program code version 7.7.1 (TURBOMOLE GmbH)
90
Structured Review
TURBOMOLE GmbH
program code version 7.7.1
Program Code Version 7.7.1, supplied by TURBOMOLE GmbH, 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/program+code+version+7%2E7%2E1/program+package+v7+3/pm40539990-272-55-54
Average 90 stars, based on 1 article reviews
Program Code Version 7.7.1, supplied by TURBOMOLE GmbH, 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/program+code+version+7%2E7%2E1/program+package+v7+3/pm40539990-272-55-54
Average 90 stars, based on 1 article reviews
program code version 7.7.1 - by Bioz Stars,
2026-09
90/100 stars
Images
Related Articles
Nuclear Magnetic Resonance:Article Title: Structural Transition from Closed to Open for the Influenza A M2 Proton Channel as Observed by Proton-Detected Solid-State NMR. Article Snippet: We note in passing that this setup is similar to automated fragmentation QM/MM and (field-adapted) adjustable density matrix assembler-based NMR protocols developed in the past.85−88 All QM NMR calculations were performed on TPSS89 level of theory in its current-density functional generalization via the Dobson model for the kinetic energy density,90,91 as implemented in the Article Title: Switchable protection and exposure of a sensitive squaraine dye within a redox active rotaxane Article Snippet: All subsequent structure optimizations were performed using the Article Title: Computational Investigation of the Chemical Bond between An(III) Ions and Soft-Donor Ligands Article Snippet: These DFT calculations were performed with the Article Title: Computational Investigation of the Chemical Bond between An(III) Ions and Soft-Donor Ligands. Article Snippet: These DFT calculations were performed with the Article Title: Supramolecular complexation of C 60 and C 70 by helical nanographene incorporating N -heterotriangulene and hexabenzocoronene subunits Article Snippet: DFT calculations on the formed complexes were performed with the Article Title: Practical Synthetic Method for Amino Acid-Derived Diazoketones Shelf-Stable Reagents for Organic Synthesis Article Snippet: Details of Calculations All calculations were carried out using Article Title: Oxygen Atom Stabilization by a Main-Group Lewis Acid: Observation and Characterization of an OBeF 2 Complex with a Triplet Ground State Article Snippet: Additional calculations were performed with the Article Title: Synthesis and characterization of copper(<scp>ii</scp>) complexes: their catalytic behavior towards alcohol oxidation using NaOCl as the oxidant Article Snippet: Two mononuclear complexes, [Cu(L1)2] (complex 1) and [Cu(HL2)2](NO3)2 (complex 2) where HL1 is 1-((cyclohexylmethylimino)methyl)-naphthalen-2-ol and HL2 is 4-bromo-2-((2-morpholinoethylimino) methyl)phenol, have been synthesized under mild conditions and characterized by different standard analytical methods.. Single crystal X-ray diffraction analysis shows that the copper atoms in both copper(II) complexes are in a square planar geometry.. These complexes have been used as catalysts in the oxidation of benzyl alcohol and benzyl alcohol with various substituents in the presence of NaOCl as the terminal oxidant. Functional Assay:Article Title: Structural Transition from Closed to Open for the Influenza A M2 Proton Channel as Observed by Proton-Detected Solid-State NMR. Article Snippet: We note in passing that this setup is similar to automated fragmentation QM/MM and (field-adapted) adjustable density matrix assembler-based NMR protocols developed in the past.85−88 All QM NMR calculations were performed on TPSS89 level of theory in its current-density functional generalization via the Dobson model for the kinetic energy density,90,91 as implemented in the Article Title: Switchable protection and exposure of a sensitive squaraine dye within a redox active rotaxane Article Snippet: All subsequent structure optimizations were performed using the Article Title: Computational Investigation of the Chemical Bond between An(III) Ions and Soft-Donor Ligands Article Snippet: These DFT calculations were performed with the Article Title: Computational Investigation of the Chemical Bond between An(III) Ions and Soft-Donor Ligands. Article Snippet: These DFT calculations were performed with the Article Title: Supramolecular complexation of C 60 and C 70 by helical nanographene incorporating N -heterotriangulene and hexabenzocoronene subunits Article Snippet: DFT calculations on the formed complexes were performed with the Article Title: Practical Synthetic Method for Amino Acid-Derived Diazoketones Shelf-Stable Reagents for Organic Synthesis Article Snippet: Details of Calculations All calculations were carried out using Article Title: Oxygen Atom Stabilization by a Main-Group Lewis Acid: Observation and Characterization of an OBeF 2 Complex with a Triplet Ground State Article Snippet: Additional calculations were performed with the Article Title: Synthesis and characterization of copper(<scp>ii</scp>) complexes: their catalytic behavior towards alcohol oxidation using NaOCl as the oxidant Article Snippet: Two mononuclear complexes, [Cu(L1)2] (complex 1) and [Cu(HL2)2](NO3)2 (complex 2) where HL1 is 1-((cyclohexylmethylimino)methyl)-naphthalen-2-ol and HL2 is 4-bromo-2-((2-morpholinoethylimino) methyl)phenol, have been synthesized under mild conditions and characterized by different standard analytical methods.. Single crystal X-ray diffraction analysis shows that the copper atoms in both copper(II) complexes are in a square planar geometry.. These complexes have been used as catalysts in the oxidation of benzyl alcohol and benzyl alcohol with various substituents in the presence of NaOCl as the terminal oxidant. Dispersion:Article Title: Structural Transition from Closed to Open for the Influenza A M2 Proton Channel as Observed by Proton-Detected Solid-State NMR. Article Snippet: We note in passing that this setup is similar to automated fragmentation QM/MM and (field-adapted) adjustable density matrix assembler-based NMR protocols developed in the past.85−88 All QM NMR calculations were performed on TPSS89 level of theory in its current-density functional generalization via the Dobson model for the kinetic energy density,90,91 as implemented in the Article Title: Switchable protection and exposure of a sensitive squaraine dye within a redox active rotaxane Article Snippet: All subsequent structure optimizations were performed using the Article Title: Computational Investigation of the Chemical Bond between An(III) Ions and Soft-Donor Ligands Article Snippet: These DFT calculations were performed with the Article Title: Computational Investigation of the Chemical Bond between An(III) Ions and Soft-Donor Ligands. Article Snippet: These DFT calculations were performed with the Article Title: Supramolecular complexation of C 60 and C 70 by helical nanographene incorporating N -heterotriangulene and hexabenzocoronene subunits Article Snippet: DFT calculations on the formed complexes were performed with the Article Title: Practical Synthetic Method for Amino Acid-Derived Diazoketones Shelf-Stable Reagents for Organic Synthesis Article Snippet: Details of Calculations All calculations were carried out using Article Title: Oxygen Atom Stabilization by a Main-Group Lewis Acid: Observation and Characterization of an OBeF 2 Complex with a Triplet Ground State Article Snippet: Additional calculations were performed with the Article Title: Synthesis and characterization of copper(<scp>ii</scp>) complexes: their catalytic behavior towards alcohol oxidation using NaOCl as the oxidant Article Snippet: Two mononuclear complexes, [Cu(L1)2] (complex 1) and [Cu(HL2)2](NO3)2 (complex 2) where HL1 is 1-((cyclohexylmethylimino)methyl)-naphthalen-2-ol and HL2 is 4-bromo-2-((2-morpholinoethylimino) methyl)phenol, have been synthesized under mild conditions and characterized by different standard analytical methods.. Single crystal X-ray diffraction analysis shows that the copper atoms in both copper(II) complexes are in a square planar geometry.. These complexes have been used as catalysts in the oxidation of benzyl alcohol and benzyl alcohol with various substituents in the presence of NaOCl as the terminal oxidant. |