Chemistry

Works Published in 2018

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Displaying works 141 - 160 of 252 in total

Sorted by most recent date added to the index first, which may not be the same as publication date order.

2018 journal article

Charge-Induced Disorder Controls the Thermal Conductivity of Entropy-Stabilized Oxides

ADVANCED MATERIALS, 30(51).

By: J. Braun*, C. Rost *, M. Lim n, A. Giri *, D. Olson *, G. Kotsonis  n, G. Stan *, D. Brenner n, J. Maria n, P. Hopkins *

author keywords: entropy-stabilized; high-entropy alloys; high-entropy ceramics; thermal conductivity
TL;DR: Measuring the structural, mechanical, and thermal properties of single-crystal entropy-stabilized oxides, it is shown that local ionic charge disorder can effectively reduce thermal conductivity without compromising mechanical stiffness, resulting in this class of material possessing the highest ratio of elastic modulus to thermal Conductivity of any isotropic crystal. (via Semantic Scholar)
Source: Web Of Science
Added: January 7, 2019

2018 journal article

Genome sequence, metabolic properties and cyanobacterial attachment of Porphyrobacter sp. HT-58-2 isolated from a filamentous cyanobacterium-microbial consortium

MICROBIOLOGY-SGM, 164(10), 1229–1239.

By: R. Hughes n, X. Jin n, Y. Zhang n, R. Zhang n, S. Tran n, P. Williams *, J. Lindsey n , E. Miller n 

author keywords: alphaproteobacteria; fluorescence in situ hybridization (FISH); tolyporphins; bacteriochlorin; photosynthetic gene cluster
MeSH headings : Alphaproteobacteria / classification; Alphaproteobacteria / genetics; Alphaproteobacteria / metabolism; Alphaproteobacteria / physiology; Bacterial Proteins / genetics; Base Sequence; Chromosome Mapping; Cyanobacteria / metabolism; DNA, Bacterial / genetics; Genome, Bacterial / genetics; In Situ Hybridization, Fluorescence; Microbial Consortia; Phylogeny; RNA, Ribosomal, 16S / genetics; Sequence Analysis, DNA
TL;DR: The studies reported herein expand the description of the community of predominantly alphaproteobacteria associated with the filamentous HT- 58-2 cyanobacterium and isolate a dominant bacterium, Porphyrobacter sp. (via Semantic Scholar)
UN Sustainable Development Goal Categories
14. Life Below Water (OpenAlex)
15. Life on Land (Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: January 7, 2019

2018 journal article

Excited-State Switching between Ligand-Centered and Charge Transfer Modulated by Metal–Carbon Bonds in Cyclopentadienyl Iridium Complexes

Inorganic Chemistry, 57(24), 15445–15461.

By: J. Deaton n, C. Taliaferro n, C. Pitman*, R. Czerwieniec *, E. Jakubikova n , A. Miller *, F. Castellano n 

TL;DR: Density functional theory calculations suggest that the lowest energy triplet states in these complexes are composed of a mixture of MLCT and ligand-to-ligand CT originating from both the Cp* and methyl or hydride ancillary ligands. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Web Of Science, NC State University Libraries, ORCID, Crossref
Added: January 7, 2019

2018 journal article

Interband Electron Pairing for Superconductivity from the Breakdown of the Born-Oppenheimer Approximation

CHEMPHYSCHEM, 19(23), 3191–3195.

By: M. Whangbo*, S. Deng *, J. Koehler & A. Simon *

author keywords: Born-Oppenheimer approximation; Fermi surfaces; interband electron pairing; multiband superconductivity; metals
TL;DR: It is shown that interband electron pairing is a natural consequence of breaking down the Born-Oppenheimer approximation during electron-phonon interactions, and its strength is determined by the pair-state excitations around the Fermi surfaces that take place to form a superconducting state. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: December 31, 2018

2018 journal article

Multi-resonant photonic band-gap/saddle coil DNP probehead for static solid state NMR of microliter volume samples

JOURNAL OF MAGNETIC RESONANCE, 297, 113–123.

