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Light-harvesting capabilities of low band gap donor–acceptor polymers

21-10-2014 | Svante Hedström; Patrik Henriksson; Ergang Wang; Mats R. Andersson; Petter Persson, Physical Chemistry Chemical Physics, 2014

A series of nine donor–acceptor polymers, including three new and six polymers from previous work, have been investigated experimentally and theoretically. The investigation focuses on narrow band gaps and strong absorptions of the polymers, where experimentally determined first peak absorption ...

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Self-Assemble SnO2@TiO2 Porous Nanowire-Nanosheet Heterostructures for Enhanced Photocatalytic Property

21-10-2014 | Banghong Zhou; Shuanglei Yang; Wei Wu; Lingling Sun; Mei Lei; Jun Pan; Xiang Xiong, CrystEngComm, 2014

Rational designed SnO2@TiO2 porous nanowire-nanosheet heterostructures were realized by a facile hydrothermal method via loading TiO2 nanosheets onto SnO2 porous nanowires. One-dimension porous heterostructures formed via the self-assembly process. Due to the improved photon absorption ability ...

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A cyclopenta[1,2-b:5,4-b[prime or minute]]dithiophene-porphyrin conjugate for mesoscopic solar cells: a D-[small pi]-D-A approach

21-10-2014 | Jianfeng Lu; Bingyan Zhang; Shuangshuang Liu; Hao Li; Huailiang Yuan; Yan Shen; Jie Xu; Yibing Cheng; Mingkui Wang, Physical Chemistry Chemical Physics, 2014

This work introduces cyclopenta[1,2-b:5,4-b′]dithiophene (CPDT) as a spacer between the porphyrin chromophore and cyanoacetic acid to obtain a porphyrin dye (coded as LW9). The resultant novel porphyrin dye exhibits extended absorption spectra and a split B band at 520 nm. Therefore, a full ...

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Using solution- and solid-state S K-edge X-ray absorption spectroscopy with density functional theory to evaluate M–S bonding for MS42− (M = Cr, Mo, W) dianions

21-10-2014 | Angela C. Olson; Jason M. Keith; Enrique R. Batista; Kevin S. Boland; Scott R. Daly; Stosh A. Kozimor; Molly M. MacI ..., Dalton Transactions, 2014

Herein, we have evaluated relative changes in M–S electronic structure and orbital mixing in Group 6 MS42− dianions using solid- and solution-phase S K-edge X-ray absorption spectroscopy (XAS; M = Mo, W), as well as density functional theory (DFT; M = Cr, Mo, W) and time-dependent density ...

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In Silico Machine Learning Methods in Drug Development

21-10-2014 | A. Dobchev, Dimitar; G. Pillai, Girinath; Karelson, Mati, Current Topics in Medicinal Chemistry, 2014

Abstract: Machine learning (ML) computational methods for predicting compounds with pharmacological activity, specific pharmacodynamic and ADMET (absorption, distribution, metabolism, excretion and toxicity) properties are being increasingly applied in drug discovery and evaluation. ...

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Solid state photochromism and thermochromism of two related N-salicylidene anilines

19-10-2014 | Author(s): Mihaela Avadanei , Vasile Cozan , Sergiu Shova , José António Paixão, Chemical Physics, 2014

Publication date: Available online 13 October 2014 Source:Chemical Physics Author(s): Mihaela Avadanei , Vasile Cozan , Sergiu Shova , José António Paixão The crystalline structure and optical properties of N-salicylidene-p-cyanoaniline and N-salicylidene-p-carboxyaniline were ...

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Intramolecular photoinduced proton transfer in 2-(2’-hydroxyphenyl)benzazole family: A TD-DFT quantum chemical study

19-10-2014 | Author(s): Hossein Roohi , Nafiseh Mohtamedifar , Fahemeh Hejazi, Chemical Physics, 2014

Publication date: Available online 13 October 2014 Source:Chemical Physics Author(s): Hossein Roohi , Nafiseh Mohtamedifar , Fahemeh Hejazi In this work, intramolecular photoinduced proton transfer in 2-(2’-hydroxyphenyl)benzazole family (HBO, HBI and HBT) was investigated using TD-DFT ...

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Reaction Kinetics of Carbon Dioxide (CO2) Absorption in Sodium Salts of Taurine and Proline Using a Stopped‐Flow Technique

18-10-2014 | Ahmed Sodiq, Aravind V. Rayer, Akinola A. Olanrewaju, Mohammad R. M. Abu Zahra, International Journal of Chemical Kinetics, 2014

ABSTRACT The pseudo–first‐order reaction rate constants (k0, s−1) for the reaction of carbon dioxide in aqueous solutions of sodium taurate (NaTau) and sodium prolinate (NaPr) were measured using a stopped‐flow technique at a temperature range of 298–313 K. The solutions concentration varied ...

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Combination of LFP‐TRIR spectroscopy and DFT computation as a tool to determine the intermediate during the photooxidation of triarylphosphine

18-10-2014 | Shinro Yasui, Md. Mizanur Rahman Badal, Shinjiro Kobayashi, Masaaki Mishima, Journal of Physical Organic Chemistry, 2014

Laser flash photolysis‐time‐resolved infrared spectroscopy (LFP‐TRIR) was performed on an acetonitrile or dichloromethane solution of triarylphosphines, Ar3P, in air. A transient spectrum consisting of several absorption bands appeared in the region of 1050–1300 cm−1 on the TRIR on a microsecond ...

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Mechanistic Study of Laser Desorption/Ionization of Small Molecules on Graphene Oxide Multilayer Films

17-10-2014 | Young-Kwan Kim; Dal-Hee Min, Langmuir, 2014

Graphene and graphene oxide (GO) films have been explored to develop an efficient laser desorption/ionization mass spectrometry (LDI-MS) platform for the analysis of chemically and biologically important small molecules. The GO films were prepared by layer-by-layer (LBL) assembly cycles (one to ...

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