Asymmetric hydrogen bonding in formic acid–nitric acid dimer observed by quantum molecular dynamics simulations
© 2017, Springer-Verlag Berlin Heidelberg. Heterodimer of formic acid and nitric acid, of which the monomer acidity has large difference, was studied by on-the-fly ab initio molecular dynamics (AIMD) and path integral molecular dynamics (PIMD) simulations with RI-BVWN/SVP level of density functional...
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| Main Authors: | , , , , |
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| Format: | Journal |
| Published: |
2018
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| Subjects: | |
| Online Access: | https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85012013943&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/46600 |
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| Institution: | Chiang Mai University |