ArticleJournal of chemical theory and computation2025
Broadening the Scope of the ETS-NOCV Scheme: A Versatile Implementation in ORCA.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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11 citing papers in PubMed.
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- Dynamics of (Hetero)aryl Motifs: An Integrative Approach To Study the Conformational Landscape in Macrocycles.Journal of the American Chemical Society · 2026Article
- Mechanistic elucidation of the uncatalyzed allylation of carbonyl compounds: a combined DFT and nudged elastic band study.Journal of molecular modeling · 2026Article
- Beyond Single Structures: The Role of Structural Ensembles in Discrete-Continuum Modeling of Highly Charged Metal Ions.Journal of chemical theory and computation · 2026Article
- Insights into Tetrazine-Benzene Cycloadditions.The journal of physical chemistry. A · 2026Article
- A Synthetic Iron Model of Carbon-Sulfur Bond Activation by the Nitrogenase-Family Enzyme Methylthio-Alkane Reductase.Journal of the American Chemical Society · 2026Article
- Isolable Phosphonioacetylides as Strong Neutral Carbon Donors with Variable Steric Demand and Tunable Donor Properties.Inorganic chemistry · 2026Article
- A ternary LiRSC advances · 2025Article
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Authors and funding
5 authors.
Funding
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Abstract
We report a comprehensive implementation of the Extended Transition State-Natural Orbitals for Chemical Valence (ETS-NOCV) scheme in the orca quantum chemistry package. This implementation broadens the applicability of ETS-NOCV by supporting a wide range of electronic structure methods, including hybrid and double-hybrid density functionals, as well as modern semiempirical and composite approaches such as HF-3c and r
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