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Molecular Dynamics Inc gaussian 16 program package
Gaussian 16 Program Package, supplied by Molecular Dynamics Inc, 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/gaussian+16+program+package/gaussian+16/pm38410826-110-39-52
Average 90 stars, based on 1 article reviews
gaussian 16 program package - by Bioz Stars, 2026-09
90/100 stars

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Article Title: Comprehending radicals, diradicals and their bondings in aggregates of imide-fused polycyclic aromatic hydrocarbons
Article Snippet: .. References - 34 Computational Details Density functional theory (DFT) calculations of imide-fused polycyclic aromatic hydrocarbons (IPAHs) in this article are all implemented with Gaussian 16 program package.1 Through DFT calculation, we get electronic structures and essential parameters for Davydov ansatz calculation.2–4 Multiwfn is a powerful wave function analysis tool.5 Based on the wavefunction obtained by DFT calculation, it is used to extract molecular orbital file, calculate Mayer bond order, spin density, electrostatic potential (ESP) and interaction region indicator (IRI) in our work.6–10 Visual Molecular Dynamics (VMD) software is for rendering molecular and aggregate structure images and isosurface maps.11 In our work, being dissolved and ionized in hydrazine hydrate solution, NDI derivatives show anion radical character. ..

Article Title: On-surface synthesis and characterization of polyynic carbon chains.
Article Snippet: .. The Tersoff-Hamann method [38 ] was used to obtain the simulated STM images. ωB97XD exchangecorrelation functional [39 ] in conjunction with def2-TZVP [40 ] basis sets was used for the electronic HOMO–LUMO gaps of the C14 polyyne using the Gaussian 16 program package [41 ] combined with Multiwfn 3.8 code and Visual Molecular Dynamics (VMD 1.9) [42 ]. ..

Software:

Article Title: Comprehending radicals, diradicals and their bondings in aggregates of imide-fused polycyclic aromatic hydrocarbons
Article Snippet: .. References - 34 Computational Details Density functional theory (DFT) calculations of imide-fused polycyclic aromatic hydrocarbons (IPAHs) in this article are all implemented with Gaussian 16 program package.1 Through DFT calculation, we get electronic structures and essential parameters for Davydov ansatz calculation.2–4 Multiwfn is a powerful wave function analysis tool.5 Based on the wavefunction obtained by DFT calculation, it is used to extract molecular orbital file, calculate Mayer bond order, spin density, electrostatic potential (ESP) and interaction region indicator (IRI) in our work.6–10 Visual Molecular Dynamics (VMD) software is for rendering molecular and aggregate structure images and isosurface maps.11 In our work, being dissolved and ionized in hydrazine hydrate solution, NDI derivatives show anion radical character. ..



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