Journal of Chemical Theory and Computation· 2019Q1
Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations
- 1,082citations
- Q1SCImago
- 2019year
Short summary
Meta-dynamics simulations using the GFN2-xTB quantum chemistry method can efficiently explore chemical compound, conformer, and reaction spaces, identifying lower energy structures and more complete conformer ensembles with reduced computational effort.
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SpectroscopyChemistry