Dataset for the tutorial: "Response properties of embedded molecules through the polarizable embedding model"

Dataset for the tutorial "Response properties of embedded molecules through the polarizable embedding model". The abstract is the following: "The polarizable embedding (PE) model is a fragment-based quantum–classical approach aimed at accurate inclusion of environment effects in quantum-mechanical response property calculations. The aim of this tutorial is to give insight into the practical use of the PE model. Starting from a set of molecular structures and until you arrive at the final property, there are many crucial details to consider in order to obtain trustworthy results in an efficient manner. To lower the threshold for new users wanting to explore the use of the PE model, we describe and discuss important aspects related to its practical use. This includes directions on how to generate input files and how to run a calculation." The dataset contains files that can be used in direct connection with the tutorial (getting-started.zip), and an additional set of files that can be used for further exploration (peqm-inputs.zip)

Data for: SnO2/Mg combination electron selective layer for Si heterojunction solar cells

they are the origin J-V curv

CCDC 299162: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures

Dataset for the article "Cost-effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments"

This dataset contains additional material related to the article: "Cost-effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments". Final version of the article is available at https://doi.org/10.1021/acs.jctc.9b00616 (paywall). A preprint is freely available at https://doi.org/10.26434/chemrxiv.8126912. See readme.md for further description

The side chain effects on TPD-based copolymers: the linear chain leads to a higher <i>j</i>_sc

Alkyl substituents appended to polymers play the determining role on self-assembly and film-forming properties, and on device performance. In this work, we highlight the effects of the linear and branched flexible chains appended to the acceptor moiety (A) in D-A type copolymers. Two thieno[3,4-c]-pyrrole-4,6-dione (TPD) based copolymers PT1 and PT2 with different alkyl chains, were designed and synthesized. By comparison their UV-vis absorptions, HOMO/LUMO energy levels, as well as the characters in polymer solar cells, the influences of alkyl chains were investigated. Both copolymers showed molecular weights of 21 kDa and similar optical properties with a medium band gap of 1.93 eV, while PT2 with the branched chain exhibited a lower HOMO than that of PT1 (−5.43 vs − 5.37 eV). In bulk heterojunction (BHJ) solar cells, PT1 with a linear chain presented a short circuit current (Jsc) of 6.76 mA cm‒2, open circuit voltage (Voc) of 0.89 V and power conversion efficiency (PCE) of 2.92%. To the contrary, PT2 showed a Jsc of 3.53 mA cm‒2, Voc of 0.99 V, delivering a relatively lower PCE of 2.05%. The result indicates that appending a linear alkyl chain to the TPD unit could sufficient enhance the Jsc value of the related polymer

Data for: Lithography-free and Dopant-free Back-contact Silicon Heterojunction Solar Cells with Solution-processed TiO2 as the Efficient Electron Selective Layer

The file includes the light I-V dates of six IBC device

Data for: Lithography-free and Dopant-free Back-contact Silicon Heterojunction Solar Cells with Solution-processed TiO2 as the Efficient Electron Selective Layer

The carrier lifetime and J0 dates of the wafer covered by different passivation layer are provide