09 revision e01 program package (Gaussian inc)
90
Structured Review
Gaussian inc
09 revision e01 program package
09 Revision E01 Program 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/09+program+package/09+d+01/pmc11239868-168-23-29
Average 90 stars, based on 1 article reviews
09 Revision E01 Program 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/09+program+package/09+d+01/pmc11239868-168-23-29
Average 90 stars, based on 1 article reviews
09 revision e01 program package - by Bioz Stars,
2026-09
90/100 stars
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Circular Dichroism:Article Title: Switchable Organic Low-Loss Spin Filters Based on Gold-Viologen-Gold Molecular Junctions Article Snippet: Modulating functional groups on molecules can achieve novel electron transport properties in single-molecule electronics.. In this work, three organic radicals including sp2 hybridized O•, NH•, and CH2 are attached to viologen derivatives, and their spin transport is studied by combining density functional theory and nonequilibrium Green’s function (DFT-NEGF) techniques.. Excellent spin filtering efficiency (SFE) is that the α spin transport conductance is about 2 orders of magnitude larger than the β spin conductance, and this is achieved within a low-bias window. Functional Assay:Article Title: Switchable Organic Low-Loss Spin Filters Based on Gold-Viologen-Gold Molecular Junctions Article Snippet: Modulating functional groups on molecules can achieve novel electron transport properties in single-molecule electronics.. In this work, three organic radicals including sp2 hybridized O•, NH•, and CH2 are attached to viologen derivatives, and their spin transport is studied by combining density functional theory and nonequilibrium Green’s function (DFT-NEGF) techniques.. Excellent spin filtering efficiency (SFE) is that the α spin transport conductance is about 2 orders of magnitude larger than the β spin conductance, and this is achieved within a low-bias window. other:Article Title: Substituent Effects on Torsional Strain in Cyclopentene Derivatives: A Computational Study. Article Snippet: Density functional theory calculations were used to create a library of ring strain energies (RSEs) for 73 cyclopentene derivatives with potential use as monomers for ring-opening metathesis polymerization (ROMP).. An overarching goal was to probe how substituent choice may influence torsional strain, which is the driving force for ROMP and one of the most understudied types of RSEs.. Potential trends investigated include substituent location, size, electronegativity, hybridization, and steric bulk. Article Title: Interplay Between the N→C Dative Bond, Intramolecular Chalcogen Bond and π Conjugation in the Complexes Formed by Cyclo[18]carbon and C 14 Polyyne with 1,2,5-Chalcogenadiazoles. Article Snippet: The N!C dative bond (DB), intramolecular chalcogen bond and π conjugation play important roles in determining the structures and properties of some molecular carbon materials and organic/polymeric photovoltaic materials.. In this work, the interplay between the N!C DB, intramolecular chalcogen bond and π conjugation in the complexes formed by cyclo[18]carbon and C14 polyyne with 1,2,5-chalcogenadiazoles has been investigated in detail by using reliable quantum chemical calculations.. This study has made four main findings. Article Title: <i> In vitro</i> investigation of xanthine oxidase inhibitory and antioxidant activities of 3,4,5-trihydroxycinnamic acid Article Snippet: Article Title: Whose Oxygen Atom Is Transferred to the Products? A Case Study of Peracetic Acid Activation via Complexed Mn II for Organic Contaminant Degradation. Article Snippet: Identifying reactive species in advanced oxidation process (AOP) is an essential and intriguing topic that is also challenging and requires continuous efforts.. In this study, we exploited a novel AOP technology involving peracetic acid (PAA) activation mediated by a MnII−nitrilotriacetic acid (NTA) complex, which outperformed ironand cobalt-based PAA activation processes for rapidly degrading phenolic and aniline contaminants from water.. The proposed MnII/NTA/PAA system exhibited non-radical oxidation features and could stoichiometrically oxidize sulfoxide probes to the corresponding sulfone products. Article Title: Molecular dynamics simulations reveal differences in the conformational stability of FtsZs derived from Staphylococcus aureus and Bacillus subtilis Article Snippet: The partial atomic charges of GDP and GTP were calculated using the restrained electrostatic potential methodology based on DFT calculations (B3LYP/6-31G*) using the Article Title: Two turtle-derived tripeptides as ARE-luciferase inducers suppress H2O2-induced oxidative stress Article Snippet: The calculations were performed with the Article Title: A method for the quantitative analysis of Lycium barbarum polysaccharides (LBPs) using Fourier-transform infrared spectroscopy (FTIR): From theoretical computation to experimental application. Article Snippet: • The characteristic band of LBPs was selected by theoretical calculations.. • Introducing internal standards can significantly improve instrument precision.. • Quantitation based on intact polysaccharide marker using the wellestablished technique. |