Dr Asim Najibi (page last updated in 09/21)

Former BSc Hons and PhD student

As of September 2021 working for Pending.AI

 

Biography

2017 – 2021: PhD student, School of Chemistry, The University of Melbourne, Australia. Thesis title: “Finding the Best Ingredients of Density Functional Approximations for Ground-state Molecular Chemistry”

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

5. A. Najibi, M. Casanova-Páez, L. Goerigk, “Analysis of recent BLYP- and PBE-based range-separated double-hybrid density functional approximations for main-group thermochemistry, kinetics, and noncovalent Interactions“, The Journal of Physical Chemistry A  2021, 125, 4026-4035. DOI: 10.1021/acs.jpca.1c02549.

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, 41, 2562-2572. 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