Publications
1.
T.P.Straatsma, R.Broer, S.Faraji, and R.W.A.Havenith, “GronOR Nonorthogonal Configuration Interaction Calculations
at Exascale”, Annual Reports in Computational Chemistry, XIV, 77-91 (2018).
2.
L. E. Aguilar Suarez and R. K. Kathir and E. Siagri and R. W. A. Havenith and S. Faraji, “Determination of electronic
couplings in the singlet fission process using a nonorthogonal configuration interaction approach”, Advances in
Quantum Chemistry 79, 263-287 (2019).
3.
J. L. Ryerson, A. Zaykov, L. E. Aguilar Suarez, R. W. A. Havenith, B. R. Stepp, P. I. Dron, J. Kaleta, A. Akdag, S. J.
Teat, T. F. Magnera, J. R. Miller, Z. Havlas, R. Broer, S. Faraji, J. Michl, and J. C. Johnson, “Structure and photophysics
of indigoids for singlet fission: Cibalackrot”, J. Chem. Phys. 151, 184 903 (2019).
4.
A. Zaykov, P. Felkel, E. A. Buchanan, M. Jovamovic, R. W. A. Havenith, R. K. Kathir, R. Broer, Z. Havlas, and J. Michl,
“Singlet Fission Rate: Optimized Packing of a Molecular Pair. Ethylene as a Model”, J. Am. Chem. Soc. 141, 17 729–17
743 (2019).
5.
L. Luo, T. P. Straatsma, L. E. Aguilar Suarez, R. Broer, D. Bykov, E. F. D’Azevedo, S. Faraji, K. C. Gottiparthi, C. de
Graaf, J. A. Harris, R. W. A. Havenith, H. J. A. Jensen, W. Joubert, R. K. Kathir, J. Larkin, Y. Li, D. I. Lyakh, O. E. B.
Messer, M. R. Norman, J. C. Oefelein, R. Sankaran, A. F. Tillack, A. L. Barnes, L. Visscher, J. C. Wells, and M.
Wibowo, “Pre-exascale accelerated application development: the ORNL Summit experience, IBM J. Res. Dev., 64, 11:1-
21 (2020).
6.
T. P. Straatsma, R. Broer, S. Faraji, R. W. A. Havenith, L. E. Aguilar Suarez, R. K. Kathir, M. Wibowo, and C. de Graaf,
“GronOR: Massively Parallel and GPU-Accelerated Non-Orthogonal Configuration Interaction for Large Molecular
Systems”, Journal of Chemical Physics 152, 064111 (2020); https://doi.org/10.1063/1.5141358
7.
R. K. Kathir, C. de Graaf, R. Broer, R. W. A. Havenith, “A reduced common molecular orbital basis for non-orthogonal
configuration interaction”, J. Chem. Theory Comput, 16, 2941-2951 (2020).
8.
A. Sanchez-Mansilla, C. Sousa, R. K. Kathir, T. P. Straatsma, and C. de Graaf, “On the role of dynamic electron
correlation in non-orthogonal configuration interaction with fragments”, Phys. Chem. Chem. Phys. 2022, Advanced
Article, https://doi.org/10.1039/D2CP00772J