Physics behind the Barrier to Internal Rotation of an Acetyl Chloride Molecule: A Combined Approach from Density Functional Theory, Car–Parrinello Molecular Dynamics, and Time-Resolved Wavelet Transform Theory
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Chemical Society
2018-06-01
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| Series: | ACS Omega |
| Online Access: | http://dx.doi.org/10.1021/acsomega.8b00316 |
| _version_ | 1819153947292598272 |
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| author | Bipan Dutta Biplab Bhattacharjee Joydeep Chowdhury |
| author_facet | Bipan Dutta Biplab Bhattacharjee Joydeep Chowdhury |
| author_sort | Bipan Dutta |
| collection | DOAJ |
| first_indexed | 2024-12-22T15:13:17Z |
| format | Article |
| id | doaj.art-4725b3a864284dac99a8746949bb6c61 |
| institution | Directory Open Access Journal |
| issn | 2470-1343 |
| language | English |
| last_indexed | 2024-12-22T15:13:17Z |
| publishDate | 2018-06-01 |
| publisher | American Chemical Society |
| record_format | Article |
| series | ACS Omega |
| spelling | doaj.art-4725b3a864284dac99a8746949bb6c612022-12-21T18:21:49ZengAmerican Chemical SocietyACS Omega2470-13432018-06-01366794680310.1021/acsomega.8b00316Physics behind the Barrier to Internal Rotation of an Acetyl Chloride Molecule: A Combined Approach from Density Functional Theory, Car–Parrinello Molecular Dynamics, and Time-Resolved Wavelet Transform TheoryBipan Dutta0Biplab Bhattacharjee1Joydeep Chowdhury2Department of Physics, Sammilani Mahavidyalaya, Kolkata, India‡Department of Chemistry, Jadavpur University, Kolkata, India§Department of Physics, Jadavpur University, Kolkata, Indiahttp://dx.doi.org/10.1021/acsomega.8b00316 |
| spellingShingle | Bipan Dutta Biplab Bhattacharjee Joydeep Chowdhury Physics behind the Barrier to Internal Rotation of an Acetyl Chloride Molecule: A Combined Approach from Density Functional Theory, Car–Parrinello Molecular Dynamics, and Time-Resolved Wavelet Transform Theory ACS Omega |
| title | Physics behind the Barrier to Internal Rotation of an Acetyl Chloride Molecule: A Combined Approach from Density Functional Theory, Car–Parrinello Molecular Dynamics, and Time-Resolved Wavelet Transform Theory |
| title_full | Physics behind the Barrier to Internal Rotation of an Acetyl Chloride Molecule: A Combined Approach from Density Functional Theory, Car–Parrinello Molecular Dynamics, and Time-Resolved Wavelet Transform Theory |
| title_fullStr | Physics behind the Barrier to Internal Rotation of an Acetyl Chloride Molecule: A Combined Approach from Density Functional Theory, Car–Parrinello Molecular Dynamics, and Time-Resolved Wavelet Transform Theory |
| title_full_unstemmed | Physics behind the Barrier to Internal Rotation of an Acetyl Chloride Molecule: A Combined Approach from Density Functional Theory, Car–Parrinello Molecular Dynamics, and Time-Resolved Wavelet Transform Theory |
| title_short | Physics behind the Barrier to Internal Rotation of an Acetyl Chloride Molecule: A Combined Approach from Density Functional Theory, Car–Parrinello Molecular Dynamics, and Time-Resolved Wavelet Transform Theory |
| title_sort | physics behind the barrier to internal rotation of an acetyl chloride molecule a combined approach from density functional theory car parrinello molecular dynamics and time resolved wavelet transform theory |
| url | http://dx.doi.org/10.1021/acsomega.8b00316 |
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