1. Barcelona Supercomputing Center
  2. BSC host
  3. metal_ts_study

ioChem-BD Browse module - Item page

Item metadata and files

Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File Retrieve
reaction-8-minim_path2_PROD.inpDownload
output.cmlDownload
Referenced by:

Manuscript title: Benchmarking Hierarchical Double-Ended Transition-State Search Methods for Metal-Catalyzed Reactions

DOI: 10.1021/acs.jctc.6c00992

Metadata:

Title: /main_benchmark/unassigned_rxns_analysis/NEB_TS/reaction_8 reaction-8-first_peak_minim_B
Authors: Maiti, Shoubhik
Keywords: Transition states
Transition metals
Reaction mechanisms
double-ended method
Density functional calculations
Issue Date: 7-Aug-2025
Publisher: Pharmaceutical Sciences R&D - AstraZeneca
Abstract: Minimisation of backward IRC end-point from the first peak i.e. TS between reactant and intermediate (minimisation leads to intermediate)
URI: https://iochem-bd.bsc.es/browse/handle/100/472875
Appears in Collections:metal_ts_study - DOI: 10.19061/iochem-bd-6-566

Show full item record
Share Facebook Twitter Email


Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/472875

Item files in Browse  Creative Commons License
HTML5 resume (see conditions inside)Creative Commons License