2026-10-11 https://api.researchdata.se/oai-pmh

oai:researchdata.se:2022-38-1/1 2023-05-15 subject:ssif:10402 subject:ssif:10407 subject:ssif:104 subject:ssif:1 principal:slug:chalmers-university-of-technology

info:eu-repo/semantics/other http://purl.org/dc/dcmitype/Dataset https://doi.org/10.5878/4ysr-8544 Simulations of the beginnings of HCN polymerization Simuleringar av HCN polymerisation https://orcid.org/0000-0001-7845-1088 https://orcid.org/0000-0001-7645-5923 Physical Chemistry Fysikalisk kemi Theoretical Chemistry Teoretisk kemi The research study investigated the free energy landscape of HCN oligomerization through competing pathways. The research data consists of results from quantum chemical calculations and input files for molecular dynamics simulations sufficient to reproduce the study. cp2k version 6.1 was used for simulations. Gaussian16 was used for molecular optimizations. PLUMED version 2.5 was used for analysis. gaussian_optimizations Folder contains gaussian16 outputs from optimizations of conformers, reactant and product complexes as well as transition states. reference_state_simulations Folder contains cp2k inputs for equilibration and production runs of all reference states (2,3,16,17 and 15) solvated in a box of liquid HCN and a CN-. plumed inputs are also included. ts-simulations Folder contains cp2k simulations: TSequilibration, committor analysis and umbrella sampling simulations, for reactions 1-5. Forskningsprojektet ämnar till att kartlägga kinetiken och termodynamiken för de föreslagna första reaktionstegen i HCN polymerisation. Datasetet består av resultat från kvantkemiska beräkningar med Gaussian16 och input-filer till molekyldynamiksimuleringar med cp2k. Följande mjukvaror och resurser användes: cp2k version 6.1, Gaussian16 och PLUMED version 2.5. Se den engelska sidan och medföljande readme-filer för mer information. info:eu-repo/semantics/openAccess Chalmers University of Technology Chalmers tekniska högskola 2023-05-15T15:58:12.753556Z eng