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Towards understanding the molecular internal rotations and vibrations and chemical reactions through the profiles of reactivity and selectivity indices: an ab initio SCF and DFT study |
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| Authors: | PRATIM K CHATTARAJ SOLEDAD GUTIÉRREZ-OLIVA PABLO JAQUE ALEJANDRO TORO-LABBÉ |
| Institution: | 1. Department of Chemistry , Indian Institute of Technology , Kharagpur , 721 302 , India;2. Laboratorio de Química Teórica Cornputacional (QTC), Departamento de Química Física, Facultad de Química , Pontificia Universidad Católica de Chile , Casilla 306, Correo 22, Santiago , Chile |
| Abstract: | |
| Keywords: | Phase transition Interface Polar fluids Ferrofluids Demixing Orientational order Ewald summation |