Onderzoeksoutput per jaar
Onderzoeksoutput per jaar
- 1 - 50 van 137 resultaten
Zoekresultaten
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2025
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, blz. 2797-2812 16 blz.Onderzoeksoutput › Academic › peer review
1 Citaat (Scopus) -
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, blz. 4290-4302 13 blz.Onderzoeksoutput › Academic › peer review
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2024
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. blz. 501-511 11 blz.Onderzoeksoutput: Chapter › Academic › peer review
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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. blz. 512-532 21 blz.Onderzoeksoutput: Chapter › Academic › peer review
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2023
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, blz. 9944–9958 15 blz.Onderzoeksoutput › Academic › peer review
Open AccessBestand3 Citaten (Scopus)101 Downloads (Pure) -
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, blz. 10717-10731 15 blz.Onderzoeksoutput › Academic › peer review
Open AccessBestand3 Citaten (Scopus)80 Downloads (Pure) -
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-okt.-2023, In: Journal of Chemical Theory and Computation. 19, 20, blz. 6933-6991 59 blz.Onderzoeksoutput › Academic › peer review
Open AccessBestand163 Citaten (Scopus)271 Downloads (Pure) -
2022
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, blz. 3549-3565 17 blz.Onderzoeksoutput › Academic › peer review
Open AccessBestand11 Citaten (Scopus)198 Downloads (Pure) -
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-okt.-2022, In: The journal of physical chemistry. A. 126, 41, blz. 7415-7417 3 blz.Onderzoeksoutput › Academic › peer review
Open AccessBestand102 Downloads (Pure) -
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-mei-2022, In: Physical Chemistry Chemical Physics. 24, 19, blz. 11931-11944 14 blz.Onderzoeksoutput › Academic › peer review
Open AccessBestand11 Citaten (Scopus)166 Downloads (Pure) -
Strategies for Enhancing the Dielectric Constant of Organic Materials
Sami, S., Alessandri, R., Jeff, J. B., Grünewald, F., De Vries, A. H., Marrink, S. J., Broer, R. & Havenith, R. W. A., nov.-2022, In: Journal of Physical Chemistry C. 126, 45, blz. 19462-19469 8 blz., 2c05682.Onderzoeksoutput › Academic › peer review
Open AccessBestand13 Citaten (Scopus)84 Downloads (Pure) -
2021
Q-Force: Quantum Mechanically Augmented Molecular Force Fields
Sami, S., Menger, M. F. S. J., Faraji, S., Broer, R. & Havenith, R. W. A., 10-aug.-2021, In: Journal of Chemical Theory and Computation. 17, 8, blz. 4946–4960 15 blz.Onderzoeksoutput › Academic › peer review
Open AccessBestand40 Citaten (Scopus)377 Downloads (Pure) -
2020
GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems
Straatsma, T. P., Broer, R., Faraji, S., Havenith, R. W. A., Suarez, L. E. A., Kathir, R. K., Wibowo, M. & de Graaf, C., 14-feb.-2020, In: The Journal of Chemical Physics. 152, 6, 064111.Onderzoeksoutput › Academic › peer review
Open AccessBestand23 Citaten (Scopus)259 Downloads (Pure) -
How Ethylene Glycol Chains Enhance the Dielectric Constant of Organic Semiconductors: Molecular Origin and Frequency Dependence
