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AIChE Journal

NMR spectroscopic study of chemical equilibria in solutions of formaldehyde, water, and butynediol

Published: 26 May 2017

Author(s): Jürgen Berje, Jakob Burger, Hans Hasse, Jens Baldamus

Liquid mixtures of formaldehyde, water, and butynediol are complex reacting multicomponent systems in which formaldehyde forms oligomers both with water and butynediol. 1 H ‐ and ...

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AIChE Journal

A critical review of statistical calibration/prediction models handling data inconsistency and model inadequacy

Published: 26 May 2017

Author(s): Pascal Pernot, Fabien Cailliez

Inference of physical parameters from reference data is a well‐studied problem with many intricacies (inconsistent sets of data due to experimental systematic errors; approximate physical models…). The complexity is further increased when the inferred parameters are used to make predictions—virtual measurements—because parameter uncertainty has to be estimated in addition to parameters best value. The literature is rich in statistical...

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Biotechnology and Bioengineering

Multi‐criteria manufacturability indices for ranking high‐concentration monoclonal antibody formulations

Published: 26 May 2017

Author(s): Yang Yang, Ajoy Velayudhan, Nina F. Thornhill, Suzanne S. Farid

ABSTRACT The need for high‐concentration formulations for subcutaneous delivery of therapeutic monoclonal antibodies (mAbs) can present manufacturability challenges for the final ultrafiltration/diafiltration (UF/DF) step. Viscosity levels and the propensity to aggregate are key considerations for high‐concentration formulations. This work presents novel frameworks for deriving a set of manufacturability...

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International Journal of Quantum Chemistry

eQE: An open‐source density functional embedding theory code for the condensed phase

Published: 26 May 2017

Author(s): Alessandro Genova, Davide Ceresoli, Alisa Krishtal, Oliviero Andreussi, Robert A. DiStasio, Michele Pavanello

Abstract In this work, we present the main features and algorithmic details of a novel implementation of the frozen density embedding (FDE) formulation of subsystem density functional theory (DFT) that is specifically designed to enable ab initio molecular dynamics (AIMD) simulations of large‐scale condensed‐phase systems containing 1000s of atoms. This code (available at has been given the moniker of...

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International Journal of Quantum Chemistry

Computational study of pH‐responsive di‐lanthanide complexes

Published: 26 May 2017

Author(s): Joseph Senan O'Brien, Matthew J. Allen, Gerardo Andrés Cisneros

Abstract Lanthanide complexes have found extensive use as luminescent probes for biological and medical investigations. Recently, a di‐europium complex that exhibits pH‐dependent luminescence‐decay was reported, and the ligand in that complex includes a large number of ionizable sites. To better understand the pH‐dependence of luminescence‐decay of this complex, the pKa's of all tautomers of the di‐Lu3+ version of this complex were calculated...

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Journal of Raman Spectroscopy

Field identification of minerals at burning coal dumps using miniature Raman spectrometers

Published: 26 May 2017

Author(s): Košek F., Culka A., Jehlička J.

Earthy, finely crystalline, weathering, and condensation products sometimes occur at the surface and subsurface of waste dumps or burning coal dumps which remain after coal mining. Surface crusts at the burning dumps of bituminous coal at Heřmanice (Silesia, Czech Republic) were investigated using a lightweight portable Raman spectrometer. The compact instrument, with 785‐nm diode excitation, allowed for the recording of good quality...

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CLEAN - Soil, Air, Water

Review on Biosorption of Arsenic From Contaminated Water

Published: 26 May 2017

Author(s): Anica Dadwal, Vishal Mishra

Arsenic contamination in water is a worldwide problem. It is spreading in the environment as a result of numerous natural and anthropogenic sources having a massive influence on health of human and ecological systems. In order to mitigate this problem, there are various conventional technologies available for the removal of arsenic like oxidation, coagulation and flocculation, ion exchange, and membrane processes....

