Concluding remarks: Cooperative phenomena in framework materials

2021 ◽  
Vol 225 ◽  
pp. 442-454
Author(s):  
Jianwen Jiang
Keyword(s):  
Framework Materials ◽  
Cooperative Phenomena ◽  
Personal Perspectives

A brief summary and personal perspectives on the virtual Faraday Discussion: Cooperative Phenomena in Framework Materials (13–16 October 2020).

Five Years and Count(er)ing: Memoir after Memoir

CounterText ◽  
2020 ◽  
Vol 6 (1) ◽  
pp. 26-32
Author(s):  
Norbert Bugeja
Keyword(s):  
Guest Editor ◽  
Arab Countries ◽  
National Museum ◽  
Terror Attack ◽  
Special Issue ◽  
The Past ◽  
Personal Perspectives ◽  
The Moment ◽  
Ongoing Project

In this retrospective piece, the Guest Editor of the first number of CounterText (a special issue titled Postcolonial Springs) looks back at the past five years from various scholarly and personal perspectives. He places particular focus on an event that took place mid-way between the 2011 uprisings across a number of Arab countries and the moment of writing: the March 2015 terror attack on the Bardo National Museum in Tunis, which killed twenty-two people and had a profound effect on Tunisian popular consciousness and that of the post-2011 Arab nations. In this context, the author argues for a renewed perspective on memoir as at once a memorial practice and a political gesture in writing, one that exceeds concerns of genre and form to encompass an ongoing project of political re-cognition following events that continue to remap the agenda for the region. The piece makes a brief final pitch for Europe's need to re-cognise, within those modes of ‘articulacy-in-difficulty’ active on its southern borders, specific answers to its own present quandaries.

Benchmark of Simplified Time-Dependent Density Functional Theory for UV-Vis Spectral Properties of Porphyrinoids

2019 ◽  
Author(s):  
Kamal Batra ◽  
Stefan Zahn ◽  
Thomas Heine
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Absolute Error ◽  
Time Dependent ◽  
Basis Set ◽  
Basis Sets ◽  
Functional Theory ◽  
Framework Materials ◽  
Dependent Density

<p>We thoroughly benchmark time-dependent density- functional theory for the predictive calculation of UV/Vis spectra of porphyrin derivatives. With the aim to provide an approach that is computationally feasible for large-scale applications such as biological systems or molecular framework materials, albeit performing with high accuracy for the Q-bands, we compare the results given by various computational protocols, including basis sets, density-functionals (including gradient corrected local functionals, hybrids, double hybrids and range-separated functionals), and various variants of time-dependent density-functional theory, including the simplified Tamm-Dancoff approximation. An excellent choice for these calculations is the range-separated functional CAM-B3LYP in combination with the simplified Tamm-Dancoff approximation and a basis set of double-ζ quality def2-SVP (mean absolute error [MAE] of ~0.05 eV). This is not surpassed by more expensive approaches, not even by double hybrid functionals, and solely systematic excitation energy scaling slightly improves the results (MAE ~0.04 eV). </p>

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