Search

Earth, Space, and Environmental Chemistry

Working Paper

Computational and Experimental Design of Quinones for Electrochemical CO2 Capture and Concentration

Alessandra Zito, Daniel Bim, Santiago Vargas, Anastassia Alexandrova, Jenny Yang

Version 1 posted 10 June 2022

656

Downloads

Materials Science

Working Paper

Assessing ternary materials for fluoride-ion batteries

Don McTaggart, Jack Sundberg, Lauren McRae, Scott Warren

Version 1 posted 10 October 2022

255

Downloads

Catalysis

Review

Ensemble representation of catalytic interfaces: soloists, orchestras, and everything in-between

Robert H. Lavroff, Harry W.T. Morgan, Zisheng Zhang, Patricia Poths, Anastassia N. Alexandrova

Version 1 posted 11 March 2022

210

Downloads

Polymer Science

Working Paper

Carboxylic Acid-Catalyzed Controlled Ring-Opening Polymerization of Sarcosine N-Carboxyanhydride: Fast Kinetics, Ultra-High Molecular Weight, and Mechanistic Insights

Shuo Wang, Ming-Yuan Lu, Si-Kang Wan, Chun-Yan Lyu, Zi-You Tian, Kai Liu, Hua Lu

Version 1 posted 05 October 2023

567

Downloads

1

Citations

Nanoscience

Working Paper

Sedimentation of colloidal nanoparticles in fluids: efficient and robust numerical evaluation of analytic solutions of the Mason-Weaver equation

Lancelot Barthe, Martinus H. V. Werts

Version 1 posted 19 December 2022

187

Downloads

Theoretical and Computational Chemistry

Working Paper

Mechanistic insights into the origins of selectivity in a Cu-catalyzed C–H amidation reaction

Alistair J. Sterling, Nicodemo R. Ciccia, Yifan Guo, John F. Hartwig, Martin Head-Gordon

Version 1 posted 08 December 2023

765

Downloads

Inorganic Chemistry

Working Paper

Radium Revisited: Revitalization of the Coordination Chemistry of Nature’s Largest 2+ Cation

Zhuanling Bai, Jacob Brannon, Cristian Celis-Barros, Nicholas Beck, Joseph Sperling, Brian Rotermund, Daniela Martinez, Hannah Wineinger, Thomas Albrecht-Schönzart

Version 1 posted 12 April 2023

280

Downloads

Catalysis

Working Paper

Hydroboration of Nitriles and N-Heteroarenes by Cooperative Iron Catalysis: A Kinetic and Mechanistic Study

Laura Grose, Yi Zhang, Samuel Oultram, Ryan Schwamm, Sam de Visser, Darren Willcox

Version 1 posted 06 December 2024

178

Downloads

Refine Search

8 results in computation in Keywords: computation

Computational and Experimental Design of Quinones for Electrochemical CO2 Capture and Concentration

Assessing ternary materials for fluoride-ion batteries

Ensemble representation of catalytic interfaces: soloists, orchestras, and everything in-between

Carboxylic Acid-Catalyzed Controlled Ring-Opening Polymerization of Sarcosine N-Carboxyanhydride: Fast Kinetics, Ultra-High Molecular Weight, and Mechanistic Insights

Sedimentation of colloidal nanoparticles in fluids: efficient and robust numerical evaluation of analytic solutions of the Mason-Weaver equation

Mechanistic insights into the origins of selectivity in a Cu-catalyzed C–H amidation reaction

Radium Revisited: Revitalization of the Coordination Chemistry of Nature’s Largest 2+ Cation

Hydroboration of Nitriles and N-Heteroarenes by Cooperative Iron Catalysis: A Kinetic and Mechanistic Study

8 results in Keywords: computation