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Chemistry - A European Journal

Tumor Targeting with an iso DGR–Drug Conjugate

Published: 26 May 2017

Author(s): Simone Zanella, Simona Angerani, Arianna Pina, Paula López Rivas, Clelia Giannini, Silvia Panzeri, Daniela Arosio, Michele Caruso, Fabio Gasparri, Ivan Fraietta, Clara Albanese, Aurelio Marsiglio, Luca Pignataro, Laura Belvisi, Umberto Piarulli, Cesare Gennari

Abstract Herein we report the first example of an isoDGR–drug conjugate (2), designed to release paclitaxel selectively within cancer cells expressing integrin αVβ3. Conjugate 2 was synthesized by connecting the isoDGR peptidomimetic 5 with paclitaxel via the lysosomally cleavable Val–Ala dipeptide linker. Conjugate 2 displayed a low nanomolar affinity for the purified integrin αVβ3 receptor (IC50=11.0 nm). The tumor targeting ability of conjugate 2 was assessed in...

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Sequence‐Specific Covalent Capture Coupled with High‐Contrast Nanopore Detection of a Disease‐Derived Nucleic Acid Sequence

Published: 26 May 2017

Author(s): Maryam Imani Nejad, Ruicheng Shi, Xinyue Zhang, Li‐Qun Gu, Kent S. Gates

Abstract Hybridization‐based methods for the detection of nucleic acid sequences are important in research and medicine. Short probes provide sequence specificity, but do not always provide a durable signal. Sequence‐specific covalent crosslink formation can anchor probes to target DNA and might also provide an additional layer of target selectivity. Here, we developed a new crosslinking reaction for the covalent capture of specific...

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Macromolecular Materials and Engineering

Intelligent Nanofiber Composites: Dynamic Communication between Materials and Their Environment

Published: 26 May 2017

Author(s): Symone L. M. Alexander, Lindsay E. Matolyak, LaShanda T. J. Korley

Intelligence of living and nonliving systems is often characterized by the ability to communicate through signal and response. In the polymer science community, this intelligence is realized through the reaction of a material construct to environmental triggers. These smart materials are modeled after natural materials, which utilize matrix–fiber architectures to detect stimuli, release small molecules, or alter their macroscopic...

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

April 2017


Xin Mu, Yu Shibata, Yusuke Makida, Gregory C. Fu
Control of Vicinal Stereocenters through Nickel‐Catalyzed Alkyl–Alkyl Cross‐Coupling [Communication]
Angew. Chem. Int. Ed. 2017, vol. 56, p. 5821

Dario Neri
Twenty‐five Years of DNA‐Encoded Chemical Libraries [Editorial]
ChemBioChem 2017, vol. 18, p. 827

Isabela C. Man, Hai‐Yan Su, Federico Calle‐Vallejo, Heine A. Hansen, José I. Martínez, Nilay G. Inoglu, John Kitchin, Thomas F. Jaramillo, Jens K. Nørskov, Jan Rossmeisl
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces [Full Paper]
ChemCatChem 2011, vol. 3, p. 1159

Warum brennt Alkohol eigentlich in Wunden? [Treffpunkt Forschung]
Chem. Unserer Zeit 2017, vol. 51, p. 83

Thammadihalli Nanjundaiah Ravishankar, Thippeswamy Ramakrishnappa, Ganganagappa Nagaraju, Hanumanaika Rajanaika
Synthesis and Characterization of CeO2 Nanoparticles via Solution Combustion Method for Photocatalytic and Antibacterial Activity Studies [Full Paper]
ChemistryOpen 2015, vol. 4, p. 146

Hanshen Xin, Xike Gao
Application of Azulene in Constructing Organic Optoelectronic Materials: New Tricks for an Old Dog [Minireview]
ChemPlusChem 2017, 10.1002/cplu.201700039

Yang Song, Rui Peng, Dale K. Hensley, Peter V. Bonnesen, Liangbo Liang, Zili Wu, Harry M. Meyer, Miaofang Chi, 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, 10.1002/slct.201601169

