GronOR

Publications

1.

T.P.Straatsma, R.Broer, S.Faraji, and R.W.A.Havenith,

“GronOR Nonorthogonal Configuration Interaction

Calculations at Exascale”, Ann. Rep. Comp. Chem., 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”, Adv. Quantum Chem., 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 nteraction”, 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., 24(19), 11931-11944 (2022), Advanced Article, https://doi.org/10.1039/D2CP00772J 9. T. P. Straatsma, R. Broer, A. Sanchez-Mansilla, C. Sousa, and C. de Graaf, “GronOR: Scalable and Accelerated Non- Orthogonal Configuration Interaction for Molecular Fragment Wave Functions”, J. Chem. Theory Comput., 18, 3549-3565 (2022). 10. C. de Graaf, R. Broer, and T. P. Straatsma, “Non- Orthogonal Configuration Interaction for Fragments”, Elsevier Major Reference Work “Valence Bond”, accepted for publication. 11. T. P. Straatsma, R. Broer, and C. de Graaf, “Tutorial for Non-Orthogonal Configuration Fragment Studies using GronOR”, Elsevier Major Reference Work “Valence Bond”, accepted for publication. 12. Giovanni Li Manni, Ignacio Fdez. Galván, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J. Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I. Bokarev, Ria Broer, Roberto Cacciari, Paul B. Calio, Rebecca K. Carlson, Rafael Carvalho Couto, Luis Cerdán, Liviu F. Chibotaru, Nicholas F. Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E. Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G. Delcey, Luca De Vico, Werner Dobrautz, Sijia S. Dong, Rulin Feng, Nicolas Ferré, Michael Filatov(Gulak), Laura Gagliardi, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R. Hennefarth, Matthew R. Hermes, Chad E. Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S. Kaliakin, Marjan Khamesian, Daniel S. King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst D. Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C. D. Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S. Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M. Sand, Igor Schapiro, Thais R. Scott, Javier Segarra-Martí, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K. Staab, Tjerk P. Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G. Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voss, Oskar Weser, Dihua Wu, Xuchun Yang, David Yarkony, Chen Zhou, J. Patrick Zobel, and Roland Lindh, “The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry”, Journal of Chemical Theory and Computation, 19, 6933-6991 (2023). 13. X. López, T. P. Straatsma, A. Sánchez-Mansilla, and C. de Graaf, “Non-Orthogonal Configuration Interaction Study on the Effect of Thermal Distortions on the Singlet Fission Process in Photoexcited Pure and B,N-doped Pentacene Crystals”, Journal of Physical Chemistry C, 127, 16249- 16258 (2023). 14. C. Sousa, A. Sánchez-Mansilla, R. Broer, T. P. Straatsma, and C. de Graaf, “A Non-Orthogonal Configuration Interaction Approach to Singlet Fission in Perylenediimide Compounds”, Journal of Physical Chemistry, 127(47), 9944-9958 (2023). 15. X. López, A. Sánchez-Mansilla, C. Sousa, T. P. Straatsma, R. Broer, and C. de Graaf, “On the comparison of computational strategies for the calculation of the electronic coupling in intermolecular energy and electron transport processes”, Journal of Physical Chemistry A, invited article for Roland Lindh Festschrift, Journal of Physical Chemistry A, 127(50), 10717-10731 (2023).