Mathew D Halls

13PUBLICATIONS
38CO-AUTHORS
Deep learningTransition metal chemistryOrganometallic chemistryProgramming languagesPolymers and plastics
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Publications (13)

|Jun 16, 2026
Digital discovery of large-scale optoelectronic materials <i>via</i> MPNICE machine-learning force fields.

|Oct 13, 2025
Finding the temperature window for atomic layer deposition of ruthenium metal <i>via</i> efficient phonon calculations.

Alexandr Fonari, Simon D Elliott, Casey N Brock

|Aug 30, 2024
Enantioselective Transfer Hydrogenation of α-Methoxyimino-β-keto Esters.

Prabhakara R Tharra, Jiří Švejkar, Abhijeet S Jadhav

|Aug 02, 2024
Quantum chemical package Jaguar: A survey of recent developments and unique features.

Yixiang Cao, Ty Balduf, Michael D Beachy

|Jun 07, 2024
Nanoscale Simulation of Plastic Contaminants Migration in Packaging Materials and Potential Leaching into Model Food Fluids.

Paulo G M Mileo, Caroline M Krauter, Jeffrey M Sanders

|Feb 22, 2024
Highly efficient implementation of analytic nonadiabatic derivative couplings within the pseudospectral method.

Yixiang Cao, Mathew D Halls, Richard A Friesner

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Frequent Collaborators

4 joint publications

Jeffrey M Sanders

3 joint publications

Paulo G M Mileo

3 joint publications

Richard A Friesner

2 joint publications

Yixiang Cao