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Chemical Engineering and Industrial Chemistry

N2O selectivity in industrial NH3 oxidation on Pt-gauze is determined by interaction of local flow and surface chemistry: A simulation study using mechanistic kinetics

Michael Haas, Teng-Wang Nien, Anton Fadic, Joe P. Mmbaga, Markus Klingenberger, Dirk Born, Bastian J. M. Etzold, Robert Hayes, Martin Votsmeier

Theoretical and Computational Chemistry

Benchmarking Refined and Unrefined AlphaFold2 Structures for Hit Discovery

Yuqi Zhang, Marton Vass, Da Shi, Esam Abualrous, Jenny Chambers, Nikita Chopra, Chris Higgs, Koushik Kasavajhala, Hubert Li, Prajwal Nandekar, Hideyuki Sato, Edward Miller, Matt Repasky, Steven Jerome

Critical role of water on the synthesis and gelling of gamma-In2S3 nanoribbons with giant aspect ratio

Lilian Guillemeney, Laurent Lermusiaux, Patrick Davidson, Austin Hubley, Stefano Pierini, Debora Pierucci, Gilles Patriarche, Bruno Canut, Emmanuel Lhuillier, Benoit Mahler, Benjamin ABECASSIS

Chemical Engineering and Industrial Chemistry

Techno-economic analysis on recent heterogeneous catalysts for ammonia synthesis

Takaya Ogawa, Masaki Yoshida, Keiichi Ishihara N.

Earth, Space, and Environmental Chemistry

Second-order accurate implicit finite volume method for multidimensional modeling of PFAS transport in unsaturated porous media with variable surface tension

Xiaoxing Li, Yuanyuan Sun, Piotr Szymczak, Rui Wu

Calculation of mass transfer limitations of a gas-phase reaction in an isothermal fixed bed reactor: tutorial and sensitivity analysis

Julieth García-Sánchez, Rodrigo Valderrama-Zapata, Luisa Acevedo-Córdoba, Sergio Rincón-Ortiz, Víctor Baldovino-Medrano

A square nano-array formed by surface aligned self-assembly of a bicontinuous lipid cubic phase

Edward Parsons, Eleonore Mason, Wojciech Góźdź, John Seddon, Nicholas Brooks, Simon Connell, Adam Squires, Arwen Tyler

Materials Science

Biomolecular Condensates Formed by Designer Minimalistic Peptides

Avigail Baruch Leshem, Sian Sloan-Dennison, Tlalit Massarano, Shavit Ben-David, Duncan Graham, Karen Faulds, Hugo Gottlieb, Jordan Chill, Ayala Lampel

Organic Chemistry

Divalent benzimidazolium-based axles for self-reporting pseudorotaxanes

S. Maryamdokht Taimoory, Xiao Yu, N. Kodiah Beyeh, John F. Trant

Theoretical and Computational Chemistry

Conical intersections in solution with polarizable embedding: Integral-exact direct reaction field

Xiao Liu, Alexander Humeniuk, William Glover

Materials Science

Dipole Switching by Intramolecular Electron Transfer in Single-Molecule Magnetic Complex [Mn12O12(O2CR)16(H2O)4]

Dmitry Skachkov, Shuang-Long Liu, Jia Chen, George Christou, Arthur Hebard, Xiao-Guang Zhang, Samuel Trickey, Hai-Ping Cheng

A computational mechanistic study of CH hydroxylation with mononuclear copper-oxygen complexes

Zhenzhuo Lan, Jacob Toney, Shaama Mallikarjun Sharada

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