Hubert Rauscher, Kirsten Rasmussen, Birgit Sokull‐Klüttgen
Regulatory Aspects of Nanomaterials in the EU [Research Article]
Chem. Ing. Tech. 2017, vol. 89, p. 224

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

Joanne Tory, Briony Setterfield‐Price, Robert A. W. Dryfe, František Hartl
[M(CO)4(2,2′‐bipyridine)] (M=Cr, Mo, W) Complexes as Efficient Catalysts for Electrochemical Reduction of CO2 at a Gold Electrode [Communication]
ChemElectroChem 2015, vol. 2, p. 213

Elke Debroye, Haifeng Yuan, Eva Bladt, Wouter Baekelant, Mark Van der Auweraer, Johan Hofkens, Sara Bals, Maarten B. J. Roeffaers
Facile Morphology‐Controlled Synthesis of Organolead Iodide Perovskite Nanocrystals Using Binary Capping Agents [Communication]
ChemNanoMat 2017, 10.1002/cnma.201700006

Hirotatsu Umihara, Satoshi Yokoshima, Masayuki Inoue, Tohru Fukuyama
Total Synthesis of (−)‐Morphine [Communication]
Chem. Eur. J. 2017, 10.1002/chem.201701438

Sandip G. Agalave, Suleman R. Maujan, Vandana S. Pore
Click Chemistry: 1,2,3‐Triazoles as Pharmacophores [Focus Review]
Chem. Asian J. 2011, vol. 6, p. 2696

Edward J. Emmett, Michael C. Willis
The Development and Application of Sulfur Dioxide Surrogates in Synthetic Organic Chemistry [Focus Review]
Asian J. Org. Chem. 2015, vol. 4, p. 602

Yves P. Auberson, Cara Brocklehurst, Markus Furegati, Thomas C. Fessard, Guido Koch, Andrea Decker, Luigi La Vecchia, Emmanuelle Briard
Improving Nonspecific Binding and Solubility: Bicycloalkyl Groups and Cubanes as para‐Phenyl Bioisosteres [Full Paper]
ChemMedChem 2017, vol. 12, p. 590

Jamie Gibson, Andrew Monkman, Thomas Penfold
The Importance of Vibronic Coupling for Efficient Reverse Intersystem Crossing in TADF molecules [Communication]
ChemPhysChem 2016, 10.1002/cphc.201600662

Jia‐Rong Chen, Dong‐Mei Yan, Qiang Wei, Wen‐Jing Xiao
Photocascade Catalysis: A New Strategy for Cascade Reactions [Concept]
ChemPhotoChem 2017, 10.1002/cptc.201700008

Arjan W. Kleij, Michael North, Atsushi Urakawa
CO2 Catalysis [Editorial]
ChemSusChem 2017, 10.1002/cssc.201700218

Ross J. Marshall, Ross S. Forgan
Postsynthetic Modification of Zirconium Metal‐Organic Frameworks [Microreview]
Eur. J. Inorg. Chem. 2016, 10.1002/ejic.201600394

Burkhard König
Photocatalysis in Organic Synthesis – Past, Present, and Future [Essay]
Eur. J. Org. Chem. 2017, p. 1979

T. Henle
Historisches zur Lebensmittelchemie an der TU Dresden [Artikel]
Lebensmittelchemie 2017, vol. 71, p. 20

Frauke Zbikowski
Vom emissionsfreien Kamin und musikalischen Molekül [Bildung & Gesellschaft]
Nachr. Chem. 2017, vol. 65, p. 478

Katrin Sommer, Christina Toschka, Laura Schröder, Thomas Philipp Schröder, Henning Steff, Roland A. Fischer
Modellexperimente im Chemieunterricht. [Artikel]
CHEMKON 2017, vol. 24, p. 13

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

Most Cited articles from ChemPubSoc Europe, ACES, and GDCh journals



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

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

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

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

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

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

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

Ashish Kumar Singh, Qiang Xu
Synergistic Catalysis over Bimetallic Alloy Nanoparticles [Review]
ChemCatChem 2013, vol. 5, pp. 652–676

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

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

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

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

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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