Elucidating correlated defects in metal organic frameworks using theory-guided inelastic neutron scattering spectroscopy

Autor: Lucas S. R. Cavalcante, Makena A. Dettmann, Tyler Sours, Dong Yang, Luke L. Daemen, Bruce C. Gates, Ambarish R. Kulkarni, Adam J. Moulé

Publikováno v: Materials horizons. 10(1)

Metal organic frameworks (MOFs) that incorporate metal oxide cluster nodes, exemplified by UiO-66, have been widely studied, especially in terms of their deviations from the ideal, defect-free crystalline structures. Although defects such as missing

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4125413a81490af1f0385a58bcb6c22e
https://pubmed.ncbi.nlm.nih.gov/36330997

Comparing the Expense and Accuracy of Methods to Simulate Atomic Vibrations in Rubrene

Autor: Adam J. Moulé, Daniel Vong, Barry P. Rand, Makena A. Dettmann, Nir Goldman, Corina Magdaleno, Luke L. Daemen, Roland Faller, Karina Masalkovaitė, L. S. R. Cavalcante, Jordan T. Dull

Publikováno v: Journal of chemical theory and computation. 17(12)

Atomic vibrations can inform about materials properties from hole transport in organic semiconductors to correlated disorder in metal-organic frameworks. Currently, there are several methods for predicting these vibrations using simulations, but the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::092d57c9c07a1daf7952e94fc940c6e4
https://pubmed.ncbi.nlm.nih.gov/34818006

Computing inelastic neutron scattering spectra from molecular dynamics trajectories

Autor: Christoph Scherer, Roland Faller, Denis Andrienko, Makena A. Dettmann, Adam J. Moulé, Thomas F. Harrelson

Publikováno v: Scientific reports, vol 11, iss 1
Scientific Reports
Scientific Reports, Vol 11, Iss 1, Pp 1-12 (2021)

Inelastic neutron scattering (INS) provides a weighted density of phonon modes. Currently, INS spectra can only be interpreted for perfectly crystalline materials because of high computational cost for electronic simulations. INS has the potential to

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0c62993cc7e31c8a7c30425ce4f3c4ff
https://escholarship.org/uc/item/8n61x030

Investigation of Ce3+ luminescence in borate-rich borosilicate glasses

Autor: Luiz G. Jacobsohn, Artem A. Trofimov, Ugur Akgun, Makena A. Dettmann, M.W. Kielty, M.R. Marchewka, M.G. Chapman, V. Herrig

Publikováno v: Journal of Non-Crystalline Solids. 471:357-361

An investigation of Ce-activated borate-rich borosilicate glasses was performed in a composition range previously unexplored, with high B 2 O 3 :SiO 2 ratios from 4.83:1 to 8.75:1. Glass samples were prepared by the melt quenching method in air. Samp

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::282851805d900dade98cc2c2e6cda106
https://doi.org/10.1016/j.jnoncrysol.2017.06.022

Effect of processing conditions on additive DISC patterning of P3HT films

Autor: Makena A. Dettmann, Jan Saska, Ian E. Jacobs, Jun Li, Goktug Gonel, Adam J. Moulé, Daniella M. Holm, Mark Mascal, Zaira I. Bedolla-Valdez, Shravya Guda

Publikováno v: Journal of Materials Chemistry C, vol 7, iss 2
Li, Jun; Holm, Daniella M; Guda, Shravya; Bedolla-Valdez, Zaira I; Gonel, Goktug; Jacobs, Ian E; et al.(2019). Effect of processing conditions on additive DISC patterning of P3HT films. Journal of Materials Chemistry C, 7(2), 302-313. doi: 10.1039/c8tc04519d. UC Davis: Retrieved from: http://www.escholarship.org/uc/item/9gt3x368

There is a critical need to develop a method to pattern semiconducting polymers for device applications on the sub-micrometer scale. Dopant induced solubility control (DISC) patterning is a recently published method for patterning semiconductor polym

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0cc507f571ab140f7e8acc1b28df0f6a
https://escholarship.org/uc/item/9gt3x368