computational chemistry
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AI overview
Computational chemistry is a branch of chemistry that uses computers to solve chemical problems and simulate molecular behavior rather than relying solely on laboratory experiments. It matters because it can help predict how molecules will interact, design new materials and drugs more efficiently, and reduce the time and cost of chemical research.
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Research
145,977 papers- Transuranic Computational Chemistry.Chemistry (Weinheim an der Bergstrasse, Germany) · 2018
- Computational Organic Chemistry: The Frontier for Understanding and Designing Bioorthogonal Cycloadditions.Topics in current chemistry (Cham) · 2024
- Computational Chemistry Strategies to Investigate the Antioxidant Activity of Flavonoids-An Overview.Molecules (Basel, Switzerland) · 2024
- Applied computational chemistry.Chemical Society reviews · 2014
- Machine Learning and Computational Chemistry for the Endocannabinoid System.Methods in molecular biology (Clifton, N.J.) · 2023
via PubMed
Article
C60 molecule with isosurface of ground-state electron density as calculated with density functional theoryComputational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules, groups of molecules, and solids. Computational chemists typically focus on developing and applying computer programs and methodologies to specific chemical questions.
The complexity inherent in the many-body problem exacerbates the challenge of providing detailed descriptions of quantum mechanical systems. Computational results may complement information obtained by chemical experiments or predict unobserved chemical phenomena.