Sami, S., Alessandri, R., Broer, R. & Havenith, R. W. A., 15-apr.-2020, In: ACS Applied Materials & Interfaces. 12, 15, blz. 17783-17789 7 blz.Onderzoeksoutput › Academic › peer review
Open AccessBestand26 Citaten (Scopus)204 Downloads (Pure) -
Orbital Decomposition of the Carbon Chemical Shielding Tensor in Gold(I) N-Heterocyclic Carbene Complexes
Izquierdo, M. A., Tarantelli, F., Broer, R., Bistoni, G., Belpassi, L. & Havenith, R. W. A., 7-apr.-2020, In: European Journal of Inorganic Chemistry. 2020, 13, blz. 1177-1183 7 blz.Onderzoeksoutput › Academic › peer review
Open AccessBestand4 Citaten (Scopus)120 Downloads (Pure) -
Pre-exascale accelerated application development: The ORNL Summit experience
Luo, L., Straatsma, T. P., Suarez, L. E. A., Broer, R., Bykov, D., D'Azevedo, E. F., Faraji, S. S., Gottiparthi, K. C., de Graaf, C., Harris, J. A., Havenith, R. W. A., Jensen, H. J. A., Joubert, W., Kathir, R. K., Larkin, J., Li, Y. W., Lyakh, D., Messer, O. E. B., Norman, M. R. & Oefelein, J. C. & 6 anderen, , 1-mei-2020, In: Ibm journal of research and development. 64, 3-4, 21 blz., 8960361.Onderzoeksoutput › Academic › peer review
19 Citaten (Scopus) -
Reduced Common Molecular Orbital Basis for Nonorthogonal Configuration Interaction
Kathir, R. K., de Graaf, C., Broer, R. & Havenith, R. W. A., 12-mei-2020, In: Journal of Chemical Theory and Computation. 16, 5, blz. 2941-2951 11 blz.Onderzoeksoutput › Academic › peer review
Open AccessBestand23 Citaten (Scopus)152 Downloads (Pure) -
Two different mechanisms of stabilization of regular π-stacks of radicals in switchable dithiazolyl-based materials
Francese, T., Vela, S., Deumal, M., Mota, F., Novoa, J. J., Camellone, M. F., Fabris, S., Havenith, R. W. A., Broer, R. & Ribas-Arino, J., 28-apr.-2020, In: Journal of Materials Chemistry C. 8, 16, blz. 5437-5448 12 blz.Onderzoeksoutput › Academic › peer review
Open AccessBestand10 Citaten (Scopus)132 Downloads (Pure) -
Understanding Trends in Molecular Bond Angles
Linker, G.-J., van Duijnen, P. T. & Broer, R., 20-feb.-2020, In: Journal of Physical Chemistry A. 124, 7, blz. 1306-1311 6 blz.Onderzoeksoutput › Academic › peer review
Open AccessBestand18 Citaten (Scopus)204 Downloads (Pure) -
2019
Reorganization of Intermolecular Interactions in the Polymorphic Phase Transition of a Prototypical Dithiazolyl-Based Bistable Material
Francese, T., Mota, F., Deumal, M., Novoa, J. J., Havenith, R. W. A., Broer, R. & Ribas-Arino, J., 3-apr.-2019, In: Crystal Growth & Design. 19, 4, blz. 2329-2339 11 blz.Onderzoeksoutput › Academic › peer review
Open AccessBestand8 Citaten (Scopus)122 Downloads (Pure) -
Singlet Fission Rate: Optimized Packing of a Molecular Pair. Ethylene as a Model
Zaykov, A., Felkel, P., Buchanan, E. A., Jovanovic, M., Havenith, R. W. A., Kathir, R. K., Broer, R., Havlas, Z. & Michl, J., 6-nov.-2019, In: Journal of the American Chemical Society. 141, 44, blz. 17729-17743 15 blz.Onderzoeksoutput › Academic › peer review
Open AccessBestand44 Citaten (Scopus)221 Downloads (Pure) -
Structure and photophysics of indigoids for singlet fission: Cibalackrot
Ryerson, J. L., Zaykov, A., Aguilar Suarez, L. E., Havenith, R. W. A., Stepp, B. R., Dron, P. I., Kaleta, J., Akdag, A., Teat, S. J., Magnera, T. F., Miller, J. R., Havlas, Z., Broer, R., Faraji, S., Michl, J. & Johnson, J. C., 14-nov.-2019, In: The Journal of Chemical Physics. 151, 18, 184903.Onderzoeksoutput › Academic › peer review