By: A. Nevzorov n, S. Milikisiyants n, A. Marek n & A. Smirnov  n

Contributors: A. Nevzorov n, S. Milikisiyants n, A. Marek n & A. Smirnov n 

author keywords: Solid-state NMR; Dynamic nuclear polarization; DNP; Synthetic diamonds; Photonic band gap resonator; Quasioptics
TL;DR: A one-dimensional photonic band-gap mmW resonator was constructed and tested that was incorporated inside a double-tuned radiofrequency (rf) NMR saddle coil and was the key element for constructing a multi-resonant integrated DNP/NMR probehead operating at 190-199 GHz EPR/300 MHz 1H/75. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: December 31, 2018

2018 journal article

Photonic band-gap resonators for high-field/high-frequency EPR of microliter-volume liquid aqueous samples

JOURNAL OF MAGNETIC RESONANCE, 296, 152–164.

By: S. Milikisiyants n, A. Nevzorov n & A. Smirnov  n

Contributors: S. Milikisiyants n, A. Nevzorov n & A. Smirnov n 

author keywords: Photonic crystals; High-field EPR; Resonators; Aqueous samples
MeSH headings : Algorithms; Ceramics / chemistry; Electromagnetic Fields; Electron Spin Resonance Spectroscopy / methods; Equipment Design; Gadolinium / chemistry; Gramicidin / chemistry; Lipid Bilayers / chemistry; Nanostructures; Photons; Porosity; Radio Waves; Water / chemistry
TL;DR: A radically new line of high Q-factor mmW resonators that are based on forming lattice defects in one-dimensional photonic band-gap (PBG) structures composed of low-loss ceramic discs of λ/4 in thickness and having alternating dielectric constants are described. (via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation (OpenAlex)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: December 31, 2018

2018 journal article

Chemistry-Wide Association Studies (CWAS): A Novel Framework for Identifying and Interpreting Structure-Activity Relationships

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 58(11), 2203–2213.

By: Y. Low*, V. Alves *, D. Fourches n, A. Sedykh *, C. Andrade *, E. Muratov *, I. Rusyn *, A. Tropsha *

MeSH headings : Databases, Factual; Drug Discovery / methods; Drug-Related Side Effects and Adverse Reactions / etiology; Humans; Models, Biological; Mutagenicity Tests / methods; Pharmaceutical Preparations / chemistry; Quantitative Structure-Activity Relationship; Stevens-Johnson Syndrome / etiology
TL;DR: It is demonstrated that CWAS provides a new framework to interpret predictive QSAR models and derive refined structural alerts for more effective design and safety assessment of drugs and drug candidates. (via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being (Web of Science; OpenAlex)
Source: Web Of Science
Added: December 17, 2018

2018 journal article

Comparison of the electronic and thermoelectric properties of three layered phases Bi2Te3, PbBi2Te4 and PbBi4Te7: LEGO thermoelectrics

AIP ADVANCES, 8(11).

By: C. Lee*, J. Kim*, J. Tak*, H. Cho *, J. Shim*, Y. Lim *, M. Whangbo n

UN Sustainable Development Goal Categories
Source: Web Of Science
Added: December 17, 2018

2018 journal article

Uniaxial Diffusional Narrowing of NMR Lineshapes for Membrane Proteins Reconstituted in Magnetically Aligned Bicelles and Macrodiscs

APPLIED MAGNETIC RESONANCE, 49(12), 1335–1353.

By: D. Tesch n, Z. Pourmoazzen n, E. Awosanya n & A. Nevzorov n

UN Sustainable Development Goal Categories
Source: Web Of Science
Added: December 17, 2018

2018 journal article

High-entropy high-hardness metal carbides discovered by entropy descriptors

NATURE COMMUNICATIONS, 9.

