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https://www.readbyqxmd.com/read/28443930/a-multiconfigurational-approach-to-the-electronic-structure-of-trichromium-extended-metal-atom-chains
#1
M Spivak, V Arcisauskaite, X López, J E McGrady, C de Graaf
Density functional theory, Complete Active Space Self-Consistent Field (CASSCF) and perturbation theory (CASPT2) methodologies have been used to explore the electronic structure of a series of trichromium Extended Metal Atom Chains (EMACS) with different capping ligands. The study is motivated by the very different structural properties of these systems observed in X-ray experiments: the CN(-)-capped example has a symmetric Cr3 unit while for the NO3(-)-capped analogue the same unit has two very different Cr-Cr bond lengths...
May 16, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/28429776/global-distribution-of-particle-phase-state-in-atmospheric-secondary-organic-aerosols
#2
Manabu Shiraiwa, Ying Li, Alexandra P Tsimpidi, Vlassis A Karydis, Thomas Berkemeier, Spyros N Pandis, Jos Lelieveld, Thomas Koop, Ulrich Pöschl
Secondary organic aerosols (SOA) are a large source of uncertainty in our current understanding of climate change and air pollution. The phase state of SOA is important for quantifying their effects on climate and air quality, but its global distribution is poorly characterized. We developed a method to estimate glass transition temperatures based on the molar mass and molecular O:C ratio of SOA components, and we used the global chemistry climate model EMAC with the organic aerosol module ORACLE to predict the phase state of atmospheric SOA...
April 21, 2017: Nature Communications
https://www.readbyqxmd.com/read/28424928/metal-metal-bonding-in-1st-2nd-and-3rd-row-transition-metal-complexes-a-topological-analysis
#3
Benjamin Schweitzer, Chantal Daniel, Christophe Gourlaouen
A topological analysis based on density functional electronic and spin densities of the bonding characteristics in a series of Fe, Ru, Os, Tc and Rh dimers and trimers bridged, respectively, by μ-1,8-naphthyridine (nap) and μ-2,2'-dipyridylamine (dpa) is presented. By this simple qualitative analysis, we were able to determine the electronic ground state and correlated bonding order for a number of complexes potentially involved in extended metal atom chains (EMAC). Furthermore, we showed in the Ru dimer that it was possible to control the spin state simply by changing the bonded counter-anion...
May 2017: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/28405649/a-ligand-design-with-a-modified-naphthyridylamide-for-achieving-the-longest-emacs-the-1st-single-molecule-conductance-of-an-undeca-nickel-metal-string
#4
Po-Jung Chen, Marc Sigrist, Er-Chien Horng, Geng-Min Lin, Gene-Hsiang Lee, Chun-Hsien Chen, Shie-Ming Peng
Striding to extend the length of metal-atom strings, oligo-α-pyridylamino ligands are modulated with naphthyridyl moieties leading to the undeca-nickel mixed-valence complexes [Ni11(bnatpya)4Cl2](4+) (1) and [Ni11(bnatpya)4Cl2](2+) (2). The first single-molecule conductance measurements of a linear undeca-nickel chain were performed.
April 13, 2017: Chemical Communications: Chem Comm
https://www.readbyqxmd.com/read/27939628/light-absorption-enhancement-of-black-carbon-from-urban-haze-in-northern-china-winter
#5
Bing Chen, Zhe Bai, Xinjuan Cui, Jianmin Chen, August Andersson, Örjan Gustafsson
Atmospheric black carbon (BC) is an important pollutant for both air quality and Earth's energy balance. Estimates of BC climate forcing remain highly uncertain, e.g., due to the mixing with non-absorbing components. Non-absorbing aerosols create a coating on BC and may thereby act as a lens which may enhance the light absorption. However, this absorption enhancement is poorly constrained. To this end a two-step solvent dissolution protocol was employed to remove both organic and inorganic coatings, and then investigate their effects on BC light absorption...
February 2017: Environmental Pollution
https://www.readbyqxmd.com/read/27457699/a-non-chromatographic-protein-purification-strategy-using-src-3-homology-domains-as-generalized-capture-domains
#6
Heejae Kim, Wilfred Chen
Protein purification using inverse phase transition of elastin-like polypeptide (ELP) domains is a useful alternative to chromatography. Genetic fusions of ELP domains to various proteins have the ability to reversibly transition between soluble monomers and micron-sized aggregates and this has been used to selectively purify many ELP fusions. Affinity domains can enhance this technology by using specific protein binding domains to enable ELP mediated affinity capture (EMAC) of proteins of interest (POI) that have been fused to corresponding affinity ligands...
