Fast and automatic estimation of transition state structures using tight binding quantum chemical calculations
Work
Year: 2020
Type: article
Abstract: We present a method for the automatic determination of transition states (TSs) that is based on Grimme’s RMSD-PP semiempirical tight binding reaction path method (J. Chem. Theory Comput. 2019, 15, 284... more
Source: PeerJ Physical Chemistry
Authors Maria H. Rasmussen, Jan H. Jensen
Institution University of Copenhagen
Cites: 28
Cited by: 30
Related to: 10
FWCI: 2.639
Citation percentile (by year/subfield): 63.89
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Sustainable Development Goal Affordable and clean energy
Open Access status: gold
APC paid (est): $1,195
Funder Villum Fonden
Grant ID 00022896