dmol3 numerical-based density-functional computer software implemented in materials studio 3.2 (Accelrys)
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Accelrys
dmol3 numerical-based density-functional computer software implemented in materials studio 3.2
Dmol3 Numerical Based Density Functional Computer Software Implemented In Materials Studio 3.2, 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/dmol3+numerical-based+density-functional+computer+software+implemented+in+materials+studio+3%2E2/dmol3/10__1166_slash_jctn__2008__1106-32-14-19
Average 90 stars, based on 1 article reviews
Dmol3 Numerical Based Density Functional Computer Software Implemented In Materials Studio 3.2, 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/dmol3+numerical-based+density-functional+computer+software+implemented+in+materials+studio+3%2E2/dmol3/10__1166_slash_jctn__2008__1106-32-14-19
Average 90 stars, based on 1 article reviews
dmol3 numerical-based density-functional computer software implemented in materials studio 3.2 - by Bioz Stars,
2026-10
90/100 stars
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other:Article Title: Interaction of Porphine with Closed-End Zigzag (6,0) Single-Walled Carbon Nanotube: The Effect of Parameters in DMol<SUP>3</SUP> DFT Calculations Article Snippet: The question was addressed whether the use of the minimal basis set (MIN) available in the DMol3 module of Materials Studio from Accelrys, Inc., is capable of producing realistic results in the studies of porphyrin—single-walled carbon nanotube (SWNT) systems.. In particular, we performed a detailed analysis of how the selection of basis set (MIN vs. the double numerical basis sets DN, DND and DNP), as well as the choice of DFT semi-core pseudopotentials (DSPP) versus all-electron treatment, influence the computation results for the model system of metal-free porphine ligand interacting with a closed-end zigzag (6,0) SWNT.. We found that the use of MIN basis set produces unrealistic results in terms of geometries, plots of electrostatic potential, HOMO and LUMO orbitals, and thus calculated energies cannot be trustable either. |