September 20, 2016: Journal of Biotechnology
https://www.readbyqxmd.com/read/26910724/ferromagnetic-ground-state-for-a-hypothetical-iron-based-extended-metal-atom-chain
#7
Paweł Szarek, Wojciech Wegner, Wojciech Grochala
Theoretical calculations for the first tri-iron-based extended metal atom chain (EMAC) molecule are reported. The studied triple-high-spin (S = 6) complex exhibits ferromagnetic ordering (according to Ising and spin-projection approximations), which renders it unique among all previously prepared and theoretically calculated EMAC compounds. This ordering originates from the prevailing ferromagnetic nearest-neighbor interactions, while the magnetic superexchange between terminal Fe(2+) sites is weaker and antiferromagnetic...
March 2016: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/26874760/radiative-absorption-enhancement-from-coatings-on-black-carbon-aerosols
#8
Xinjuan Cui, Xinfeng Wang, Lingxiao Yang, Bing Chen, Jianmin Chen, August Andersson, Örjan Gustafsson
The radiative absorption enhancement of ambient black carbon (BC), by light-refractive coatings of atmospheric aerosols, constitutes a large uncertainty in estimates of climate forcing. The direct measurements of radiative absorption enhancement require the experimentally-removing the coating materials in ambient BC-containing aerosols, which remains a challenge. Here, the absorption enhancement of the BC core by non-absorbing aerosol coatings was quantified using a two-step removal of both inorganic and organic matter coatings of ambient aerosols...
May 1, 2016: Science of the Total Environment
https://www.readbyqxmd.com/read/26328436/hydrogen-adsorption-in-flame-synthesized-and-lithium-intercalated-carbon-nanofibers-a-comparative-study
#9
Vivek Dhand, J Sarada Prasad, Venkateswer M Rao, Sujith Kalluri, Pawan Kumar Jain, B Sreedhar
Carbon nanofibers (CNF) have been synthesized under partial combustion conditions in a flame reactor using different mixtures of hydrocarbon gases in the presence and absence of precursors. The hydrogen (H2) adsorption studies have been carried out using a high pressure Sievert's apparatus maintained at a constant temperature (24 degrees C). The flame synthesized CNFs showed high degree of H2 adsorption capacities at 100 atm pressure. The highest H2 capacities recorded have been 4.1 wt% [for CNF produced by liquefied petroleum gas (LPG)-Air (E-17)], 3...
January 2015: Journal of Nanoscience and Nanotechnology
https://www.readbyqxmd.com/read/26266326/fine-tuning-of-magnetic-properties-in-nickel-ii-trinuclear-emacs-via-modifications-of-equatorial-ligands
#10
P Szarek, W Grochala
The relationship between equatorial ligands structures and magnetic response of [Ni3]6+ extended metal atom chain core has been investigated. The distances between metal ions in Ni metal strings are largely predefined by framework provided through equatorial ligands. The equatorial ligands thus have primary influence on the magnitude of magnetic coupling between terminal high spin centers. Since the σ channel has greatest contribution to J, the variations in Ni–Ni bond lengths have immediate and strong effect on magnetic properties...
September 3, 2015: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/25932352/stratospheric-sulfur-and-its-implications-for-radiative-forcing-simulated-by-the-chemistry-climate-model-emac
#11
C Brühl, J Lelieveld, H Tost, M Höpfner, N Glatthor
Multiyear simulations with the atmospheric chemistry general circulation model EMAC with a microphysical modal aerosol module at high vertical resolution demonstrate that the sulfur gases COS and SO2, the latter from low-latitude and midlatitude volcanic eruptions, predominantly control the formation of stratospheric aerosol. Marine dimethyl sulfide (DMS) and other SO2 sources, including strong anthropogenic emissions in China, are found to play a minor role except in the lowermost stratosphere. Estimates of volcanic SO2 emissions are based on satellite observations using Total Ozone Mapping Spectrometer and Ozone Monitoring Instrument for total injected mass and Michelson Interferometer for Passive Atmospheric Sounding (MIPAS) on Envisat or Stratospheric Aerosol and Gases Experiment for the spatial distribution...
