Improved Predictive Tools for Structural Properties of Metal–Organic Frameworks

by Indrani Choudhuri, Donald G. Truhlar
Published 2020-03-01

Multiconfiguration Pair-Density Functional Theory for Transition Metal Silicide Bond Dissociation Energies, Bond Lengths, and State Orderings

by Meagan S. Oakley, Laura Gagliardi, Donald G. Truhlar
Published 2021-05-01

Rapid unimolecular reaction of stabilized Criegee intermediates and implications for atmospheric chemistry

by Bo Long, Junwei Lucas Bao, Donald G. Truhlar
Published 2019-05-01

Kinetics of the Toluene Reaction with OH Radical

by Rui Ming Zhang, Donald G. Truhlar, Xuefei Xu
Published 2019-01-01

Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms

by Xin-Ping Wu, Laura Gagliardi, Donald G. Truhlar
Published 2018-05-01

Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis

by Varinia Bernales, Manuel A. Ortuño, Donald G. Truhlar, Christopher J. Cramer, Laura Gagliardi
Published 2017-12-01

An Ancient Fingerprint Indicates the Common Ancestry of Rossmann-Fold Enzymes Utilizing Different Ribose-Based Cofactors.

by Paola Laurino, Ágnes Tóth-Petróczy, Rubén Meana-Pañeda, Wei Lin, Donald G Truhlar, Dan S Tawfik
Published 2016-03-01

Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO2 to methanol

by Yifeng Zhu, Jian Zheng, Jingyun Ye, Yanran Cui, Katherine Koh, Libor Kovarik, Donald M. Camaioni, John L. Fulton, Donald G. Truhlar, Matthew Neurock, Christopher J. Cramer, Oliver Y. Gutiérrez, Johannes A. Lercher
Published 2020-11-01

Fluorine-free water-in-ionomer electrolytes for sustainable lithium-ion batteries

by Xin He, Bo Yan, Xin Zhang, Zigeng Liu, Dominic Bresser, Jun Wang, Rui Wang, Xia Cao, Yixi Su, Hao Jia, Clare P. Grey, Henrich Frielinghaus, Donald G. Truhlar, Martin Winter, Jie Li, Elie Paillard
Published 2018-12-01