electrocatalyst for Alkaline Hydrogen and Oxygen Evolution Reactions
Article Snippet: .. High-accuracy electronic structure density function theoretical (DFT) calculations were carried out by use of the DMol3 package (BIOVIA, version 2021).1 The geometric optimizations for periodic boundary conditions were carried out with the hardness-conserving semilocal pseudopotential2 and the PBE functional.3 The geometry optimizations were carried out with medium-quality settings (convergence criteria, 2 × 10−5 Ha, maximum force 0.004 Ha/Å, maximum displacement 0.005 Å with a numeric quality basis set with polarization functions), with all-electron basis. ..

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