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International Journal of Quantum Chemistry

Understanding the synergistic effects, optical and electronic properties of ternary Fe/C/S‐doped TiO 2 anatase within the DFT + U approach

Published: 23 September 2017

Author(s): Francis Opoku, Krishna Kuben Govender, Cornelia Gertina Catharina Elizabeth van Sittert, Penny Poomani Govender

Abstract Although TiO2 is an efficient photocatalyst, its large band gap limits its photocatalytic activity only to the ultraviolet region. An experimentally synthesized ternary Fe/C/S‐doped TiO2 anatase showed improved visible light photocatalytic activity. However, a theoretical study of the underlying mechanism of the enhanced photocatalytic activity and the interaction of ternary Fe/C/S‐doped TiO2 has not yet been investigated. In this...

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International Journal of Quantum Chemistry

Complexes between cyclopentene and cyclopentyne derivatives with HCu and FCu. The importance of cyclization effects

Published: 23 September 2017

Author(s): Serra Arslancan, Al Mokhtar Lamsabhi, Otilia Mó, Manuel Yáñez

Abstract B3LYP/6‐311+G(3df,2p)//B3LYP/6‐31+G(d,p) density functional theory calculations show that cyclopentene and cyclopentyne derivatives yield very strong π‐type complexes with HCu and FCu molecules. This interaction is so strong in the case of cyclopentyne derivatives that the complexes formed can be considered as a new kind of metallocycles. These complexes resemble those reported before in the literature for ethylene and...

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Journal of the American Ceramic Society

Low temperature synthesis of TaB 2 nanorods by molten‐salt assisted borothermal reduction

Published: 23 September 2017

Author(s): Tingting Wei, Zetan Liu, Donglou Ren, Xiangong Deng, Qihuang Deng, Qing Huang, Songlin Ran

Abstract TaB2 powders were synthesized by a molten‐salt assisted borothermal reduction method at 900°C‐1000°C in flowing argon using Ta2O5 and amorphous B as starting materials. The results indicated that the presence of liquid phase, such as B2O3 and NaCl/KCl, accelerated the mass transfer of reactant species and resulted in the complete finish of the reaction at low temperatures. The obtained TaB2 powders exhibited a flow‐like shape assembled from...

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Journal of the American Ceramic Society

Nd 3+ ‐Doped Silicate Glasses as an Efficient Color Filter to Improve the Color Gamut of a White LED

Published: 23 September 2017

Author(s): Karam Han, Yong Hwan Kim, Gi Won Chung, Chun Hwa Shin, Hun Hwang, Woon Jin Chung

Abstract Nd3+‐doped silicate glass (Nd‐glass) was employed as a color filter for a white LED based on red and green phosphor (RG‐LED), to manipulate the photoluminescence spectral shape and thus to provide a wider color gamut. The hypersensitive transition of Nd3+:4I9/2→4G5/2,2G7/2 was adjusted via glass composition and Nd concentration, and improved absorbance as well as reduced the absorption bandwidth. The effective absorption of...

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Journal of the American Ceramic Society

Structure‐property relationships in BiScO 3 –PbTiO 3 –PbMg 1/3 Nb 2/3 O 3 ceramics near the morphotropic phase boundary

Published: 23 September 2017

Author(s): Mikhail V. Talanov, Alexander A. Bush, Konstantin E. Кamentsev, Vladimir P. Sirotinkin, Andrei G. Segalla

Abstract The phase structure, dielectric, ferroelectric, and piezoelectric properties of (1−2x)BiScO3–xPbTiO3–xPbMg1/3Nb2/3O3 ceramics (x = 0.30‐0.46) were studied. It was found that an increase in x leads to a structural phase transition between the rhombohedral and tetragonal phase via an intermediate monoclinic phase and to a crossover from the nonergodic relaxor state to the ferroelectric one. It was proposed that at x > 0.42 the phase transition...