By: P. Sarker *, T. Harrington*, C. Toher *, C. Oses *, M. Samiee*, J. Maria n, D. Brenner n, K. Vecchio *, S. Curtarolo *

TL;DR: The authors introduce an entropy-forming-ability descriptor capturing the synthesizability of high-entropy materials, and apply the model to the discovery of new refractory metal carbides. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: Web Of Science
Added: December 10, 2018

2018 journal article

Elucidating the Reaction Pathway of Decarboxylation-Assisted Olefination Catalyzed by a Mononuclear Non-Heme Iron Enzyme

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140(45), 15190–15193.

By: C. Yu n, Y. Tang *, L. Cha n , S. Milikisiyants n, T. Smirnova n , A. Smirnov  n, Y. Guo *, W. Chang n 

Contributors: C. Yu n, Y. Tang *, L. Cha n , S. Milikisiyants n, T. Smirnova n , A. Smirnov n , Y. Guo *, W. Chang n 

MeSH headings : Alkenes / chemistry; Alkenes / metabolism; Biocatalysis; Decarboxylation; Molecular Structure; Nonheme Iron Proteins / metabolism
TL;DR: Experimental observations imply that a pathway involving an initial C-H activation followed by a benzylic carbocation species or by electron transfer coupled β-scission is likely utilized to complete C═C bond formation. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Web Of Science, ORCID, NC State University Libraries
Added: December 10, 2018

2018 journal article

Evaluation of Digital Image Recognition Methods for Mass Spectrometry Imaging Data Analysis

JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, 29(12), 2467–2470.

By: M. Ekelof n, K. Garrard n, R. Judd n, E. Rosen*, D. Xie  n, A. Kashuba *, D. Muddiman n 

author keywords: Mass spectrometry imaging; Image recognition; SSIM
MeSH headings : Algorithms; Animals; Image Processing, Computer-Assisted / methods; Lymph Nodes / chemistry; Lymph Nodes / metabolism; Macaca mulatta; Maraviroc / pharmacokinetics; Mass Spectrometry / methods; Models, Theoretical; Molecular Imaging / methods; Plant Leaves / chemistry; Tissue Distribution
TL;DR: A method for comprehensive, semi-targeted discovery of molecular distributions of interest from mass spectrometry imaging data, using widely available image similarity scoring algorithms to rank images by spatial correlation is presented. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Web Of Science, NC State University Libraries
Added: December 10, 2018

2018 journal article

Enhancing the Photocatalytic Hydrogen Evolution Activity of Mixed-Halide Perovskite CH3NH3PbBr3-xIx Achieved by Bandgap Funneling of Charge Carriers

ACS CATALYSIS, 8(11), 10349–10357.

By: Y. Wu *, P. Wang *, Z. Guan *, J. Liu*, Z. Wang *, Z. Zheng *, S. Jin *, Y. Dai*, M. Whangbo n, B. Huang*

author keywords: perovskite; photocatalysis; halide gradient; bandgap funneling; hydrogen evolution
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: December 3, 2018

2018 journal article

Exploring drug space with ChemMaps.com

BIOINFORMATICS, 34(21), 3773–3775.

By: A. Borrel n, N. Kleinstreuer * & D. Fourches n

MeSH headings : Computational Biology; Databases, Pharmaceutical; Molecular Structure; Software; Web Browser
TL;DR: This work developed the ChemMaps.com webserver to easily browse, navigate and mine chemical space, which features more than 8000 approved, in development, and rejected drugs, as well as over 47 000 environmental chemicals. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: December 3, 2018

2018 journal article

Unusual Stability of a Bacteriochlorin Electrocatalyst under Reductive Conditions. A Case Study on CO2 Conversion to CO

ACS CATALYSIS, 8(11), 10131–10136.

