density functional theory b3lyp functional gaussian 09 program package (Gaussian inc)
90
Structured Review
Gaussian inc
density functional theory b3lyp functional gaussian 09 program package
Density Functional Theory B3lyp Functional Gaussian 09 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/density+functional+theory+b3lyp+functional+gaussian+09+program+package/b3lyp+functional/pm32728907-116-13-26
Average 90 stars, based on 1 article reviews
Density Functional Theory B3lyp Functional Gaussian 09 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/density+functional+theory+b3lyp+functional+gaussian+09+program+package/b3lyp+functional/pm32728907-116-13-26
Average 90 stars, based on 1 article reviews
density functional theory b3lyp functional gaussian 09 program package - by Bioz Stars,
2026-09
90/100 stars
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Functional Assay:Article Title: Pentacyanoferrate(II) complex of pyridine-4- and pyrazine-2-hydroxamic acid as source of HNO: investigation of anti-tubercular and vasodilation activities. Article Snippet: A pharmacophore design approach, based on the coordination chemistry of an intimate molecular hybrid of active metabolites of pro-drugs, known to release active species upon enzymatic oxidative activation, is devised.. This is exemplified by combining two anti-mycobacterial drugs: pyrazinamide (first line) and delamanid (third line) whose active metabolites are pyrazinoic acid (PyzCOOH) and likely nitroxyl (HNO (or NO.)), respectively.. Aiming to generate those active species, a hybrid compound was envisaged by coordination of pyrazine-2-hydroxamic acid (PyzCONHOH) with a Na3[Fe(CN)5] moiety. |