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Color Research & Application

Application of the nondestructive second derivative spectrophotometry to eliminate the effect of substrate in identification of madder used in Persian carpets

Published: 23 September 2017

Author(s): Sarvenaz Ghanean, Mansoureh Ghanbar Afjeh

Abstract The handmade Persian carpet is famous worldwide not only for its elegant design and artistic structure, but also for its brilliant color harmony and incomparable raw materials. Various natural dyes accompanied by different mordants are used on various woolen yarns to obtain a wide range of unrepeatable shades for carpet. In this article, as a first step, the diversity of the undyed woolen yarns used in Persian carpets was...

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Proteins: Structure, Function, and Bioinformatics

Investigating the structural dynamics of the PIEZO1 channel activation and inactivation by coarse‐grained modeling

Published: 23 September 2017

Author(s): Wenjun Zheng, Frederick Sachs

Abstract The PIEZO channels, a family of mechanosensitive channels in vertebrates, feature a fast activation by mechanical stimuli (eg, membrane tension) followed by a slower inactivation. Although a medium‐resolution structure of the trimeric form of PIEZO1 was solved by cryo‐electron microscopy (cryo‐EM), key structural changes responsible for the channel activation and inactivation are still unknown. Toward decrypting the...

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Proteins: Structure, Function, and Bioinformatics

Modeling of protein complexes in CAPRI Round 37 using template‐based approach combined with model selection

Published: 23 September 2017

Author(s): Justas Dapkūnas, Kliment Olechnovič, Česlovas Venclovas

Abstract We participated in Round 37 of the Critical Assessment of PRediction of Interactions (CAPRI), held jointly with the 12th edition of the Critical Assessment of protein Structure Prediction (CASP12), having two major objectives. First, we intended to test the utility of our PPI3D web server in finding and selecting templates for comparative modeling of structures of protein complexes. Our second aim was to evaluate the...

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FEBS Journal

Active site geometry of a novel aminopropyltransferase for biosynthesis of hyperthermophile‐specific branched‐chain polyamine

Published: 22 September 2017

Author(s): Ryota Hidese, Ka Man Tse, Seigo Kimura, Eiichi Mizohata, Junso Fujita, Yuhei Horai, Naoki Umezawa, Tsunehiko Higuchi, Masaru Niitsu, Tairo Oshima, Tadayuki Imanaka, Tsuyoshi Inoue, Shinsuke Fujiwara

Branched‐chain polyamines are found exclusively in thermophilic bacteria and Euryarchaeota and play essential roles in survival at high temperatures. In the present study, kinetic analyses of a branched‐chain polyamine synthase from the hyperthermophilic archaeon Thermococcus kodakarensis (Tk‐BpsA) were conducted, showing that N4‐bis(aminopropyl)spermidine was produced by sequential additions of decarboxylated S‐adenosylmethionine...

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British Journal of Pharmacology

Hyperhomocysteinaemia and vascular injury: advances in mechanisms and drug targets

Published: 22 September 2017

Author(s): Yi Fu, Xian Wang, Wei Kong

Homocysteine is a sulphur‐containing non‐proteinogenic amino acid. Hyperhomocysteinaemia (HHcy), the pathogenic elevation of plasma homocysteine as a result of an imbalance of its metabolism, is an independent risk factor for various vascular diseases, such as atherosclerosis, hypertension, vascular calcification and aneurysm. Treatments aimed at lowering plasma homocysteine via dietary supplementation with folic acids and vitamin B are...

