Structural Properties and Nonlinear Optical Responses of Halogenated Compounds: A DFT Investigation on Molecular Modelling
Computational chemistry is used to evaluate structures of different compounds by using principles of theoretical and quantum chemistry integrated into useful computer programs. It is used to determine energies, dipole moments and thermodynamic properties of different compounds. The present work repo...
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| Format: | Article |
| Language: | English |
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De Gruyter
2018-10-01
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| Series: | Open Chemistry |
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| Online Access: | https://doi.org/10.1515/chem-2018-0113 |