Open AccessBestand44 Citaten (Scopus)197 Downloads (Pure) -
Theoretical Study of the Charge Transfer Exciton Binding Energy in Semiconductor Materials for Polymer: Fullerene-Based Bulk Heterojunction Solar Cells
Izquierdo, M. A., Broer, R. & Havenith, R. W. A., 14-feb.-2019, In: Journal of Physical Chemistry A. 123, 6, blz. 1233-1242 10 blz.Onderzoeksoutput › Academic › peer review
Open AccessBestand18 Citaten (Scopus)202 Downloads (Pure) -
2018
Can the Dielectric Constant of Fullerene Derivatives Be Enhanced by Side-Chain Manipulation? A Predictive First-Principles Computational Study
Sami, S., Haase, P. A. B., Alessandri, R., Broer, R. & Havenith, R. W. A., 19-apr.-2018, In: The Journal of Physical Chemistry. A: Molecules, Spectroscopy, Kinetics, Environment, & General Theory. 122, 15, blz. 3919-3926 8 blz.Onderzoeksoutput › Academic › peer review
Open AccessBestand28 Citaten (Scopus)417 Downloads (Pure) -
GronOR Nonorthogonal Configuration Interaction Calculations at Exascale
Straatsma, T. P., Broer, R., Faraji, S. & Havenith, R. W. A., 2018, In: Annual Reports in Computational Chemistry. 14, blz. 77-91 15 blz.Onderzoeksoutput › Academic › peer review
8 Citaten (Scopus) -
Singlet fission, exciton energies, and biexciton binding energies in the six-dimensional space of molecular dimer packing
Buchanan, E., Zaykov, A., Jovanovic, M., Havlas, Z., Havenith, R., Broer, R. & Michl, J., 19-aug.-2018, In: Abstracts of Papers of the American Chemical Society. 256, 1 blz.Onderzoeksoutput: Meeting Abstract › Academic
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The magnetic fingerprint of dithiazolyl-based molecule magnets
Francese, T., Ribas-Arino, J., Novoa, J. J., Havenith, R. W. A., Broer, R., De Graaf, C. & Deumal, M., 2018, In: Physical Chemistry Chemical Physics. 20, 31, blz. 20406-20416 11 blz.Onderzoeksoutput › Academic › peer review
Open AccessBestand17 Citaten (Scopus)36 Downloads (Pure) -
2017
A rigorous nonorthogonal configuration interaction approach for the calculation of electronic couplings between diabatic states applied to singlet fission
Wibowo, M., Broer, R. & Havenith, R. W. A., 15-sep.-2017, In: Computational and Theoretical Chemistry. 1116, blz. 190-194 5 blz.Onderzoeksoutput › Academic › peer review
Open AccessBestand25 Citaten (Scopus)438 Downloads (Pure) -
Developments in computer architecture and the birth and growth of computational chemistry
Nieuwpoort, W. & Broer, R., 13-nov.-2017, Exascale Scientific Applications: Scalability and Performance Portability. Straatsma, T. P., Antypas, K. B. & Williams, T. J. (uitgave). 1 uitgave New York: CRC Press, blz. 145-149 5 blz.Onderzoeksoutput: Chapter › Academic › peer review
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Structure and stability of complexes of agmatine with some functional receptor residues of proteins
Remko, M., Broer, R., Remkova, A. & Van Duijnen, P. T., apr.-2017, In: Chemical Physics Letters. 673, blz. 44-49 6 blz.Onderzoeksoutput › Academic › peer review
Open AccessBestand3 Citaten (Scopus)129 Downloads (Pure) -
Theoretical Study of the Light-Induced Spin Crossover Mechanism in [Fe(mtz)(6)](2+) and [Fe(phen)(3)](2+)
Sousa, C., de Graaf, C., Rudavskyi, A. & Broer, R., 28-dec.-2017, In: Journal of Physical Chemistry A. 121, 51, blz. 9720-9727 8 blz.Onderzoeksoutput › Academic › peer review
