ArticleJournal of chemical theory and computation2012
DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB).
Article in Journal of chemical theory and computation, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 296 papers.
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Who cites it
296 citing papers in PubMed.
- Article
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- Determination of Density Functional Tight Binding Models for Cerium-Containing Materials.Journal of chemical theory and computation · 2026Article
- Methods for the establishment of enzymatic mechanisms - from QM to ML.Chemical science · 2026Review
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- Origins of Reactivity in SAM-Utilizing Ribozyme SAMURI-Catalyzed RNA Alkylation.Journal of the American Chemical Society · 2026Article
- Unlocking a Nitrosuccinate Lyase for Decarboxylative Enzymatic Hydronitration.Angewandte Chemie (International ed. in English) · 2026Article
- pH-Dependent Vibrational Dynamics Drives Excited-State Quenching in the Phycobiliprotein Complex PC645.Journal of the American Chemical Society · 2026Article
- The effect of salidroside, an active component of Rhodiola rosea, on the metabolic activity of rat and human cytochromes P450 in preclinical studies.Pharmacological reports : PR · 2026Article
- α-Halothioamide warheads with enhanced cysteine reactivity and specificity for covalent protein labelling.Nature communications · 2026Article
- Article
- Hydration-Controlled Proton Transport in Respiratory Complex I.Journal of the American Chemical Society · 2026Article
- DFTB Parametrization at the Example of Platinum-Implementation, Validation and Practical Considerations.Journal of computational chemistry · 2026Article
- Extensions to Extended Tight-Binding Methods for Transition-Metal Containing Systems.Journal of computational chemistry · 2026Article
- Ligand-Induced Electronic Response Enables Predictive QM/MM Simulations.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Impact of C-Terminal AmideMolecules (Basel, Switzerland) · 2026Article
- Assessing the performance of quantum-mechanical descriptors in physicochemical and biological property prediction.Digital discovery · 2026Article
- Recent advances in machine learning and coarse-grained potentials for biomolecular simulations.Biophysical journal · 2026Review
236 more citing papers are in PubMed but not listed here.
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3 authors.
Funding
Abstract
The self-consistent-charge density-functional tight-binding method (SCC-DFTB) is an approximate quantum chemical method derived from density functional theory (DFT) based on a second-order expansion of the DFT total energy around a reference density. In the present study we combine earlier extensions and improve them consistently with, first, an improved Coulomb interaction between atomic partial charges, and second, the complete third-order expansion of the DFT total energy. These modifications lead us to the next generation of the DFTB methodology called DFTB3, which substantially improves the description of charged systems containing elements C, H, N, O, and P, especially regarding hydrogen binding energies and proton affinities. As a result, DFTB3 is particularly applicable to biomolecular systems. Remaining challenges and possible solutions are also briefly discussed.
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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.