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Designing strategies towards non-fullerene DTCR1 based compounds for the exploration of non-linear optical behavior
Institution:1. Institute of Chemistry, Khwaja Fareed University of Engineering & Information Technology, Rahim Yar Khan 64200, Pakistan;2. Centre for Theoretical and Computational Research, Khwaja Fareed University of Engineering & Information Technology, Rahim Yar Khan 64200, Pakistan;3. Department of Chemistry, Division of Science and Technology, University of Education, Lahore, Pakistan;4. Departamento de Química Fundamental, Instituto de Química, Universidade de São Paulo, Av. Prof. Lineu Prestes, 748, São Paulo 05508-000, Brazil;5. Department of Chemistry, College of Science, King Saud University, Saudi Arabia;6. National Horizons Centre, Teesside University, Darlington DL11HG, United Kingdom;7. School of Health & Life Sciences, Teesside University, Middlesbrough TS1 3BX, United Kingdom;8. Department of Infectious Diseases, The Affiliated Hospital of Southwest Medical University, Luzhou 646000, China
Abstract:
Keywords:Non-fullerene Compounds  DFT Study  NLO Properties  Frontier Molecular Orbitals  Natural Bond Orbitals
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