March 16, 2015: Journal of Geophysical Research. Atmospheres: JGR
https://www.readbyqxmd.com/read/25475055/assessing-the-viability-of-extended-nonmetal-atom-chains-in-m-n-f-4n-2-m-s-and-se
#12
Ivan A Popov, Boris B Averkiev, Alyona A Starikova, Alexander I Boldyrev, Ruslan M Minyaev, Vladimir I Minkin
Theoretical investigations to evaluate the viability of extended nonmetal atom chains on the basis of molecular models with the general formula Mn F4n+2 (M=S and Se) and corresponding solid-state systems exhibiting direct SS or SeSe bonding were performed. The proposed high-symmetry molecules were found to be minima on the potential energy surface for all Sn F4n+2 systems studied (n=2-9) and for selenium analogues up to n=6. Phonon calculations of periodic structures confirmed the dynamic stability of the -(SF4 -SF4 )∞ - chain, whereas the analogous -(SeF4 -SeF4 )∞ - chain was found to have a number of imaginary phonon frequencies...
January 26, 2015: Angewandte Chemie
https://www.readbyqxmd.com/read/25188875/deep-etching-of-single-and-polycrystalline-silicon-with-high-speed-high-aspect-ratio-high-uniformity-and-3d-complexity-by-electric-bias-attenuated-metal-assisted-chemical-etching-emace
#13
Liyi Li, Xueying Zhao, Ching-Ping Wong
In this work, a novel wet silicon (Si) etching method, electric bias-attenuated metal-assisted chemical etching (EMaCE), is demonstrated to be readily available for three-dimensional (3D) electronic integration, microelectromechinal systems, and a broad range of 3D electronic components with low cost. On the basis of the traditional metal-assisted chemical etching process, an electric bias was applied to the Si substrate in EMaCE. The 3D geometry of the etching profile was effectively controlled by the bias in a real-time manner...
October 8, 2014: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/25146243/chirality-control-of-quadruple-helixes-of-metal-strings-by-peripheral-chiral-ligands
#14
Chung-Han Yu, Min-Shiang Kuo, Ching-Yi Chuang, Gene-Hsiang Lee, Shao-An Hua, Bih-Yaw Jin, Shie-Ming Peng
Chirality control of helixes with the Δ (P) or Λ (M) form is interesting in various fields such as extended metal atom chains (EMACs), in which the metal backbones are helically wrapped by four ligands. Herein, we report two EMACs, Δ-[Ni5((-)camnpda)4] and Λ-[Ni5((+)camnpda)4], whose chiralities are controlled by chiral ligands with naphthyridine and camphorsulfonyl groups. There is a large energy difference (108 kcal mol(-1)) between the two helical structures with one chiral ligand. Furthermore, the electron communication between [Ni2](3+) units is more pronounced than in [Ni5(bna)4Cl2](2+) (bna=binaphthyridylamido)...
November 2014: Chemistry, An Asian Journal
https://www.readbyqxmd.com/read/25057783/open-shell-character-and-second-hyperpolarizabilities-of-one-dimensional-chromium-ii-chains-size-dependence-and-bond-length-alternation-effect
#15
Hitoshi Fukui, Shota Takamuku, Taishi Yamada, Kotaro Fukuda, Taku Takebayashi, Yasuteru Shigeta, Ryohei Kishi, Benoît Champagne, Masayoshi Nakano
Using the long-range corrected spin-unrestricted density functional theory (LC-UBLYP) method, we have investigated the longitudinal third-order nonlinear optical (NLO) properties, i.e., the second hyperpolarizabilities γ of open-shell singlet one-dimensional (1D) extended metal atom chain (EMAC) systems, chromium(II) chains Cr(II)2n (n = 1-4), with different metal-metal bond lengths from the viewpoint of the open-shell character dependences of each d orbital contribution (dσ, dπ, dδ) to γ and of the chain-length dependence of γ...
August 18, 2014: Inorganic Chemistry
https://www.readbyqxmd.com/read/24844291/new-jersey-s-ems-response-to-superstorm-sandy-a-case-study-of-the-emergency-management-assistance-compact
#16
Terry Clancy, Kenneth Christensen, Henry P Cortacans
In the United States, understanding the Emergency Management Assistance Compact (EMAC) is critical to responding to a natural disaster or manmade event. Recently, the State of New Jersey responded to Superstorm Sandy and implemented the EMAC system by requesting ambulances to aid in the Emergency Medical Services response. New Jersey's response to Superstorm Sandy was unprecedented in that this storm affected the entire state and EMS community. New Jersey's EMS community and infrastructure were impacted greatly, despite years of planning and preparation for such an event...
