Matches in SemOpenAlex for { <https://semopenalex.org/work/W4281289076> ?p ?o ?g. }
Showing items 1 to 66 of
66
with 100 items per page.
- W4281289076 abstract "We have developed a Python interface, PyQM/MM, to perform ONIOM(QM:MM) calculations with the AMOEBA09 polarizable force field. The ONIOM(QM:MM) implementation in PyQM/MM uses the Gaussian16 program for quantum mechanical (QM) computations and the Tinker program for molecular mechanics (MM) computations with the AMOEBA09 polarizable force field. We have used PyQM/MM, employing ONIOM(QM:AMOEBA09) method, to calculate binding energy of SH and OH radicals on amorphous solid water (ASW). Computed binding energies of SH radical are in the range of 0.10-0.36 eV, where the average binding energy is 0.22 eV. Compared to SH radical, OH radical binding energies are stronger (0.21 – 0.52 eV, and the average value is 0.36 eV). We propose that both SH and OH radicals adsorb on ASW, and SH radical binding preference is smaller than OH radical. Also, we have rationalized the mechanism for the reaction between OH anion and CO in ice using ONIOM(wB97X-D:AMOEBA09) method. The computed reaction mechanism showed a relatively low energy path to form HC(O)OH, where the OH anion is recovered during the reaction. In contrast, the reaction between OH radical CO gives rise to HOCO radical. We propose that OH anions and OH radicals in interstellar ices can react with the molecules trapped in ices to synthesize complex organic molecules. These examples evidence that PyQM/MM is a user-friendly strategy to perform ONIOM(wB97XD:AMOEBA09) calculations to study chemical processes in the interstellar medium." @default.
- W4281289076 created "2022-05-24" @default.
- W4281289076 creator A5000077751 @default.
- W4281289076 creator A5075468786 @default.
- W4281289076 creator A5086202564 @default.
- W4281289076 date "2022-05-23" @default.
- W4281289076 modified "2023-09-27" @default.
- W4281289076 title "PyQM/MM: a Python Interface for ONIOM(QM:MM) Calculations with the AMOEBA09 Polarizable Force Field to Study the Chemical Processes in the Interstellar Medium" @default.
- W4281289076 doi "https://doi.org/10.26434/chemrxiv-2022-2c8mz" @default.
- W4281289076 hasPublicationYear "2022" @default.
- W4281289076 type Work @default.
- W4281289076 citedByCount "1" @default.
- W4281289076 countsByYear W42812890762023 @default.
- W4281289076 crossrefType "posted-content" @default.
- W4281289076 hasAuthorship W4281289076A5000077751 @default.
- W4281289076 hasAuthorship W4281289076A5075468786 @default.
- W4281289076 hasAuthorship W4281289076A5086202564 @default.
- W4281289076 hasBestOaLocation W42812890761 @default.
- W4281289076 hasConcept C10803110 @default.
- W4281289076 hasConcept C121332964 @default.
- W4281289076 hasConcept C139066938 @default.
- W4281289076 hasConcept C139287275 @default.
- W4281289076 hasConcept C147597530 @default.
- W4281289076 hasConcept C147789679 @default.
- W4281289076 hasConcept C148093993 @default.
- W4281289076 hasConcept C177293861 @default.
- W4281289076 hasConcept C178790620 @default.
- W4281289076 hasConcept C184779094 @default.
- W4281289076 hasConcept C185592680 @default.
- W4281289076 hasConcept C2776122248 @default.
- W4281289076 hasConcept C2776165824 @default.
- W4281289076 hasConcept C32909587 @default.
- W4281289076 hasConcept C62520636 @default.
- W4281289076 hasConcept C93282013 @default.
- W4281289076 hasConceptScore W4281289076C10803110 @default.
- W4281289076 hasConceptScore W4281289076C121332964 @default.
- W4281289076 hasConceptScore W4281289076C139066938 @default.
- W4281289076 hasConceptScore W4281289076C139287275 @default.
- W4281289076 hasConceptScore W4281289076C147597530 @default.
- W4281289076 hasConceptScore W4281289076C147789679 @default.
- W4281289076 hasConceptScore W4281289076C148093993 @default.
- W4281289076 hasConceptScore W4281289076C177293861 @default.
- W4281289076 hasConceptScore W4281289076C178790620 @default.
- W4281289076 hasConceptScore W4281289076C184779094 @default.
- W4281289076 hasConceptScore W4281289076C185592680 @default.
- W4281289076 hasConceptScore W4281289076C2776122248 @default.
- W4281289076 hasConceptScore W4281289076C2776165824 @default.
- W4281289076 hasConceptScore W4281289076C32909587 @default.
- W4281289076 hasConceptScore W4281289076C62520636 @default.
- W4281289076 hasConceptScore W4281289076C93282013 @default.
- W4281289076 hasLocation W42812890761 @default.
- W4281289076 hasOpenAccess W4281289076 @default.
- W4281289076 hasPrimaryLocation W42812890761 @default.
- W4281289076 hasRelatedWork W1981218417 @default.
- W4281289076 hasRelatedWork W2093419128 @default.
- W4281289076 hasRelatedWork W2324017189 @default.
- W4281289076 hasRelatedWork W2523255493 @default.
- W4281289076 hasRelatedWork W2594911886 @default.
- W4281289076 hasRelatedWork W2595081186 @default.
- W4281289076 hasRelatedWork W2897508566 @default.
- W4281289076 hasRelatedWork W2921255206 @default.
- W4281289076 hasRelatedWork W2972365856 @default.
- W4281289076 hasRelatedWork W4245226770 @default.
- W4281289076 isParatext "false" @default.
- W4281289076 isRetracted "false" @default.
- W4281289076 workType "article" @default.