Transition state optimization of periodic systems using delocalized internal coordinates
Sign Up to like & getrecommendations! Published in 2018 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-018-2367-0
Abstract: In this work, we adapt our algorithm for relaxations of periodic systems (Bucko et al. in J Chem Phys 122: 124508, 2005) in delocalized internal coordinates of Baker et al. (J Chem Phys 105: 192, 1996)… read more here.
Keywords: transition; internal coordinates; delocalized internal; periodic systems ... See more keywords
Learning Correlations between Internal Coordinates to Improve 3D Cartesian Coordinates for Proteins.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c01270
Abstract: We consider a generic representation problem of internal coordinates (bond lengths, valence angles, and dihedral angles) and their transformation to 3-dimensional Cartesian coordinates of a biomolecule. We show that the internal-to-Cartesian process relies on correctly… read more here.
Keywords: correlations internal; internal coordinates; cartesian coordinates; learning correlations ... See more keywords
Generalized Internal Coordinates for Creative Exploration of Interatomic Geometries.
Sign Up to like & getrecommendations! Published in 2025 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.5c01362
Abstract: We have implemented the concept of generalized internal coordinates (GICs) which can be applied to diverse molecular systems, allowing for the inclusion of nontraditional geometric parameters (other than regular bonds and angles) with no further… read more here.
Keywords: internal coordinates; creative exploration; interatomic geometries; exploration interatomic ... See more keywords