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4 results in Keywords: quantum Mechanical Calculations

Biological and Medicinal Chemistry

Improvement of Inhibitors of the Macrophage Infectivity Potentiator Protein from Trypanosoma cruzi, Burkholderia pseudomallei, and Legionella pneumophila – a Comparison

Theresa Lohr, Carina Herbst, Nicole Bzdyl, Christopher Jenkins, Nicolas Scheuplein, Wisely Oki Sugiarto, Jacob Whittaker, Albert Guskov, Isobel Norville, Ute Hellmich, Felix Hausch, Mitali Sakar-Tyson, Christoph Sotriffer, Ulrike Holzgrabe

Version 1 posted 27 May 2024

160

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Organic Chemistry

Multiconfigurational Dynamics Explain Photochemical Reactivity and Torquoselectivity Towards Fluorinated Polyacetylenes

Jordan Cox, Steven Lopez

Version 2 posted 01 June 2020

617

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Physical Chemistry

A Theoretical Stereoselectivity Model of Photochemical Denitrogenations of Diazoalkanes Towards Strained 1,3-Dihalogenated Bicyclobutanes

Jingbai Li, Rachel Stein, Steven Lopez

Version 1 posted 03 December 2020

397

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Theoretical and Computational Chemistry

Understanding the origin of stereoselectivity in the photochemical denitrogenation of 2,3-diazabicyclo[2.2.1]heptene and its derivatives with non-adiabatic molecular dynamics

Leticia Adao Gomes, Steven Lopez

Version 1 posted 06 May 2025

139

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