By: J. Jiang*, A. Matula*, J. Swierk *, N. Romano *, Y. Wu *, V. Batista *, R. Crabtree *, J. Lindsey n , H. Wang *, G. Brudvig *

author keywords: bacteriochlorin; CO2 conversion; electrocatalysis; hydrogenation; porphyrin
UN Sustainable Development Goal Categories
13. Climate Action (Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: December 3, 2018

2018 journal article

IR-MALDESI mass spectrometry imaging of underivatized neurotransmitters in brain tissue of rats exposed to tetrabromobisphenol A

ANALYTICAL AND BIOANALYTICAL CHEMISTRY, 410(30), 7979–7986.

By: M. Bagley n, M. Ekelof n, K. Rock n, H. Patisaul n  & D. Muddiman n 

author keywords: IR-MALDESI; Neurotransmitters; Mass spectrometry imaging; Exposomics; Orbitrap
MeSH headings : Animals; Brain; Female; Infrared Rays; Neurotransmitter Agents / chemistry; Polybrominated Biphenyls / toxicity; Rats; Spectrometry, Mass, Electrospray Ionization / methods; Spectrometry, Mass, Matrix-Assisted Laser Desorption-Ionization / methods
TL;DR: This study serves as a demonstration of a new application of IR-MALDESI, namely that neurotransmitter distributions can be confidently and rapidly imaged without derivatization, and is used for the analysis of neurotransmitters in the brains of rats exposed to TBBPA in gestation and lactation through their mothers. (via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being (Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: December 3, 2018

2018 journal article

Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 2. Identification of Hair Dye Substance Database Analogs in the Max Weaver Dye Library

ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 6(11), 14248–14256.

By: T. Williams  n, G. Driessche  n, A. Valery n, D. Fourches n & H. Freeman n

author keywords: Cheminformatics; Hair dyes; Hair Dye Substance Database; Max Weaver Dye Library; Skin sensitization; Sustainability
Source: Web Of Science
Added: December 3, 2018

2018 journal article

Cheminformatics-based enumeration and analysis of large libraries of macrolide scaffolds

Journal of Cheminformatics, 10(1).

By: P. Zin n , G. Williams n  & D. Fourches n

TL;DR: A cheminformatics approach and associated software that allows for designing and generating libraries of virtual macrocycle/macrolide scaffolds with user-defined constitutional and structural constraints and the chemical diversity and distribution of structural motifs in V1M library is introduced. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Web Of Science, NC State University Libraries, Crossref
Added: December 3, 2018

2018 journal article

Ground State Nuclear Magnetic Resonance Chemical Shifts Predict Charge-Separated Excited State Lifetimes

INORGANIC CHEMISTRY, 57(21), 13470–13476.

By: J. Yang *, D. Kersi*, C. Richers*, L. Giles*, R. Dangi*, B. Stein *, C. Feng *, C. Tichnell n, D. Shultz n , M. Kirk *

TL;DR: Three new (LE,E')Pt(bpy) complexes with mixed chalcogen donors exhibit decay rates that are dominated by a spin-orbit mediated nonradiative pathway, the magnitude of which is proportional to the anisotropic covalency provided by the mixed-chalcogen donor ligand environment. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: November 26, 2018

2018 journal article

Temperature dependence of photophysical properties of a dinuclear CCN-cyclometalated Pt(II) complex with an intimate Pt-Pt contact. Zero-field splitting and sub-state decay rates of the lowest triplet

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20(38), 25096–25104.

By: J. Deaton n, A. Chakraborty n, R. Czerwieniec *, H. Yersin * & F. Castellano n 

TL;DR: The temperature dependence (1.7 K < T < 100 K) of emission decay is reported for the first time for a type of di-nuclear Pt complex featuring a metal-metal-to-ligand charge transfer (MMLCT) lowest energy transition that arises from a strong Pt-Pt interaction. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Web Of Science, ORCID, NC State University Libraries
Added: November 26, 2018

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