16 revision a.03 software package (Gaussian inc)
90
Structured Review
Gaussian inc
16 revision a.03 software package
16 Revision A.03 Software Package, supplied by Gaussian 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/03+software+package/16+revision+a+03+software+package/pmc12029437-196-4-12
Average 90 stars, based on 1 article reviews
16 Revision A.03 Software Package, supplied by Gaussian 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/03+software+package/16+revision+a+03+software+package/pmc12029437-196-4-12
Average 90 stars, based on 1 article reviews
16 revision a.03 software package - by Bioz Stars,
2026-09
90/100 stars
Images
Related Articles
Nuclear Magnetic Resonance:Article Title: A Hybrid Solid‐State NMR and Electron Microscopy Structure‐Determination Protocol for Engineering Advanced para ‐Crystalline Optical Materials Article Snippet: Global orbital cutoff value is 3.9 Å. NMR chemical shift calculations for monomers were performed by optimizing the structure using the Gaussian 03 software package (Gaussian, Inc., Wallingford, CT) with the Becke, Lee, Yang, and Parr (BLYP) exchange-correlation functional with 6-311G basis set and using the NMR module in Gaussian. .. Global orbital cutoff value is 3.9 Å. NMR chemical shift calculations for monomers were performed by optimizing the structure using the Software:Article Title: A Hybrid Solid‐State NMR and Electron Microscopy Structure‐Determination Protocol for Engineering Advanced para ‐Crystalline Optical Materials Article Snippet: Global orbital cutoff value is 3.9 Å. NMR chemical shift calculations for monomers were performed by optimizing the structure using the Gaussian 03 software package (Gaussian, Inc., Wallingford, CT) with the Becke, Lee, Yang, and Parr (BLYP) exchange-correlation functional with 6-311G basis set and using the NMR module in Gaussian. .. Global orbital cutoff value is 3.9 Å. NMR chemical shift calculations for monomers were performed by optimizing the structure using the Article Title: Complexation facilitated reduction of aromatic N-oxides by aqueous Fe(II)-tiron complex: reaction kinetics and mechanisms. Article Snippet: Rapid reduction of carbadox (CDX), olaquindox and several other aromatic N-oxides were investigated in aqueous solution containing Fe and tiron.. Consistent with previous work, the 1:2 Fe−tiron complex, FeL2, is the dominant reactive species as its concentration linearly correlates with the observed rate constant kobs under various conditions.. The N-oxides without any side chains were much less reactive, suggesting direct reduction of the N-oxides is slow. Article Title: Adsorption of Polychlorinated biphenyls on gold colloid by surface-enhanced Raman spectroscopy and density functional theory Article Snippet: Both the adsorption orientation and the charge transfer mechanism of two polychlorinated biphenyls (PCBs, 4, 4-dichlorobiphenyl (PCB15) & 2, 4, 4-trichlorobiphenyl (PCB28)) on the gold nanoparticles surface were studied based on theory and surface-enhanced Raman spectroscopy (SERS) in this paper.. To explore the spectral differences, the PCBs-(Au)3 model was established by comparing the calculation with the actual spectra.. The results showed that destruction of structural symmetry led to benzene vibration peak split in Raman spectra. Article Title: Atmospheric Oxidation Mechanism and Kinetic Studies for OH and NO 3 Radical-Initiated Reaction of Methyl Methacrylate Article Snippet: .. All the calculations were performed with the Article Title: Formation of Halogenated Polyaromatic Compounds by Laccase Catalyzed Transformation of Halophenols. Article Snippet: Laccases are a type of extracellular enzyme produced by fungi, bacteria, and plants.. Laccase can catalyze one-electron oxidation of a variety of phenolic compounds using molecular oxygen as the electron acceptor.. In this study, transformation of halophenols (XPs) in laccase-catalyzed oxidation processes was explored. Article Title: Determination of Controlled Self‐Assembly of a Paracrystalline Material by Homology Modelling with Hybrid NMR and TEM Article Snippet: .. Computational chemical shifts were obtained with the Article Title: Charge stability diagram and addition energy spectrum for single-electron transistor based on Ni-dithiolene derivatives Article Snippet: The present work implements metal organic complexes as islands in the single electron transistor (SET) environment and discusses their behaviour, performance, and functioning in the Coulomb blockade regime.. Density functional theory (DFT) and non-equilibrium Green’s function (NEGF) have been adopted for modelling SETs based on Ni-dithiolene derivatives: Tetrathiafulvalene [ttf], bis (ethylene-1,2-dithiolato) Nickel [Ni(edt)2] and its derivatives [Ni(dmit)(edt)] and [Ni(dmit)2], where edt is 1,2-ethenedithiolate and dmit is 1,3dithiole-2-thione-4,5-dithiolate.. The derivatives in SET configurations have been analysed in terms of total energies, ionisation energies, affinity energies, charge stability diagrams (CSDs) and addition energies. Functional Assay:Article Title: A Hybrid Solid‐State NMR and Electron Microscopy Structure‐Determination Protocol for Engineering Advanced para ‐Crystalline Optical Materials Article Snippet: Global orbital cutoff value is 3.9 Å. NMR chemical shift calculations for monomers were performed by optimizing the structure using the Gaussian 03 software package (Gaussian, Inc., Wallingford, CT) with the Becke, Lee, Yang, and Parr (BLYP) exchange-correlation functional with 6-311G basis set and using the NMR module in Gaussian. .. Global orbital cutoff value is 3.9 Å. NMR chemical shift calculations for monomers were performed by optimizing the structure using the Article Title: Determination of Controlled Self‐Assembly of a Paracrystalline Material by Homology Modelling with Hybrid NMR and TEM Article Snippet: .. Computational chemical shifts were obtained with the Solvent:Article Title: Complexation facilitated reduction of aromatic N-oxides by aqueous Fe(II)-tiron complex: reaction kinetics and mechanisms. Article Snippet: Rapid reduction of carbadox (CDX), olaquindox and several other aromatic N-oxides were investigated in aqueous solution containing Fe and tiron.. Consistent with previous work, the 1:2 Fe−tiron complex, FeL2, is the dominant reactive species as its concentration linearly correlates with the observed rate constant kobs under various conditions.. The N-oxides without any side chains were much less reactive, suggesting direct reduction of the N-oxides is slow. other:Article Title: Preparation and characterization of room temperature vulcanized silicone rubber using α-amine ketoximesilanes as auto-catalyzed cross-linkers Article Snippet: A series of a-amine ketoximesilanes were prepared and used as autocatalyzed cross-linkers in one component room temperature vulcanized (RTV) silicone rubber.. The synthesized a-amine ketoximesilanes were characterized by Fourier transform infrared spectroscopy (FT-IR) and nuclear magnetic resonance (NMR).. Better performances of RTV silicone rubber including tack free time, viscosity, mechanical performances and thermal stability using a-amine ketoximesilanes as cross-linkers were successfully obtained, in comparison to those performances of RTV silicone rubber using commercial methyltris(methylethylketoxime)silane (MOS) as a cross-linker and dibutyltin dilaurate as a catalyst. |