prof. dr. H.B. (Ria) Braam

Professor

Faculty of Science and Engineering

Telephone:

+31 50 36 34440

E-mail:

r.broer rug.nl

ORCID Research Portal

Publications

Exciton Delocalization and Triplet Diffusion in Singlet Fission Materials: A Many-Electron Tight-Binding and Non-Orthogonal CI Study

Sánchez-Mansilla, A., Stan, I. O., Broer, R. & de Graaf, C., 6-Feb-2025, In: Journal of Physical Chemistry C. 129, 5, p. 2797-2812 16 p.

Research output: Contribution to journal › Article › Academic › peer-review

Nonorthogonal Configuration Interaction for Singlet Fission: Beyond the Dimer

Sousa, C., López, X., Dong, X., Broer, R., Straatsma, T. P. & de Graaf, C., 27-Feb-2025, In: Journal of Physical Chemistry C. 129, 8, p. 4290-4302 13 p.

Research output: Contribution to journal › Article › Academic › peer-review

Non-Orthogonal Configuration Interaction for Fragments

de Graaf, C., Broer, R. & Straatsma, T. P., 2024, Comprehensive Computational Chemistry, First Edition: Volume 1-4. Springer, Vol. 1. p. 501-511 11 p.

Research output: Chapter in Book/Report/Conference proceeding › Chapter › Academic › peer-review

Tutorial for Non-Orthogonal Configuration Interaction Fragment Studies Using GronOR

Straatsma, T. P., Broer, R. & de Graaf, C., 2024, Comprehensive Computational Chemistry, First Edition: Volume 1-4. Springer, Vol. 1. p. 512-532 21 p.

Research output: Chapter in Book/Report/Conference proceeding › Chapter › Academic › peer-review

A Nonorthogonal Configuration Interaction Approach to Singlet Fission in Perylenediimide Compounds

Sousa, C., Sánchez-Mansilla, A., Broer, R., Straatsma, T. P. & de Graaf, C., 30-Nov-2023, In: Journal of Physical Chemistry A. 127, 47, p. 9944–9958 15 p.

Research output: Contribution to journal › Article › Academic › peer-review

Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes

López, X., Sánchez-Mansilla, A., Sousa, C., Straatsma, T. P., Broer, R. & de Graaf, C., 21-Dec-2023, In: Journal of Physical Chemistry A. 127, 50, p. 10717-10731 15 p.

Research output: Contribution to journal › Article › Academic › peer-review

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Li Manni, G., Fdez. Galván, I., Alavi, A., Aleotti, F., Aquilante, F., Autschbach, J., Avagliano, D. & Broer, R., 24-Oct-2023, In: Journal of Chemical Theory and Computation. 19, 20, p. 6933-6991 59 p.

Research output: Contribution to journal › Article › Academic › peer-review

GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions

Straatsma, T. P., Broer, R., Sánchez-Mansilla, A., Sousa, C. & De Graaf, C., 14-Jun-2022, In: Journal of Chemical Theory and Computation. 18, 6, p. 3549-3565 17 p.

Research output: Contribution to journal › Article › Academic › peer-review

Memorial Viewpoint for Joop van Lenthe

Balint-Kurti, G. G., Broer, R., Budzelaar, P. H. M., van Dam, H. J. J., Dijkstra, F., Eshuis, H., Groenenboom, G. C., Guest, M. F., Havenith, R. W. A., Meijer, A. J. H. M., van Mourik, T. & Rashid, Z., 20-Oct-2022, In: The journal of physical chemistry. A. 126, 41, p. 7415-7417 3 p.

Research output: Contribution to journal › Article › Academic › peer-review

On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments

Sánchez-Mansilla, A., Sousa, C., Kathir, R. K., Broer, R., Straatsma, T. P. & de Graaf, C., 2-May-2022, In: Physical Chemistry Chemical Physics. 24, 19, p. 11931-11944 14 p.

Research output: Contribution to journal › Article › Academic › peer-review

All (137) publications

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