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Most-accessed articles from each ChemPubSoc Europe, ACES, and GDCh journal

July 2017


Xinxing Zhang, Gaoxiang Liu, Sandra Ciborowski, Kit Bowen
Stabilizing Otherwise Unstable Anions with Halogen Bonding [Communication]
Angew. Chem. Int. Ed. 2017, vol. 56, p. 9897

Jonathan Okerblom, Ajit Varki
Biochemical, Cellular, Physiological, and Pathological Consequences of Human Loss of N-Glycolylneuraminic Acid [Review]
ChemBioChem 2017, vol. 18, p. 1155

Hélène Olivier-Bourbigou, Céline Chizallet, Franck Dumeignil, Pascal Fongarland, Christophe Geantet, Pascal Granger, Franck Launay, Axel Löfberg, Pascale Massiani, Françoise Maugé, Armelle Ouali, Anne-Cécile Roger, Yves Schuurman, Nathalie Tanchoux, Denis Uzio, François Jérôme, Daniel Duprez, Catherine Pinel
The Pivotal Role of Catalysis in France: Selected Examples of Recent Advances and Future Prospects. [Review]
ChemCatChem 2017, vol. 9, p. 2029

Klaus Roth, Elisabeth Vaupel
Von Insekten, Chrysanthemen und Menschen [Artikel]
Chem. Unserer Zeit 2017, vol. 51, p. 162

Balaram Mukhopadhyay, Rituparna Das
Chemical O-Glycosylations: An Overview [Review]
ChemistryOpen 2016, vol. 5, p. 401

Sigma Hashimoto, Takahiro Iwamoto, Daisuke Kurachi, Eiichi Kayahara, Shigeru Yamago
Shortest Double-Walled Carbon Nanotubes Composed of Cycloparaphenylenes [Communication]
ChemPlusChem 2017, vol. 82, p. 1015

Miaofang Chi, Harry M. Meyer, Zili Wu, Liangbo Liang, Peter V. Bonnesen, Dale K. Hensley, Rui Peng, Yang Song, Cheng Ma, Bobby G. Sumpter, Adam J. Rondinone
High-Selectivity Electrochemical Conversion of CO2 to Ethanol using a Copper Nanoparticle/N-Doped Graphene Electrode [Full Paper]
ChemistrySelect 2016, vol. 1, p. 6055

Ekkehard Schwab, Sebastian Schiebahn, Georg Schaub, Martin Reuter, Konstantin Räuchle, Ludolf Plass, Marcell Peuckert, Anja Metzelthin, Falko Mahlendorf, Wolfram Koch, Renate Hoer, Angelika Heinzel, Sigmar Bräuninger, Martin Bertau, Christian Beilmann, Florian Ausfelder, Ferdi Schüth, Detlef Stolten, Gisa Teßmer, Kurt Wagemann, Karl-Friedrich Ziegahn
Energiespeicherung als Element einer sicheren Energieversorgung [Übersichtsbeitrag]
Chem. Ing. Tech. 2015, vol. 87, p. 17

Abas Mohsenzadeh, Akram Zamani, Mohammad J. Taherzadeh
Bioethylene Production from Ethanol: A Review and Techno-economical Evaluation [Review]
ChemBioEng Rev. 2017, vol. 4, p. 75

Marc T. M. Koper, Hasan Yılmaz, Ruud Kortlever, Recep Kas, Guido Mul
Manipulating the Hydrocarbon Selectivity of Copper Nanoparticles in CO2 Electroreduction by Process Conditions [Communication]
ChemElectroChem 2015, vol. 2, p. 354

Liming Dai, Xinliang Feng, Zhongfan Liu, Hua Zhang
Two-Dimensional Materials: A Powerful Platform for Energy Applications [Editorial]
ChemNanoMat 2017, vol. 3, p. 338

Ralf Haiges, Piyush Deokar, Monica Vasiliu, Trent H. Stein, David A. Dixon, Karl O. Christe
Cover Picture: Preparation and Characterization of Group 13 Cyanides (Chem. Eur. J. 38/2017) [Cover Picture]
Chem. Eur. J. 2017, vol. 23, p. 8989

Yilong Yang, Songcan Wang, Yongli Li, Jinshu Wang, Lianzhou Wang
Strategies for Efficient Solar Water Splitting Using Carbon Nitride [Focus Review]
Chem. Asian J. 2017, vol. 12, p. 1421

