ArticleChemical science2020
Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO
Article in Chemical science, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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Who cites it
22 citing papers in PubMed, 65 citations in OpenAlex.
- Solution-Phase Energy Decomposition Analysis (SP-EDA): Theory and Applications.Journal of computational chemistry · 2026Article
- Modeling the Removal of Hexavalent Chromium from Aqueous Solution Using a Pyridinium-Based Poly(ionic liquid).ACS omega · 2026Article
- The Importance of Metal-Organic Framework Linker Atoms for COAdvanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- A Rh(II) Catalyzed Atropisomer Selective Ring Expansion of 3-Aryl Indoles to 4-Aryl Quinolines.ACS catalysis · 2026Article
- Structural Evidence of Interanionic Hydrogen Bonding in Phosphoric Acid Solutions.Journal of the American Chemical Society · 2025Article
- On the Energy Contributions Driving Pyridine Adsorption on Silver and Gold Nanoparticles.Nanomaterials (Basel, Switzerland) · 2025Article
- A 100,000-Fold Increase in C-H Bond Acidity Gives Palladium a Key Advantage in C(spJournal of the American Chemical Society · 2025Article
- External electric fields drive the formation of P → C dative bonds.Chemical science · 2025Article
- Beyond scaling relations in electrocatalysis: unifying concepts from molecular systems and metallic surfaces.Chemical science · 2025Review
- The Energetic Origins of Pi-Pi Contacts in Proteins.Journal of the American Chemical Society · 2023Article
- Stereoselective Synthesis of Trisubstituted Alkenes via Copper Hydride-Catalyzed Alkyne Hydroalkylation.Journal of the American Chemical Society · 2023Article
- Synergistic Porosity and Charge Effects in a Supramolecular Porphyrin Cage Promote Efficient Photocatalytic COAngewandte Chemie (International ed. in English) · 2023Article
- Article
- Inverse potential scaling in co-electrocatalytic activity for COChemical science · 2022Article
- Revisiting the Bonding Model for Gold(I) Species: The Importance of Pauli Repulsion Revealed in a Gold(I)-Cyclobutadiene Complex.Angewandte Chemie (International ed. in English) · 2022Article
- Functional group divergence and the structural basis of acridine photocatalysis revealed by direct decarboxysulfonylation.Chemical science · 2022Article
- Effective prediction of short hydrogen bonds in proteins via machine learning method.Scientific reports · 2022Article
- Review
- Review
- The solvation structure, transport properties and reduction behavior of carbonate-based electrolytes of lithium-ion batteries.Chemical science · 2021Article
Corrections and comments
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Authors and funding
7 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
To facilitate computational investigation of intermolecular interactions in the solution phase, we report the development of ALMO-EDA(solv), a scheme that allows the application of continuum solvent models within the framework of energy decomposition analysis (EDA) based on absolutely localized molecular orbitals (ALMOs). In this scheme, all the quantum mechanical states involved in the variational EDA procedure are computed with the presence of solvent environment so that solvation effects are incorporated in the evaluation of
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.