ArticleBeilstein journal of organic chemistry2018
Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study.
Article in Beilstein journal of organic chemistry, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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23 citing papers in PubMed.
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- A Theoretical Investigation on the Hydrogen Bond Based on the GLED Method of Bonding Analysis.Journal of computational chemistry · 2026Article
- Structural Properties of Hydrogen Fluoride in Aqueous Solution Using Reactive Force Field.The journal of physical chemistry. B · 2025Article
- LEDAW: An Integrated Software Suite with GUI for Automating Local Energy Decomposition Analysis of Molecular Interactions.Journal of chemical information and modeling · 2025Article
- Computational Prediction of One-Electron Oxidation Potentials for Cytosine and Uracil Epigenetic Derivatives.The journal of physical chemistry. A · 2025Article
- Hydrogen Bonds under Electric Fields with Quantum Accuracy.The journal of physical chemistry. A · 2025Article
- A Generally Applicable Method for Disentangling the Effect of Individual Noncovalent Interactions on the Binding Energy.Angewandte Chemie (International ed. in English) · 2025Article
- Halogen Bonding Involving Isomeric Isocyanide/Nitrile Groups.International journal of molecular sciences · 2023Article
- Ortho-para interconversion of nuclear states of HJournal of molecular modeling · 2023Article
- Assisted Tandem Pd Catalysis Enables Regiodivergent Heck Arylation of Transiently Generated Substituted Enol Ethers.JACS Au · 2023Article
- Open-Shell Variant of the London Dispersion-Corrected Hartree-Fock Method (HFLD) for the Quantification and Analysis of Noncovalent Interaction Energies.Journal of chemical theory and computation · 2022Article
- The pH-Dependence of the Hydration of 5-Formylcytosine: an Experimental and Theoretical Study.Chembiochem : a European journal of chemical biology · 2022Article
- TET-Like Oxidation in 5-Methylcytosine and Derivatives: A Computational and Experimental Study.Chembiochem : a European journal of chemical biology · 2021Article
- Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations.The journal of physical chemistry. A · 2021Article
- Unveiling the complex pattern of intermolecular interactions responsible for the stability of the DNA duplex.Chemical science · 2021Article
- Unravelling the Interactions of Magnetic Ionic Liquids by Energy Decomposition Schemes: Towards a Transferable Polarizable Force Field.Molecules (Basel, Switzerland) · 2021Article
- Strong metal-metal Pauli repulsion leads to repulsive metallophilicity in closed-shell dProceedings of the National Academy of Sciences of the United States of America · 2021Article
- Pinacolone-Alcohol Gas-Phase Solvation Balances as Experimental Dispersion Benchmarks.Molecules (Basel, Switzerland) · 2020Article
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Abstract
The local energy decomposition (LED) analysis allows for a decomposition of the accurate domain-based local pair natural orbital CCSD(T) [DLPNO-CCSD(T)] energy into physically meaningful contributions including geometric and electronic preparation, electrostatic interaction, interfragment exchange, dynamic charge polarization, and London dispersion terms. Herein, this technique is employed in the study of hydrogen-bonding interactions in a series of conformers of water and hydrogen fluoride dimers. Initially, DLPNO-CCSD(T) dissociation energies for the most stable conformers are computed and compared with available experimental data. Afterwards, the decay of the LED terms with the intermolecular distance (
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