ArticleJournal of computational chemistry2017
Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules.
Article in Journal of computational chemistry, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed.
- CHIPS-TB: Evaluating Tight-Binding Models for Metals, Semiconductors, and Insulators.The journal of physical chemistry. C, Nanomaterials and interfaces · 2026Article
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- An Ab Initio Metadynamics Study Reveals Multiple Mechanisms of Reactivity by a Primal Carbon Cluster Toward Hydrogen and Ammonia in Space.Nanomaterials (Basel, Switzerland) · 2025Article
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- Characterization of the Coordination and Solvation Dynamics of Solvated Systems─Implications for the Analysis of Molecular Interactions in Solutions and Pure HJournal of chemical theory and computation · 2024Article
- Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method.Journal of chemical theory and computation · 2023Article
- Accurate Quantum Chemical Reaction Energies for Lithium-Mediated Electrolyte Decomposition and Evaluation of Density Functional Approximations.The journal of physical chemistry. A · 2023Article
- Reparameterization of the chemical-potential equalization model with DFTB3: A practical balance between accuracy and transferability.The Journal of chemical physics · 2023Article
- Reconstructing reactivity in dynamic host-guest systems at atomistic resolution: amide hydrolysis under confinement in the cavity of a coordination cage.Chemical science · 2022Article
- How Robust Is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts?The Journal of organic chemistry · 2022Article
- Machine learning and semi-empirical calculations: a synergistic approach to rapid, accurate, and mechanism-based reaction barrier prediction.Chemical science · 2022Article
- Mechanistic Modeling of Monoglyceride Lipase Covalent Modification Elucidates the Role of Leaving Group Expulsion and Discriminates Inhibitors with High and Low Potency.Journal of chemical information and modeling · 2022Article
- Reliability of semiempirical and DFTB methods for the global optimization of the structures of nanoclusters.Journal of molecular modeling · 2020Article
- Density-functional tight-binding: basic concepts and applications to molecules and clusters.Advances in physics: X · 2020Article
- Analysis of Density Functional Tight Binding with Natural Bonding Orbitals.The journal of physical chemistry. A · 2019Article
- Quantitative Assessment of rPM6 for Fluorine- and Chlorine-Containing Metal Complexes: Comparison with Experimental, First-Principles, and Other Semiempirical Results.Molecules (Basel, Switzerland) · 2018Article
- QM/MM simulations identify the determinants of catalytic activity differences between type II dehydroquinase enzymes.Organic & biomolecular chemistry · 2018Article
- Random versus Systematic Errors in Reaction Enthalpies Computed Using Semiempirical and Minimal Basis Set Methods.ACS omega · 2018Article
- L718Q mutant EGFR escapes covalent inhibition by stabilizing a non-reactive conformation of the lung cancer drug osimertinib.Chemical science · 2018Article
- Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks.Journal of chemical theory and computation · 2018Article
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Authors and funding
7 authors.
Funding
Abstract
Density Functional Tight Binding (DFTB) models are two to three orders of magnitude faster than ab initio and Density Functional Theory (DFT) methods and therefore are particularly attractive in applications to large molecules and condensed phase systems. To establish the applicability of DFTB models to general chemical reactions, we conduct benchmark calculations for barrier heights and reaction energetics of organic molecules using existing databases and several new ones compiled in this study. Structures for the transition states and stable species have been fully optimized at the DFTB level, making it possible to characterize the reliability of DFTB models in a more thorough fashion compared to conducting single point energy calculations as done in previous benchmark studies. The encouraging results for the diverse sets of reactions studied here suggest that DFTB models, especially the most recent third-order version (DFTB3/3OB augmented with dispersion correction), in most cases provide satisfactory description of organic chemical reactions with accuracy almost comparable to popular DFT methods with large basis sets, although larger errors are also seen for certain cases. Therefore, DFTB models can be effective for mechanistic analysis (e.g., transition state search) of large (bio)molecules, especially when coupled with single point energy calculations at higher levels of theory. © 2017 Wiley Periodicals, Inc.
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