Broer R - Search Results

1

Q-Force: Quantum Mechanically Augmented Molecular Force Fields.

Sami S, Menger MFSJ, Faraji S, Broer R, Havenith RWA. Sami S, et al. Among authors: broer r. J Chem Theory Comput. 2021 Aug 10;17(8):4946-4960. doi: 10.1021/acs.jctc.1c00195. Epub 2021 Jul 12. J Chem Theory Comput. 2021. PMID: 34251194 Free PMC article.

2

Molecular flexibility and structural instabilities in crystalline l-methionine.

Fischer J, Lima JA, Freire PT, Melo FE, Havenith RW, Filho JM, Broer R, Eckert J, Bordallo HN. Fischer J, et al. Among authors: broer r. Biophys Chem. 2013 Oct-Nov;180-181:76-85. doi: 10.1016/j.bpc.2013.06.011. Epub 2013 Jun 28. Biophys Chem. 2013. PMID: 23886538

3

Explanation of the site-specific spin crossover in Fe(mtz)6(BF4)2.

Rudavskyi A, Havenith RW, Broer R, de Graaf C, Sousa C. Rudavskyi A, et al. Among authors: broer r. Dalton Trans. 2013 Oct 1;42(41):14702-9. doi: 10.1039/c3dt52027g. Dalton Trans. 2013. PMID: 24048174

4

Non-innocent side-chains with dipole moments in organic solar cells improve charge separation.

de Gier HD, Broer R, Havenith RW. de Gier HD, et al. Among authors: broer r. Phys Chem Chem Phys. 2014 Jun 28;16(24):12454-61. doi: 10.1039/c4cp01070a. Phys Chem Chem Phys. 2014. PMID: 24827463

5

Computational approach to the study of thermal spin crossover phenomena.

Rudavskyi A, Sousa C, de Graaf C, Havenith RW, Broer R. Rudavskyi A, et al. Among authors: broer r. J Chem Phys. 2014 May 14;140(18):184318. doi: 10.1063/1.4875695. J Chem Phys. 2014. PMID: 24832281

6

Computational determination of the dominant triplet population mechanism in photoexcited benzophenone.

Sergentu DC, Maurice R, Havenith RW, Broer R, Roca-Sanjuán D. Sergentu DC, et al. Among authors: broer r. Phys Chem Chem Phys. 2014 Dec 14;16(46):25393-403. doi: 10.1039/c4cp03277b. Epub 2014 Oct 23. Phys Chem Chem Phys. 2014. PMID: 25340634

7

Promising Strategy To Improve Charge Separation in Organic Photovoltaics: Installing Permanent Dipoles in PCBM Analogues.

de Gier HD, Jahani F, Broer R, Hummelen JC, Havenith RW. de Gier HD, et al. Among authors: broer r. J Phys Chem A. 2016 Jul 14;120(27):4664-71. doi: 10.1021/acs.jpca.5b09279. Epub 2015 Oct 30. J Phys Chem A. 2016. PMID: 26478954

8

Improving the Force Field Description of Tyrosine-Choline Cation-π Interactions: QM Investigation of Phenol-N(Me)₄⁺ Interactions.

Khan HM, Grauffel C, Broer R, MacKerell AD Jr, Havenith RW, Reuter N. Khan HM, et al. Among authors: broer r. J Chem Theory Comput. 2016 Nov 8;12(11):5585-5595. doi: 10.1021/acs.jctc.6b00654. Epub 2016 Oct 13. J Chem Theory Comput. 2016. PMID: 27682345 Free PMC article.

9

Can the Dielectric Constant of Fullerene Derivatives Be Enhanced by Side-Chain Manipulation? A Predictive First-Principles Computational Study.

Sami S, Haase PAB, Alessandri R, Broer R, Havenith RWA. Sami S, et al. Among authors: broer r. J Phys Chem A. 2018 Apr 19;122(15):3919-3926. doi: 10.1021/acs.jpca.8b01348. Epub 2018 Apr 5. J Phys Chem A. 2018. PMID: 29561616 Free PMC article.

10

The magnetic fingerprint of dithiazolyl-based molecule magnets.

Francese T , Ribas-Arino J , Novoa JJ , Havenith RWA , Broer R , de Graaf C , Deumal M . Francese T , et al. Among authors: broer r. Phys Chem Chem Phys. 2018 Aug 8;20(31):20406-20416. doi: 10.1039/c8cp03173h. Phys Chem Chem Phys. 2018. PMID: 30042990

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