Zobrazeno 1 - 10
of 110
pro vyhledávání: '"Nathan J DeYonker"'
Autor:
Marco Fioroni, Nathan J. DeYonker
Publikováno v:
Frontiers in Chemistry, Vol 8 (2021)
Heterogeneous phase astrochemistry plays an important role in the synthesis of complex organic matter (COM) as found on comets and rocky body surfaces like asteroids, planetoids, moons and planets. The proposed catalytic model is based on two assumpt
Externí odkaz:
https://doaj.org/article/ad03dfaf59514a8e9c8e7928f96d5e9c
Autor:
Thomas J. Summers, Hrishikesh Tupkar, Tyler M. Ozvat, Zoë Tregillus, Kenneth A. Miller, Nathan J. DeYonker
Publikováno v:
Symmetry, Vol 13, Iss 11, p 2127 (2021)
The restricted rotation of chemical bonds may lead to the formation of stable, conformationally chiral molecules. While the asymmetry in chiral molecules is generally observed in the presence of one or more stereocenters, asymmetry exhibited by confo
Externí odkaz:
https://doaj.org/article/ed1c3dfcaf4d4f67872771aa4e5c9164
Autor:
Marco Fioroni, Nathan J DeYonker
Publikováno v:
Monthly Notices of the Royal Astronomical Society. 512:1629-1638
In this work, by means of quantum chemistry (Density Functional Theory (DFT), PW6B95/def2-TZVPP; DLPNO-CCSD(T)/CBS), HCN polymerization [(HCN)1 − 4] initiated and catalysed by a siloxyl radical (Si-O•) on a model silica surface is analysed. Linea
Autor:
Marco Fioroni, Nathan J. DeYonker
Publikováno v:
Chemical Communications. 58:11579-11582
By means of quantum chemistry (PBE0/def2-TZVPP; DLPNO-CCSD(T)/cc-pVTZ) and small, but reliable models of Polyhedral Oligomeric Silsesquioxanes (POSS), an array of astrochemically-relevant catalysis products, related to prebiotic and origin of life ch
Autor:
Diem-Trang Pham, Qianyi Cheng, Thomas J. Summers, Nathan J. DeYonker, Dudley K. Kelso, Manuel A. Palma, Charles Edwin Webster
Publikováno v:
Biophys J
To accurately simulate the inner workings of an enzyme active site with quantum mechanics (QM), not only must the reactive species be included in the model but also important surrounding residues, solvent, or coenzymes involved in crafting the microe
Publikováno v:
The journal of physical chemistry. A. 126(26)
Magnesium tricarbide isomers are studied herein with coupled cluster theory and multireference configuration interaction to support their possible detection in astrochemical environments such as the circumstellar envelope surrounding the star IRC +10
Autor:
Thomas J. Summers, Reza Hemmati, Justin E. Miller, Donatus A. Agbaglo, Qianyi Cheng, Nathan J. DeYonker
Publikováno v:
The Journal of Chemical Physics. 158:065101
Designing realistic quantum mechanical (QM) models of enzymes is dependent on reliably discerning and modeling residues, solvents, and cofactors important in crafting the active site microenvironment. Interatomic van der Waals contacts have previousl
Autor:
Thomas J Summers, Nathan J DeYonker
Publikováno v:
Electronic Structure. 5:014002
Human carbonic anhydrase (CA) metalloenzymes utilize a Zn2+-containing active site to catalyze the interconversion of carbon dioxide to bicarbonate. The Zn2+ ion may be replaced with other divalent transition metals, though the catalytic efficiency o
Publikováno v:
Monthly Notices of the Royal Astronomical Society. 498:5417-5423
Despite its likely importance in astrochemistry, pure rotational spectra are not observable for gas-phase N2 since this molecule has no permanent dipole moment. Complexation of monomeric N2 with a cationic metal (MN2+) may be kinetically and thermody
Autor:
Hrishikesh Tupkar, Timothy W. Yokley, Nathan J. DeYonker, Nathan D. Schley, Timothy P. Brewster
Publikováno v:
European Journal of Inorganic Chemistry. 2020:2958-2967
A set of novel, easily synthesized aluminum complexes, Al[κ2-N,N-2-(methylamino)pyridine]2R (R = Et, iBu) are reported. When subjected to 1 atm of CO2 pressure, each hemilabile pyridine arm dissociates and facilitates cooperative activation of the C