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1,015 Newest Publications about the topic iso


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Alchemical screening of ionic crystals

20-Oct-2016 | Alisa Solovyeva; Anatole von Lilienfeld, Physical Chemistry Chemical Physics, 2016

We introduce alchemical perturbations as a rapid and accurate tool to estimate fundamental structural and energetic properties in pure and mixed ionic crystals. We investigated formation energies, lattice constants, and bulk moduli for all sixteen iso-valence-electronic combinations of pure ...


Modelling the chemistry of Mn-doped MgO for bulk and (100) surfaces

13-Oct-2016 | Andrew J. Logsdail; Christopher A. Downing; Thomas W. Keal; Paul Sherwood; Alexey A. Sokol; C. Richard A. Catlow, Physical Chemistry Chemical Physics, 2016

We have investigated the energetic properties of Mn-doped MgO bulk and (100) surfaces using a QM/MM embedding computational method, calculating the formation energy for doped systems, as well as for surface defects, and the subsequent effect on chemical reactivity. Low-concentration Mn doping is ...


ISO 17025 validation of a next‐generation sequencing assay for relationship testing

06-Oct-2016 | Anders Buchard, Marie‐Louise Kampmann, Lena Poulsen, Claus Børsting, Niels Morling, ELECTROPHORESIS, 2016

The HID‐Ion AmpliSeq™ Identity Panel is a next‐generation sequencing assay with 90 autosomal and 34 Y‐chromosome SNPs that are amplified in one PCR step and subsequently sequenced using the Ion Personal Genome Machine (Ion PGM™) System. This assay was validated for relationship testing in our ...


Series of Hydrated Heterometallic Uranyl-Cobalt(II) Coordination Polymers with Aromatic Polycarboxylate Ligands: Formation of U═O—Co Bonding upon Dehydration Process

06-Oct-2016 | Clément Falaise; Jason Delille; Christophe Volkringer; Hervé Vezin; Pierre Rabu; Thierry Loiseau, Inorganic Chemistry, 2016

Five new heterometallic UO22+–Co2+ coordination polymers have been obtained by hydrothermal reactions of uranyl nitrate and metallic cobalt with aromatic polycarboxylic acids. Single-crystal X-ray diffraction reveals the formation of four 3D frameworks with the mellitate (noted mel) ligand and ...


Energies, Vol. 9, Pages 794: Torrefied Biomass Pellets—Comparing Grindability in Different Laboratory Mills

04-Oct-2016 | Khalsa, Jan Hari Arti; Leistner, Diana ; Weller, Nadja ; Darvell, Leilani I.; Dooley, Ben, Energies, 2016

The firing and co-firing of biomass in pulverized coal fired power plants around the world is expected to increase in the coming years. Torrefaction may prove to be a suitable way of upgrading biomass for such an application. For transport and storage purposes, the torrefied biomass will tend to be ...


Saturated Branched Chain, Normal Odd-Carbon-Numbered, and n-3 (Omega-3) Polyunsaturated Fatty Acids in Freshwater Fish in the Northeastern United States

04-Oct-2016 | Dong Hao Wang; James R. Jackson; Cornelia Twining; Lars G. Rudstam; Emily Zollweg-Horan; Clifford Kraft; Peter Lawre ..., Journal of Agricultural and Food Chemistry, 2016

The fatty acid profiles of wild freshwater fish are poorly characterized as a human food source for several classes of fatty acids, particularly for branched chain fatty acids (BCFA), a major bioactive dietary component known to enter the US food supply primarily via dairy and beef fat. We ...


Polymerization of mono‐, Di‐, and trichloroethyl methacrylates: A study in chain transfer

01-Oct-2016 | Arthur W. Snow, Journal of Polymer Science Part A: Polymer Chemistry, 2016

ABSTRACT Bulk free radical polymerization of the monomer series CH2 = C(CH3)C(O)OCH2CH3‐nCln, n = 1, 2, 3, yields an unexpectedly crosslinked product with a crosslink density that increases with decreasing chlorine content of the respective monomer (n = 3 3C(O)OCH2CH3‐nCln, n = 1,2,3); ...


Local Electronic Structure in γ-LiAlO2 Studied by Single-Crystal 27Al NMR and DFT Calculations

29-Sep-2016 | Thomas Bräuniger; Burkhard Groh; Igor L. Moudrakovski; Sylvio Indris, Journal of Physical Chemistry A, 2016

From single-crystal 27Al NMR experiments, the full tensors for both the electrical field gradient (EFG) and the chemical shift (CS) for the aluminum atoms in γ-LiAlO2 have been determined. A simultaneous fit of the quadrupolar splittings observed for the four 27Al in the unit cell gave the EFG ...


Investigation of Iso-octane Ignition and Validation of a Multizone Modeling Method in an Ignition Quality Tester

28-Sep-2016 | Eric M. Osecky; Gregory E. Bogin, Jr.; Stephanie M. Villano; Matthew A. Ratcliff; Jon Luecke; Bradley T. Zigler; Ant ..., Energy & Fuels, 2016

An ignition quality tester was used to characterize the autoignition delay times of iso-octane. The experimental data were characterized between temperatures of 653 and 996 K, pressures of 1.0 and 1.5 MPa, and global equivalence ratios of 0.7 and 1.05. A clear negative temperature coefficient ...


Energies, Vol. 9, Pages 774: Evaluating the Management System Approach for Industrial Energy Efficiency Improvements

24-Sep-2016 | Zobel, Thomas ; Malmgren, Charlotte, Energies, 2016

Voluntary environmental management systems (EMS) based on the international standard ISO 14001 have become widespread globally in recent years. The purpose of this study is to assess the impact of voluntary management systems on energy efficiency in the Swedish manufacturing industry by means of ...


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