Yunhe Jin, Hua Fu
Visible-Light Photoredox Decarboxylative Couplings [Focus Review]
Asian J. Org. Chem. 2017, vol. 6, p. 368

Edmond Differding
The Drug Discovery and Development Industry in India-Two Decades of Proprietary Small-Molecule R&D [Review]
ChemMedChem 2017, vol. 12, p. 786

Sergey Akbulatov, Roman Boulatov
Experimental Polymer Mechanochemistry and its Interpretational Frameworks [Review]
ChemPhysChem 2017, vol. 18, p. 1422

Jia-Rong Chen, Dong-Mei Yan, Qiang Wei, Wen-Jing Xiao
Photocascade Catalysis: A New Strategy for Cascade Reactions [Concept]
ChemPhotoChem 2017, vol. 1, p. 148

Hirotaka Koga, Naoko Namba, Tsukasa Takahashi, Masaya Nogi, Yuta Nishina
Renewable Wood Pulp Paper Reactor with Hierarchical Micro/Nanopores for Continuous-Flow Nanocatalysis [Communication]
ChemSusChem 2017, vol. 10, p. 2560

Ross J. Marshall, Ross S. Forgan
Postsynthetic Modification of Zirconium Metal-Organic Frameworks [Microreview]
Eur. J. Inorg. Chem. 2016, p. 4310

Gregory J. P. Perry, Igor Larrosa
Recent Progress in Decarboxylative Oxidative Cross-Coupling for Biaryl Synthesis [Microreview]
Eur. J. Org. Chem. 2017, p. 3517

MATLAB für Dummies von Jim Sizemore und John Paul Mueller [Buchbesprechung]
Lebensmittelchemie 2017, vol. 71, p. 32

Reinhard Zellner
Die Fakten und ihre Wahrnehmung [Bildung & Gesellschaft]
Nachr. Chem. 2017, vol. 65, p. 662

Jana Thomas, Sabine Struckmeier, Bernhard F. Sieve
„Molekulares Sieben 2.0“ - vom Kontinuum zum Diskontinuum mit molekularer Küche [Das Experiment]
CHEMKON 2017, vol. 24, p. 142

Sarah Millar
Tips and Tricks for the Lab: Column Choices
ChemViews Magazine 2012.

Most cited articles from each ChemPubSoc Europe, ACES, and GDCh journal



Shoujun Zhu, Qingnan Meng, Lei Wang, Junhu Zhang, Yubin Song, Han Jin, Kai Zhang, Hongchen Sun, Haiyu Wang, Bai Yang
Highly Photoluminescent Carbon Dots for Multicolor Patterning, Sensors, and Bioimaging
Angew. Chem. Int. Ed. 2013, vol. 52, pp. 3953–3957

Balayeshwanth R. Vummidi, Jawad Alzeer, Nathan W. Luedtke
Fluorescent Probes for G-Quadruplex Structures [Review]
ChemBioChem 2013, vol. 14, pp. 540–558

Zhi-Yuan Gu, Jihye Park, Aaron Raiff, Zhangwen Wei, Hong-Cai Zhou
Metal–Organic Frameworks as Biomimetic Catalysts [Minireview]
ChemCatChem 2014, vol. 6, pp. 67–75

Anthony J. Arduengo, Roland Krafczyk
Auf der Suche nach Stabilen Carbenen [Organische Chemie]
Chem. Unserer Zeit 1998, vol. 32, pp. 6–14

Marc Steinmetz, Stefan Grimme
Benchmark Study of the Performance of Density Functional Theory for Bond Activations with (Ni,Pd)-Based Transition-Metal Catalysts [Full Paper]
ChemistryOpen 2013, vol. 2, pp. 115–124