Open AccessBestand23 Citaten (Scopus)158 Downloads (Pure) -
The thermal metal-insulator phase transition in (EDO-TTF)(2)PF6
Linker, G.-J., van Duijnen, P. T., van Loosdrecht, P. H. M. & Broer, R., 2017, In: Molecular Physics. 115, 17-18, blz. 2180-2184 5 blz.Onderzoeksoutput › Academic › peer review
Open AccessBestand138 Downloads (Pure) -
2016
Ab initio modelling of magnetic anisotropy in Sr3NiPtO6
Pradipto, A.-M., Broer, R. & Picozzi, S., 7-feb.-2016, In: PPCP : Physical Chemistry Chemical Physics. 18, 5, blz. 4078-4085 8 blz.Onderzoeksoutput › Academic › peer review
Open AccessBestand8 Citaten (Scopus)75 Downloads (Pure) -
A Comparative Study of Molecular Structure, pKa, Lipophilicity, Solubility, Absorption and Polar Surface Area of Some Antiplatelet Drugs
Remko, M., Remkova, A. & Broer, R., 19-mrt.-2016, In: International Journal of Molecular Sciences. 17, 3, 18 blz., 388.Onderzoeksoutput › Academic › peer review
Open AccessBestand31 Citaten (Scopus)353 Downloads (Pure) -
Improving the Force Field Description of Tyrosine-Choline Cation-pi Interactions: QM Investigation of Phenol-N(Me)(4)(+) Interactions
Khan, H. M., Grauffel, C., Broer, R., MacKerell, A. D., Havenith, R. W. A. & Reuter, N., nov.-2016, In: Journal of Chemical Theory and Computation. 12, 11, blz. 5585-5595 11 blz.Onderzoeksoutput › Academic › peer review
Open AccessBestand36 Citaten (Scopus)108 Downloads (Pure) -
Promising Strategy To Improve Charge Separation in Organic Photovoltaics: Installing Permanent Dipoles in PCBM Analogues
de Gier, H. D., Jahani , F., Broer, R., Hummelen, J. C. & Havenith, R. W. A., 14-jul.-2016, In: The Journal of Physical Chemistry. A: Molecules, Spectroscopy, Kinetics, Environment, & General Theory. 120, 27, blz. 4664-4671 8 blz.Onderzoeksoutput › Academic › peer review
Open AccessBestand31 Citaten (Scopus)52 Downloads (Pure) -
Theoretical Study of Molecular Structure and Physicochemical Properties of Novel Factor Xa Inhibitors and Dual Factor Xa and Factor IIa Inhibitors
Remko, M., Remkova, A. & Broer, R., feb.-2016, In: Molecules. 21, 2, 16 blz., 185.Onderzoeksoutput › Academic › peer review
Open AccessBestand15 Citaten (Scopus)289 Downloads (Pure) -
2015
How strong are Ca2+-heparin and Zn2+-heparin interactions?
Remko, M., Broer, R., Remkova, A. & van Duijnen , P. T., 4-feb.-2015, In: Chemical Physics Letters. 621, blz. 12-17 6 blz.Onderzoeksoutput › Academic › peer review
Open AccessBestand4 Citaten (Scopus)52 Downloads (Pure) -
On the relation between local and charge-transfer exciton bindingenergies in organic photovoltaic materials
de Gier, H. D., Braam, H. & Havenith, R., 9-sep.-2015, Proceedings Volume 9567, Organic Photovoltaics XVI; 95670N (2015. SPIE, Vol. 95670N. 18 blz. (Proceedings of SPIE).Onderzoeksoutput: Conference contribution › Academic › peer review
Open AccessBestand1 Citaat (Scopus)88 Downloads (Pure) -
Periodic Hartree-Fock and hybrid density functional calculations on the metallic and the insulating phase of (EDO-TTF)(2)PF6
Linker, G.-J., van Loosdrecht , P. H. M., van Duijnen , P. T. & Broer, R., 7-dec.-2015, In: PPCP : Physical Chemistry Chemical Physics. 17, 45, blz. 30371-30377 7 blz.Onderzoeksoutput › Academic › peer review
Open AccessBestand1 Citaat (Scopus)90 Downloads (Pure) -
