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Development of fluorinated benzothiadiazole as a structural unit for a polymer solar cell of 7 % efficiency.
- Huaxing Zhou, Liqiang Yang, Andrew C. Stuart, S. C. Price, Shubin Liu, W. You
- ChemistryAngewandte Chemie
- 21 March 2011
F fluorine is the mostelectronegative element, with a Pauling electronegativity of 4.0, which is much larger than that of hydrogen (2.2), and these fluorine atoms often have a great influence on inter- and intramolecular interaction.
Highly porous and stable metal–organic frameworks for uranium extraction
Three metal–organic frameworks (MOFs) of the UiO-68 network topology were prepared using the amino-TPDC or TPDC bridging ligands containing orthogonal phosphorylurea groups (TPDC is…
Donor-Acceptor Polymers Incorporating Alkylated Dithienylbenzothiadiazole for Bulk Heterojunction Solar Cells: Pronounced Effect of Positioning Alkyl Chains
4,7-Di(thiophen-2-yl)benzothiadiazole (DTBT) has been used to construct a number of donor−acceptor low band gap polymers for bulk heterojunction (BHJ) photovoltaics with high efficiency numbers. Its…
Necessary and sufficient conditions for the N-representability of density functionals
It is well known that variational optimization of the energy using approximate density functionals can give results below the true ground-state energy. This can be attributed to the fact that many…
Fluorine substituents reduce charge recombination and drive structure and morphology development in polymer solar cells.
- Andrew C. Stuart, John R. Tumbleston, W. You
- Materials Science, ChemistryJournal of the American Chemical Society
- 25 January 2013
The disclosed "fluorine" impact not only explains the efficiency increase from 4% of PBnDT-DTBT (0F) to 7% with PBn DT-DTffBT (2F) but also suggests fluorine substitution should be generally considered in the future design of new polymers.
A biomimetic copper water oxidation catalyst with low overpotential.
- Teng Zhang, Cheng Wang, Shubin Liu, Jin-Liang Wang, Wenbin Lin
- ChemistryJournal of the American Chemical Society
- 8 January 2014
Experimental and computational studies suggest that the L ligand participates in electron transfer processes to facilitate the oxidation of the Cu center to lead to an active WOC with low overpotential, akin to the use of the tyrosine radical by Photosystem II to oxidize the CaMn4 center for water oxidation.
Conceptual density functional theory: status, prospects, issues
The final issue advocates the transition of CDFT from an interpretative to a predictive mode; this is of utmost importance for promoting CDFT as a viable alternative to wave function-based methods for the practicing chemist.
Steric effect: a quantitative description from density functional theory.
- Shubin Liu
- PhysicsThe Journal of chemical physics
- 22 June 2007
A few molecular systems involving conformation changes and chemical reactions have been investigated to examine the relative contribution of the steric and other effects, providing insights for a few controversial topics from a different perspective.
Information conservation principle determines electrophilicity, nucleophilicity, and regioselectivity.
It is reported that the Hirshfeld charge can be used for electrophilic and nucleophilic reactions involving charge acceptance and donation and justified by showing that it results from the Information Conservation Principle.
A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge
- Bin Wang, Chunying Rong, P. Chattaraj, Shubin Liu
- ChemistryTheoretical Chemistry Accounts
- 20 November 2019
Chemical reactivity properties such as regioselectivity, electrophilicity and nucleophilicity are important chemical concepts, yet their understanding and quantification are still far from being…