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Results: 3

Michael Jirasek, Abhishek Sharma, Jessica R. Bame, S. HessamM. Mehr, Nicola Bell, Stuart M. Marshall, Cole Mathis, Alasdair MacLeod, Geoffrey J. T. Cooper, Marcel Swart, Rosa Mollfulleda, Leroy Cronin
Investigating and Quantifying Molecular Complexity Using Assembly Theory and Spectroscopy
ACS Cent. Sci., 2024, [], ASAP-
DOI: 10.1021/acscentsci.4c00120
Keywords: Computational chemistry, Joint Exp-Comp, Predictive Chemistry, Spectroscopy

Tong Wu, Ankita Puri, YiLin Qiu, Daniel Ye, Rajdeep Sarma, Yiwen Wang, Tomasz Kowalewski, MaximeA. Siegler, Marcel Swart, Isaac Garcia-Bosch
Tuning the Thermochemistry and Reactivity of a Series of Cu-Based 4H+ /4e– Electron-Coupled-Proton Buffers
Inorg. Chem., 2024, [], ASAP-
DOI: 10.1021/acs.inorgchem.4c00835
Keywords: Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Spectroscopy

Bittu Chandra, Faiza Ahsan, Yuan Sheng, Marcel Swart, Lawrence Que
A tale of two topological isomers: Uptuning [FeIV (O)(Me4 cyclam)]2+ for olefin epoxidation
Proc. Natl. Acad. Sci. U.S.A., 2024, 121, ASAP-
DOI: 10.1073/pnas.2319799121
Keywords: High-valent metal complexes, Homogeneous catalysis, Joint Exp-Comp, Oxidation, Reaction mechanisms

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