ArticleThe Journal of chemical physics2019
Understanding non-covalent interactions in larger molecular complexes from first principles.
Article in The Journal of chemical physics, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 34 papers.
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Who cites it
34 citing papers in PubMed.
- Benchmarking Nanoscale Noncovalent Complexes at the Two-Hundred-Atom Scale with Converged Local CCSD(T).The journal of physical chemistry. A · 2026Article
- Unveiling the phenylalanine coaggregation mechanism for a deep understanding of phenylketonuria disease.Scientific reports · 2025Article
- Understanding discrepancies in noncovalent interaction energies from wavefunction theories for large molecules.Nature communications · 2025Article
- Understanding the Role of Noncovalent Interactions in Gas Sensing with Metal-Coordinated Complexes (MCCs).Topics in current chemistry (Cham) · 2025Review
- Quantum chemical study on the weak intermolecular interaction between 3,4-bis(3-nitrofurazan-4-yl) furoxan (DNTF) and microcrystalline wax.Journal of molecular modeling · 2025Article
- Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions.Nature communications · 2025Article
- Article
- Studying Noncovalent Interactions in Molecular Systems with Machine Learning.Chemical reviews · 2025Review
- Exploring the influence of water micro assemblies on protein folding, enzyme catalysis and membrane dynamics.European biophysics journal : EBJ · 2025Review
- Graphene and its modifications for enhanced adhesion in dental restoratives: a molecular docking and dynamics study.Scientific reports · 2025Article
- Another Angle on Benchmarking Noncovalent Interactions.Journal of chemical theory and computation · 2025Article
- What is the Exchange Repulsion Energy? Insight by Partitioning into Physically Meaningful Contributions.Chemphyschem : a European journal of chemical physics and physical chemistry · 2025Article
- Theoretical monitoring of aromaticity induction from noble gases to Borole structure.Scientific reports · 2025Article
- Advancing Non-Atom-Centered Basis Methods for More Accurate Interaction Energies: Benchmarks and Large-Scale Applications.The journal of physical chemistry. A · 2024Article
- To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water.The journal of physical chemistry letters · 2024Article
- Beyond Single-Reference Fixed-Node Approximation inJournal of chemical theory and computation · 2024Article
- Article
- Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments.Journal of the American Chemical Society · 2023Article
- In Vitro α-Glucosidase and α-Amylase Inhibition, Cytotoxicity and Free Radical Scavenging Profiling of the 6-Halogeno and Mixed 6,8-Dihalogenated 2-Aryl-4-methyl-1,2-dihydroquinazoline 3-Oxides.Antioxidants (Basel, Switzerland) · 2023Article
- "Freedom of design" in chemical compound space: towards rationalChemical science · 2023Article
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2 authors.
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Abstract
Non-covalent interactions pervade all matter and play a fundamental role in layered materials, biological systems, and large molecular complexes. Despite this, our accumulated understanding of non-covalent interactions to date has been mainly developed in the tens-of-atoms molecular regime. This falls considerably short of the scales at which we would like to understand energy trends, structural properties, and temperature dependencies in materials where non-covalent interactions have an appreciable role. However, as more reference information is obtained beyond moderately sized molecular systems, our understanding is improving and we stand to gain pertinent insights by tackling more complex systems, such as supramolecular complexes, molecular crystals, and other soft materials. In addition, accurate reference information is needed to provide the drive for extending the predictive power of more efficient workhorse methods, such as density functional approximations that also approximate van der Waals dispersion interactions. In this perspective, we discuss the first-principles approaches that have been used to obtain reference interaction energies for beyond modestly sized molecular complexes. The methods include quantum Monte Carlo, symmetry-adapted perturbation theory, non-canonical coupled cluster theory, and approaches based on the random-phase approximation. By considering the approximations that underpin each method, the most accurate theoretical references for supramolecular complexes and molecular crystals to date are ascertained. With these, we also assess a handful of widely used exchange-correlation functionals in density functional theory. The discussion culminates in a framework for putting into perspective the accuracy of high-level wavefunction-based methods and identifying future challenges.
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