program package version 7.2 (TURBOMOLE GmbH)
90
Structured Review
TURBOMOLE GmbH
program package version 7.2
Program Package Version 7.2, 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+package+version+7%2E2/program+package+version+7+0/pmc11229059__jz4c01270_si_001-38-9-9
Average 90 stars, based on 1 article reviews
Program Package Version 7.2, 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+package+version+7%2E2/program+package+version+7+0/pmc11229059__jz4c01270_si_001-38-9-9
Average 90 stars, based on 1 article reviews
program package version 7.2 - by Bioz Stars,
2026-10
90/100 stars
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Solvent:Article Title: Conformational Landscapes and Energetics of Carbon Nanohoops and their Ring-in-Ring Complexes Article Snippet: Calculations using density-functional theory (DFT) were performed with the Article Title: UV Absorption and Magnetic Circular Dichroism Spectra of Purine, Adenine, and Guanine: A Coupled Cluster Study in Vacuo and in Aqueous Solution. Article Snippet: The geometry optimizations in solution for both calculations with and without explicit water molecules were carried out at PTE-COSMO-MP2 level employing the ricc2 module of the Article Title: Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures. Article Snippet: Special-purpose classical force fields (FFs) provide good accuracy at very low computational cost but their application is limited to systems for which potential energy functions are available.. This excludes, e.g., most metal-containing proteins or those containing cofactors.. In contrast, the GFN2-xTB semi-empirical quantum chemical method is parameterized for almost the entire Periodic Table. Article Title: New Insights into Ring-In-Ring Complexes of [ n ]Cycloparaphenylenes including the [12]Carbon Nanobelt. Article Snippet: Density-functional calculations Calculations using density-functional theory (DFT) on neutral and charged complexes were performed with the Software:Article Title: Conformational Landscapes and Energetics of Carbon Nanohoops and their Ring-in-Ring Complexes Article Snippet: Calculations using density-functional theory (DFT) were performed with the Article Title: UV Absorption and Magnetic Circular Dichroism Spectra of Purine, Adenine, and Guanine: A Coupled Cluster Study in Vacuo and in Aqueous Solution. Article Snippet: The geometry optimizations in solution for both calculations with and without explicit water molecules were carried out at PTE-COSMO-MP2 level employing the ricc2 module of the Article Title: Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures. Article Snippet: Special-purpose classical force fields (FFs) provide good accuracy at very low computational cost but their application is limited to systems for which potential energy functions are available.. This excludes, e.g., most metal-containing proteins or those containing cofactors.. In contrast, the GFN2-xTB semi-empirical quantum chemical method is parameterized for almost the entire Periodic Table. Article Title: New Insights into Ring-In-Ring Complexes of [ n ]Cycloparaphenylenes including the [12]Carbon Nanobelt. Article Snippet: Density-functional calculations Calculations using density-functional theory (DFT) on neutral and charged complexes were performed with the |