Theoretical study of the ground state of (EDO-TTF)(2)PF6
Linker, G.-J., van Duijnen , P. T., van Loosdrecht , P. H. M. & Broer, R., 1-okt.-2015, In: Computational and Theoretical Chemistry. 1069, blz. 105-111 7 blz.Onderzoeksoutput › Academic › peer review
Open AccessBestand2 Citaten (Scopus)54 Downloads (Pure) -
2014
Acidity and metal (Mg2+, Ca2+, Zn2+) affinity of L-gamma-carboxyglutamic acid and its peptide analog
Remko, M., Broer, R., Remkova, A. & van Duijnen , P. T., 20-okt.-2014, In: Chemical Physics Letters. 614, blz. 214-219 6 blz.Onderzoeksoutput › Academic › peer review
1 Citaat (Scopus) -
A comparative study of the molecular structure, lipophilicity, solubility, acidity, absorption and polar surface area of coumarinic anticoagulants and direct thrombin inhibitors
Remko, M., Broer, R. & Remkova, A., 2014, In: RSC Advances. 4, 16, blz. 8072-8084 13 blz.Onderzoeksoutput › Academic › peer review
20 Citaten (Scopus) -
Analysis of the spin crossover mechanism in Fe(II) complexes
Rudavskyi, A., Broer, R., Etinski, M., de Graaf, C., Havenith, R. N. A., Marian, C. M., Sousa, C. & Tatchen, J., 16-mrt.-2014, In: Abstracts of Papers of the American Chemical Society. 247, 1 blz.Onderzoeksoutput: Meeting Abstract › Academic
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Computational approach to the study of thermal spin crossover phenomena
Rudavskyi, A., Sousa, C., de Graaf, C., Havenith, R. W. A. & Broer-Braam, H., 14-mei-2014, In: Journal of Chemical Physics. 140, 18, 8 blz., 184318.Onderzoeksoutput › Academic › peer review
Open AccessBestand58 Citaten (Scopus)282 Downloads (Pure) -
Computational determination of the dominant triplet population mechanism in photoexcited benzophenone
Sergentu, D.-C., Maurice, R., Havenith, R. W. A., Broer, R. & Roca-Sanjuan, D., 2014, In: PPCP : Physical Chemistry Chemical Physics. 16, 46, blz. 25393-25403 11 blz.Onderzoeksoutput › Academic › peer review
48 Citaten (Scopus) -
H2S as reactive hydrogen source
Baltrusaitis, J., Patterson, E., Graaf, de, C. & Broer, R., 16-mrt.-2014, In: Abstracts of Papers of the American Chemical Society. 247, 1 blz.Onderzoeksoutput: Meeting Abstract › Academic
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Influence of push-pull group substitution patterns on excited state properties of donor-acceptor co-monomers and their trimers
de Gier, H. D., Rietberg, B. J., Broer, R. & Havenith, R. W. A., 15-jul.-2014, In: Computational and Theoretical Chemistry. 1040-1041, blz. 202-211 10 blz.Onderzoeksoutput › Academic › peer review
7 Citaten (Scopus) -
Low-frequency Raman study of the ferroelectric phase transition in a layered CuCl4-based organic-inorganic hybrid
Caretta, A., Miranti, R., Havenith, R. W. A., Rampi, E., Donker, M. C., Blake, G. R., Montagnese, M., Polyakov, A. O., Broer, R., Palstra, T. T. M. & van Loosdrecht , P., 6-jan.-2014, In: Physical Review B. 89, 2, blz. 024301-1-024301-9 9 blz., 024301.Onderzoeksoutput › Academic › peer review
Open AccessBestand25 Citaten (Scopus)619 Downloads (Pure) -
Non-innocent side-chains with dipole moments in organic solar cells improve charge separation
de Gier, H. D., Broer, R. & Havenith, R. W. A., 2014, In: PPCP : Physical Chemistry Chemical Physics. 16, 24, blz. 12454-12461 8 blz.Onderzoeksoutput › Academic › peer review
Open AccessBestand22 Citaten (Scopus)150 Downloads (Pure)