Works Published in 2021

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Displaying works 101 - 120 of 260 in total

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

2021 journal article

Settling the matter of the role of vibrations in the stability of high-entropy carbides

NATURE COMMUNICATIONS, 12(1).

TL;DR: Computationally integrating disorder parameterization, phonon modeling, and thermodynamic characterization finds that vibrational contributions should not be neglected when precursors or decomposition products have different nearest-neighbor environments from the high-entropy carbide. (via Semantic Scholar)
Source: Web Of Science
Added: October 12, 2021

2021 article

Density Functional Theory Study of Reaction Equilibria in Signal Amplification by Reversible Exchange

Lin, K., TomHon, P., Lehmkuhl, S., Laasner, R., Theis, T., & Blum, V. (2021, October 5). CHEMPHYSCHEM, Vol. 22, pp. 1937–1938.

author keywords: computational chemistry; density functional calculations; hyperpolarization; NMR spectroscopy; reaction mechanisms; parahydrogen
TL;DR: The front cover artwork is provided by the groups of Prof. Thomas Theis and Volker Blum and shows the reaction network of Signal Amplification by Reversible Exchange, elucidated by density functional theory (DFT). (via Semantic Scholar)
Sources: ORCID, Web Of Science, NC State University Libraries
Added: October 10, 2021

2021 journal article

Front Cover: Density Functional Theory Study of Reaction Equilibria in Signal Amplification by Reversible Exchange (ChemPhysChem 19/2021)

ChemPhysChem.

Source: ORCID
Added: October 10, 2021

2021 journal article

Synthesis of AD-Dihydrodipyrrins Equipped with Latent Substituents of Native Chlorophylls and Bacteriochlorophylls

JOURNAL OF ORGANIC CHEMISTRY, 86(17), 11794–11811.

By: P. Wang n & J. Lindsey n

MeSH headings : Bacteriochlorophylls; Porphyrins
TL;DR: The analogous β-position of a lactone-pyrrole intermediate on the path to the dihydrodipyrrin also was successfully brominated, opening opportunities for late-stage diversification in the synthesis of (bacterio)chlorophylls. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Web Of Science, NC State University Libraries, ORCID
Added: October 4, 2021

2021 article

Halogenation affects driving forces, reorganization energies and "rocking" motions in strained [Fe(tpy)(2)](2+) complexes

Kwon, H.-Y., Ashley, D. C., & Jakubikova, E. (2021, September 10). DALTON TRANSACTIONS, Vol. 9.

By: H. Kwon n, D. Ashley n & E. Jakubikova n

TL;DR: It was found that halogenation has a clear and predictable impact on ligand rocking and spin-state energetics, and quantified trends in reorganization energy and also driving force for various spin- state changes and used them to interpret the experimentally measured excited-state lifetimes. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: October 4, 2021

2021 article

Background-Free Proton NMR Spectroscopy with Radiofrequency Amplification by Stimulated Emission Radiation

Joalland, B., Theis, T., Appelt, S., & Chekmenev, E. Y. (2021, October 1). ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, Vol. 10.

author keywords: hyperpolarization; NMR spectroscopy; parahydrogen; RASER
MeSH headings : Body Fluids / chemistry; Contrast Media / analysis; Humans; Magnetic Fields; Proton Magnetic Resonance Spectroscopy
TL;DR: Completely background-free proton detection of hyperpolarized contrast agents in biological media paves the way to new applications in the areas of high-resolution NMR spectroscopy and in vivo spectroscopic and imaging. (via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation (OpenAlex)
Sources: ORCID, Web Of Science, NC State University Libraries
Added: October 2, 2021

2021 journal article

Background‐Free Proton NMR Spectroscopy with Radiofrequency Amplification by Stimulated Emission Radiation

Angewandte Chemie, 9.

UN Sustainable Development Goal Categories
6. Clean Water and Sanitation (OpenAlex)
Source: ORCID
Added: October 2, 2021

2021 journal article

Excited-State Bond Contraction and Charge Migration in a Platinum Dimer Complex Characterized by X-ray and Optical Transient Absorption Spectroscopy

JOURNAL OF PHYSICAL CHEMISTRY A, 125(40), 8891–8898.

TL;DR: Electronic and nuclear structural dynamics studies of two photoexcited pyrazolate-bridged Pt(II) dimers observe photoinduced electron transfer in 2 featuring a covalently linked NDI acceptor on the ppy ligand, demonstrating how the excited states of these complexes are determined by the overlap of the Pt (dz2) orbitals. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: ORCID, Web Of Science, NC State University Libraries
Added: October 2, 2021

2021 journal article

Magnetic Exchange Coupling through the Nonalternant Cyclopentadienyl pi-System of Ferrocene

ORGANIC LETTERS, 23(21), 8235–8239.

TL;DR: This work presents magnetic exchange coupling in two semiquinone-based biradicals: 1,3-SQ2Fc has two semquinone radicals attached to the one- and three-positions of the same cyclopentadienyl ligand (a nonalternant π-system) of ferrocene. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: ORCID, Web Of Science, NC State University Libraries
Added: September 30, 2021

2021 journal article

Efficient Approximation of Potential Energy Surfaces with Mixed-Basis Interpolation

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17(9), 5673–5683.

TL;DR: This method is the only known interpolative method that appropriately conserves total energy in systems with both periodic and nonperiodic reaction coordinates and is applied to MD simulations of possible isomerization pathways of azomethane between cis and trans conformers. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: September 27, 2021

2021 journal article

Electronic Structure and Excited-State Dynamics of Rylene-Tetrapyrrole Panchromatic Absorbers

JOURNAL OF PHYSICAL CHEMISTRY A, 125(36), 7900–7919.

TL;DR: Characterization of the spectra, excited-state properties (lifetime, yields, and rate constants of decay pathways, and molecular-orbital characteristics reveals unexpected subtleties), which highlight design constraints for auxiliary pigments with tetrapyrroles to achieve panchromatic absorption with retention of viable excited- state properties. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: September 27, 2021

2021 review

Protein engineering for natural product biosynthesis and synthetic biology applications

[Review of ]. PROTEIN ENGINEERING DESIGN & SELECTION, 34.

By: M. Calzini n, A. Malico n, M. Mitchler n & G. Williams n

author keywords: biosynthesis; natural products; peptides; polyketides; synthetic biology; terpenes
MeSH headings : Biocatalysis; Biological Products; Peptides / metabolism; Protein Engineering; Synthetic Biology
TL;DR: This work details the most recent advances, focusing on polyketides, non-ribosomal peptides and isoprenoids, including their native biosynthetic logic to provide clarity for future applications of these technologies for natural product synthetic biology. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Web Of Science, NC State University Libraries
Added: September 27, 2021

2021 article

Density Functional Theory Study of Reaction Equilibria in Signal Amplification by Reversible Exchange

Lin, K., TomHon, P., Lehmkuhl, S., Laasner, R., Theis, T., & Blum, V. (2021, September 22). CHEMPHYSCHEM, Vol. 9.

author keywords: computational chemistry; density functional calculations; hyperpolarization; NMR spectroscopy; reaction mechanisms; parahydrogen
MeSH headings : Density Functional Theory; Hydrogen / chemistry; Methanol / chemistry; Pyridines / chemistry; Surface Properties
TL;DR: An in-depth theoretical analysis of key chemical equilibria in Signal Amplification by Reversible Exchange (SABRE), employing density functional theory calculations to characterize the likely reaction network, shows that a methanol-containing intermediate is plausible as a transient species in the process. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Sources: ORCID, Web Of Science, NC State University Libraries
Added: September 23, 2021

2021 journal article

Development of Genetically Encoded Biosensors for Reporting the Methyltransferase-Dependent Biosynthesis of Semisynthetic Macrolide Antibiotics

ACS SYNTHETIC BIOLOGY, 10(10), 2520–2531.

By: Y. Li n, M. Reed*, H. Wright*, T. Cropp* & G. Williams n

author keywords: macrolide; polyketide; biosensor; transcription factor; synthetic biology
MeSH headings : Anti-Bacterial Agents / biosynthesis; Anti-Bacterial Agents / chemistry; Biosensing Techniques / methods; Macrolides / chemistry; Macrolides / metabolism; Methyltransferases / metabolism; Molecular Structure; Mutagenesis
TL;DR: It is shown that the effector specificity of the biosensor protein, MphR, can be evolved to selectively recognize clarithromycin and therefore report on the production of this molecule in vivo. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: ORCID, Web Of Science, NC State University Libraries
Added: September 22, 2021

2021 article

A perspective on the redox properties of tetrapyrrole macrocycles

Diers, J. R., Kirmaier, C., Taniguchi, M., Lindsey, J. S., Bocian, D. F., & Holten, D. (2021, September 7). PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 9.

MeSH headings : Bacteriochlorophylls / chemistry; Chlorophyll / chemistry; Density Functional Theory; Electrons; Oxidation-Reduction; Porphyrins / chemistry; Quantum Theory; Tetrapyrroles / chemistry
TL;DR: From a fundamental framework concerning tetrapyrrole electronic properties, it must be recognized that structural/electronic alterations affect the four frontier molecular orbitals unequally and in many cases the LUMO+1, and not the LumO, may track the HOMO in energy. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Web Of Science, NC State University Libraries, ORCID
Added: September 20, 2021

2021 article

Are all charge-transfer parameters created equally? A study of functional dependence and excited-state charge-transfer quantification across two dye families

Marshburn, R. D., Ashley, D. C., Curtin, G. M., Sultana, N., Liu, C., Vinueza, N. R., … Jakubikova, E. (2021, August 30). PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 8.

By: R. Marshburn n, D. Ashley*, G. Curtin n, N. Sultana n, C. Liu n, N. Vinueza n, E. Ison n, E. Jakubikova n

TL;DR: A combined experimental and computational study of the excited-state electronic structure of twenty organic dyes obtained from the Max Weaver Dye Library at NCSU found that hybrid functionals with modest amounts of included Hartree-Fock exchange are the most effective at matching the experimentally determined λmax. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Web Of Science, NC State University Libraries
Added: September 20, 2021

2021 journal article

Linear Hydrocarbon Chain Growth from a Molecular Diruthenium Carbide Platform

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143(39), 16105–16112.

By: J. Ohata*, A. Teramoto*, H. Fujita*, S. Takemoto* & H. Matsuzaka*

UN Sustainable Development Goal Categories
Sources: ORCID, Web Of Science, NC State University Libraries
Added: September 16, 2021

2021 journal article

High efficiency deep red to yellow photochemical upconversion under solar irradiance

Energy & Environmental Science.

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: ORCID
Added: September 16, 2021

2021 article

Site-Specific DNA Functionalization through the Tetrazene-Forming Reaction in Ionic Liquids

Ishizawa, S., Tumurkhuu, M., Gross, E., & Ohata, J. (2021, September 13). (Vol. 9). Vol. 9.

Source: ORCID
Added: September 14, 2021

2021 journal article

Tribotronic control and cyclic voltammetry of platinum interfaces with metal oxide nanofluids

APPLIED SURFACE SCIENCE, 566.

By: C. Seed n, B. Acharya n, V. Perelygin n, A. Smirnov n & J. Krim n

author keywords: Tribotronics; Energy storage; Nanoparticles; TiO2; Al2O3; Energy efficiency
UN Sustainable Development Goal Categories
Sources: Web Of Science, NC State University Libraries
Added: September 13, 2021

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