June 2014: Prehospital and Disaster Medicine
https://www.readbyqxmd.com/read/24677325/the-first-heteropentanuclear-extended-metal-atom-chain-ni%C3%A2-%C2%BA-ru%C3%A2-%C3%A2-%C2%B5%C3%A2-%C2%BA-ni%C3%A2-%C3%A2-%C2%BA-ni%C3%A2-%C3%A2-%C2%BA-tripyridyldiamido-%C3%A2-ncs-%C3%A2
#17
Min-Jie Huang, Shao-An Hua, Ming-Dung Fu, Gin-Chen Huang, Caixia Yin, Chih-Hung Ko, Ching-Kuo Kuo, Chia-Hung Hsu, Gene-Hsiang Lee, Kuan-Yi Ho, Chia-Hsin Wang, Yaw-Wen Yang, I-Chia Chen, Shie-Ming Peng, Chun-hsien Chen
This study develops the first heteropentametal extended metal atom chain (EMAC) in which a string of nickel cores is incorporated with a diruthenium unit to tune the molecular properties. Spectroscopic, crystallographic, and magnetic characterizations show the formation of a fully delocalized Ru2(5+) unit. This [Ru2]-containing EMAC exhibits single-molecule conductance four-fold superior to that of the pentanickel complex and results in features of negative differential resistance (NDR), which are unobserved in analogues of pentanickel and pentaruthenium EMACs...
April 14, 2014: Chemistry: a European Journal
https://www.readbyqxmd.com/read/24599319/a-magnetic-and-conductive-study-on-a-stable-defective-extended-cobalt-atom-chain
#18
Wen-Zhen Wang, Yang Wu, Rayyat H Ismayilov, Juao-Hui Kuo, Chen-Yu Yeh, Hsuan-Wei Lee, Ming-Dung Fu, Chun-Hsien Chen, Gene-Hsiang Lee, Shie-Ming Peng
Two pentacobalt(II) EMACs were synthesized. A pyrazine-modulated tripyridyldiamine resulted in an EMAC with fully delocalized Co-Co bonds along molecules. From a pyrazine- and naphthyridine-containing ligand, a defective cobalt linear EMAC with an 8-coordinated cobalt(II) in the center was obtained for the first time. An electrochemistry study on the defective pentacobalt chain compound showed redox peaks at E1/2 = -1.00, +0.76, and +0.98 V (versus EAg/AgCl), indicating that it is quite stable and very resistant to both oxidation and reduction...
April 28, 2014: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/24041195/emac-volunteers-liability-and-workers-compensation
#19
Wilfredo Lopez, Stacie P Kershner, Matthew S Penn
The Emergency Management Assistance Compact (EMAC) provides a mechanism for states to assist each other during natural disasters and other emergencies. Congress ratified EMAC in 1996, and all 50 states and 3 territories have adopted it. EMAC allows a state affected by a disaster to request personnel and materiel from another state. For personnel requests, EMAC provides that the requesting state cover the tort liability and the responding state cover the workers' compensation liability. This article discusses the limitations of EMAC in deploying volunteers and how the Uniform Emergency Volunteer Health Practitioners Act and other provisions address those limitations...
September 2013: Biosecurity and Bioterrorism: Biodefense Strategy, Practice, and Science
https://www.readbyqxmd.com/read/23957814/establishment-of-the-metabolite-profile-for-an-antrodia-cinnamomea-health-food-product-and-investigation-of-its-chemoprevention-activity
#20
Hui-Chun Wang, Fang-Hua Chu, Shih-Chang Chien, Jiunn-Wang Liao, Han-Wen Hsieh, Wen-Hsiung Li, Chin-Chung Lin, Jei-Fu Shaw, Yueh-Hsiung Kuo, Sheng-Yang Wang
Antrodia cinnamomea is an edible fungus endemic to Taiwan that has been attributed with health promotion benefits. An A. cinnamomea mycelium health food product, which was produced by solid-state culture, was selected as the target for investigation in this study. Fourteen representative metabolites of A. cinnamomea mycelium (EMAC) were selected as index compounds to establish the metabolite profile for evaluation of EMAC product quality. It was also demonstrated that EMAC administration significantly reduced liver inflammation and serum oxidative stress in vivo...
September 11, 2013: Journal of Agricultural and Food Chemistry
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