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

DOI: 10.1021/acs.jctc.6c00992

Metadata:

Title: /case_studies/pd_c_h_multistep/NEB_TS_H/nebtsh_run_1 pd-ch-nebtsh-run-1
Authors: Maiti, Shoubhik
Duarte, Fernanda
Buttar, David
Keywords: Transition metals
Transition states
Computational chemistry
Issue Date: 6-Apr-2026
Publisher: Barcelona Supercomputing Center
Abstract: First iteration of NEB-TS(H) calculation starting from original RS and PS
URI: https://iochem-bd.bsc.es/browse/handle/100/492460
Appears in Collections:metal_ts_study - DOI: 10.19061/iochem-bd-6-566

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