Results 71 to 80 of about 1,357,733 (304)

High-fidelity Reaction Kinetic Modeling of Hot-Jupiter Atmospheres Incorporating Thermal and UV Photochemistry Enhanced by Metastable CO(a3Π)

The Astrophysical Journal, 2023
A detailed modeling of simultaneous UV-photochemical and thermochemical processes in exoplanet atmosphere-like conditions is essential for the analysis and interpretation of a vast amount of current and future spectral data from exoplanets.
Jeehyun Yang, Murthy S. Gudipati, Bryana L. Henderson, Benjamin Fleury   +3 more
doaj   +1 more source

Nature Chemistry improves publishing chemistry: a detailed analysis

, 2009
Nature Chemistry just released the first issue with a few free papers, like Asymmetric total syntheses of (+)- and (-)-versicolamide B and biosynthetic implications by Miller et al. (DOI:10.1038/nchem.110).
openaire   +1 more source

Structural insights into an engineered feruloyl esterase with improved MHET degrading properties

FEBS Letters, EarlyView.
A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa, Konstantinos Makryniotis, Theofani‐Iosifina Sousani, Evangelos Topakas, Vangelis Daskalakis, Maria Dimarogona   +5 more
wiley   +1 more source

A latent variable framework for handling detailed chemistry in reacting flows

Applications in Energy and Combustion Science
Combustion involves multiple scales and intricate physical processes that make its simulation extremely demanding in terms of computational resources. To overcome this challenge, reduced-order models are essential for improving our understanding of the ...
Eva Muñoz, Mohammad Rafi Malik, Alberto Cuoci, Hong G. Im, Alessandro Parente   +4 more
doaj   +1 more source

Spin-orbit excitation energies, anisotropic exchange, and magnetic phases of honeycomb RuCl3

, 2016
Using quantum chemistry calculations we shed fresh light on the electronic structure and magnetic properties of RuCl3, a proposed realization of the honeycomb Kitaev spin model.
Bogdanov, Nikolay A., Brink, Jeroen van den, Hozoi, Liviu, Katukuri, Vamshi M., Nishimoto, Satoshi, Yadav, Ravi   +5 more
core   +1 more source

A methionine‐lined active site governs carbocation stabilization and product specificity in a bacterial terpene synthase

FEBS Letters, EarlyView.
This study reveals a unique active site enriched in methionine residues and demonstrates that these residues play a critical role by stabilizing carbocation intermediates through novel sulfur–cation interactions. Structure‐guided mutagenesis further revealed variants with significantly altered product profiles, enhancing pseudopterosin formation. These
Marion Ringel, Carl P. O. Helmer, Shani Zev, Ronja Driller, Emily Buhr, Markus Reinbold, Renana Schwartz, Gabriel Foley, Mikael Boden, Daniel Garbe, Gerhard Schenk, Dan Thomas Major, Bernhard Loll, Thomas Brück   +13 more
wiley   +1 more source

Beyond the pseudo-time-dependent approach: chemical models of dense core precursors

, 2010
Context: Chemical models of dense cloud cores often utilize the so-called pseudo-time-dependent approximation, in which the physical conditions are held fixed and uniform as the chemistry occurs.
Bergin, Bergin, Burgh, Chang, Crutcher, Cuppen, Draine, Draine, Draine, E. A. Bergin, E. Herbst, Fournier, Frerking, G. E. Hassel, Garrod, Garrod, Garrod, Gredel, Grim, Hartmann, Hasegawa, Le Petit, Lee, Liszt, Liszt, McKee, Mitchell, Murakawa, Nejad, Nguyen, Nummelin, Ormel, Pineau des Forêts, Rachford, Reach, Roser, Ruffle, Sheffer, Sonnentrucker, Teixeira, Tielens, Whittet, Whittet, Whittet, Whittet, Zucconi, Öberg, Öberg, Öberg   +48 more
core   +1 more source

Observations of nitryl chloride and modeling its source and effect on ozone in the planetary boundary layer of southern China [PDF]

, 2016
Nitryl chloride (ClNO2) plays potentially important roles in atmospheric chemistry, but its abundance and effect are not fully understood due to the small number of ambient observations of ClNO2 to date.
Blake, Donald R, Brown, Steven S, Dube, William P, Li, Qinyi, Louie, Peter KK, Luk, Connie WY, Poon, Steven CN, Tham, Yee Jun, Tsui, Wilson, Wang, Tao, Wang, Zhe, Xue, Likun, Zha, Qiaozhi   +12 more
core   +1 more source

Valosin‐containing protein counteracts ATP‐driven dissolution of FUS condensates through its ATPase activity in vitro

FEBS Letters, EarlyView.
Biomolecular condensates formed by fused in sarcoma (FUS) are dissolved by high ATP concentrations yet persist in cells. Using a reconstituted system, we demonstrate that valosin‐containing protein (VCP), an AAA+ ATPase, counteracts ATP‐driven dissolution of FUS condensates through its D2 ATPase activity.
Hitomi Kimura, Shin‐ichi Tate, Kyota Yasuda   +2 more
wiley   +1 more source

ORCh: A package to reduce and optimize chemical kinetics. Application to tetrafluoromethane oxidation

SoftwareX
ORCh is a set of C++ routines to analyze the response of detailed chemical kinetics and determine the most influential species and elementary reactions for given operating conditions.
Nicolas Jaouen, Huu-Tri Nguyen, Pascale Domingo, Luc Vervisch   +3 more
doaj   +1 more source