Philipp Scharf, Jens Müller
Nucleic Acids With Metal-Mediated Base Pairs and Their Applications [Review]
ChemPlusChem 2013, vol. 78, pp. 20–34

Philipp Kaiser, Rajabhau Bajirao Unde, Christoph Kern, Andreas Jess
Production of Liquid Hydrocarbons with CO2 as Carbon Source based on Reverse Water-Gas Shift and Fischer-Tropsch Synthesis [Research Article]
Chem. Ing. Tech. 2013, vol. 85, pp. 489–499

Xiaosi Zhou, Yu-Guo Guo
Highly Disordered Carbon as a Superior Anode Material for Room-Temperature Sodium-Ion Batteries [Communication]
ChemElectroChem 2014, vol. 1, pp. 83–86

Chuanxi Wang, Zhenzhu Xu, Chi Zhang
Polyethyleneimine-Functionalized Fluorescent Carbon Dots: Water Stability, pH Sensing, and Cellular Imaging [Full Paper]
ChemNanoMat 2015, vol. 1, pp. 122–127

Konggang Qu, Jiasi Wang, Jinsong Ren, Xiaogang Qu
Carbon Dots Prepared by Hydrothermal Treatment of Dopamine as an Effective Fluorescent Sensing Platform for the Label-Free Detection of Iron(III) Ions and Dopamine [Full Paper]
Chem. Eur. J. 2013, vol. 19, pp. 7243–7249

Yinuo Wu, Jun Wang, Fei Mao, Fuk Yee Kwong
Palladium-Catalyzed Cross-Dehydrogenative Functionalization of C(sp2)–H Bonds [Focus Review]
Chem. Asian J. 2014, vol. 9, pp. 26–47

Naohiko Yoshikai, Ye Wei
Synthesis of Pyrroles, Indoles, and Carbazoles through Transition-Metal-Catalyzed C–H Functionalization [Review]
Asian J. Org. Chem. 2013, vol. 2, pp. 466–478

Lluís Ballell, Robert H. Bates, Rob J. Young, Daniel Alvarez-Gomez, Emilio Alvarez-Ruiz, Vanessa Barroso, Delia Blanco, Benigno Crespo, Jaime Escribano, Rubén González, Sonia Lozano, Sophie Huss, Angel Santos-Villarejo, José Julio Martín-Plaza, Alfonso Mendoza, María José Rebollo-Lopez, Modesto Remuiñan-Blanco, José Luis Lavandera, Esther Pérez-Herran, Francisco Javier Gamo-Benito, José Francisco García-Bustos, David Barros, Julia P. Castro, Nicholas Cammack
Fueling Open-Source Drug Discovery: 177 Small-Molecule Leads against Tuberculosis [Full Paper]
ChemMedChem 2013, vol. 8, pp. 313–321

Peter Politzer, Jane S. Murray
Halogen Bonding: An Interim Discussion [Review]
ChemPhysChem 2013, vol. 14, pp. 278–294

Volker Hessel, Dana Kralisch, Norbert Kockmann, Timothy Noël, Qi Wang
Novel Process Windows for Enabling, Accelerating, and Uplifting Flow Chemistry [Review]
ChemSusChem 2013, vol. 6, pp. 746–789

Helena J. Shepherd, Gábor Molnár, William Nicolazzi, Lionel Salmon, Azzedine Bousseksou
Spin Crossover at the Nanometre Scale [Microreview]
Eur. J. Inorg. Chem. 2013, pp. 653–661

Junichiro Yamaguchi, Kei Muto, Kenichiro Itami
Recent Progress in Nickel-Catalyzed Biaryl Coupling [Microreview]
Eur. J. Org. Chem. 2013, pp. 19–30

David Schweinfurth, Naina Deibel, Fritz Weisser, Biprajit Sarkar
Mit Klick zu neuen Liganden [Magazin]
Nachr. Chem. 2011, vol. 59, pp. 937–941
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