Asim Najibi

PhD student

Melbourne Centre for Theoretical and Computational Chemistry

School of Chemistry

The University of Melbourne, VIC 3010

Australia

Room: 172 (Masson Building)

E-mail: anajibi AT student.unimelb.edu.au

 

Biography

2017 – present: PhD student, School of Chemistry, The University of Melbourne, Australia

2013 – 2016: Bachelor of Science (Honours), The University of Melbourne, Australia

 

Awards

2016: Australian Symposium on Computational Chemistry Poster Award

2016: Pawsey Supercomputing Centre Travel Award

2015-2016: Australian National University Summer Research Scholarship 2015-2016

 

Publications

4. A. Najibi, L. Goerigk, “DFT-D4 Counterparts of Leading Meta-GGA and Hybrid Density Functionals for Energetics and Geometries”, Journal of Computational Chemistry  2020, published online. DOI: 10.1002/jcc.26411

3. A. Najibi, L. Goerigk, “The non-local kernel in van-der-Waals density functionals as an additive correction — an extensive analysis with special emphasis on the B97M-V and ωB97M-V approaches“, Journal of Chemical Theory and Computation  2018, 14, 5725-5738. DOI: 10.1021/acs.jctc.8b00842

2. A. Najibi, L. Goerigk, “A comprehensive assessment of the effectiveness of orbital optimization in double-hybrid density functionals in the treatment of thermochemistry, kinetics, and noncovalent interactions“, The Journal of Physical Chemistry A 2018, 122, 5610-5624. DOI: 10.1021/acs.jpca.8b04058

1. L. Goerigk, A. Hansen, C. Bauer, S. Ehrlich, A. Najibi, S. Grimme, “A look at the Density Functional Theory zoo with the advanced GMTKN55 database for general main group           thermochemistry, kinetics and noncovalent interactions”, Physical Chemistry Chemical Physics 2017, 19, 32184-32215. DOI: 10.1039/C7CP04913G (Open Access; front-cover article; 2017 Hot Article)

 

Presentations

4. Talk: “The non-local kernel in van-der-Waals density functionals as an additive correction”, Quantum and Computational Chemistry Student Conference 2018
3. Poster: “Is a post-self-consistent-field addition of the non-local correlation kernel in van-der-Waals density functionals sufficient?”, World Association of Theoretical and Computational Chemists Triennial Congress 2017
2. Poster: “Assessment of orbital-optimisation for double-hybrid density functionals”, Royal Australian Chemical Institute Centenary Congress 2017
1. Poster: “Assessment of orbital-optimisation for double-hybrid density functionals and second order Møller-Plesset perturbation theory methods”, Australian Symposium on Computational Chemistry 2016