Publications by authors named "Mathew D Halls"

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Finding the temperature window for atomic layer deposition of ruthenium metal efficient phonon calculations.
Alexandr Fonari, Simon D Elliott, Casey N Brock, Yan Li, Jacob Gavartin, Mathew D Halls

Phys Chem Chem Phys· November 2025

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Enantioselective Transfer Hydrogenation of α-Methoxyimino-β-keto Esters.
Prabhakara R Tharra, Jiří Švejkar, Abhijeet S Jadhav, Marek Nečas, Pavel A Dub, Mathew D Halls

J Org Chem· September 2024

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Quantum chemical package Jaguar: A survey of recent developments and unique features.
Yixiang Cao, Ty Balduf, Michael D Beachy, M Chandler Bennett, Art D Bochevarov, Mathew D Halls

J Chem Phys· August 2024

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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, Benjamin J Coscia, Andrea R Browning, Mathew D Halls

Langmuir· June 2024

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Advancing material property prediction: using physics-informed machine learning models for viscosity.
Alex K Chew, Matthew Sender, Zachary Kaplan, Anand Chandrasekaran, Jackson Chief Elk, Mathew D Halls

J Cheminform· March 2024

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Highly efficient implementation of analytic nonadiabatic derivative couplings within the pseudospectral method.
Yixiang Cao, Mathew D Halls, Richard A Friesner

J Chem Phys· February 2024

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Molecular-Scale Exploration of Mechanical Properties and Interactions of Poly(lactic acid) with Cellulose and Chitin.
Paulo G M Mileo, Caroline M Krauter, Jeffrey M Sanders, Andrea R Browning, Mathew D Halls

ACS Omega· November 2023

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Development of scalable and generalizable machine learned force field for polymers.
Shaswat Mohanty, James Stevenson, Andrea R Browning, Leif Jacobson, Karl Leswing, Mathew D Halls

Sci Rep· October 2023

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Exploring the Effects of Wetting and Free Fatty Acid Deposition on an Atomistic Hair Fiber Surface Model Incorporating Keratin-Associated Protein 5-1.
Jeffrey M Sanders, Benjamin J Coscia, Alexandr Fonari, Mayank Misra, Paulo G M Mileo, Mathew D Halls

Langmuir· April 2023

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Shearing friction behaviour of synthetic polymers compared to a functionalized polysaccharide on biomimetic surfaces: models for the prediction of performance of eco-designed formulations.
Benjamin J Coscia, John C Shelley, Andrea R Browning, Jeffrey M Sanders, Robin Chaudret, Mathew D Halls

Phys Chem Chem Phys· January 2023

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Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen: Part 2.
Joshua Staker, Kyle Marshall, Karl Leswing, Tim Robertson, Mathew D Halls

J Phys Chem A· September 2022

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High-Dimensional Neural Network Potential for Liquid Electrolyte Simulations.
Steven Dajnowicz, Garvit Agarwal, James M Stevenson, Leif D Jacobson, Farhad Ramezanghorbani, Mathew D Halls

J Phys Chem B· August 2022

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Editorial: Driving Innovation in Organic Optoelectronic Materials With Physics-Based and Machine-Learning Methods.
Paul Winget, Mathew D Halls, Rafael Gómez-Bombarelli, Chihaya Adachi

Front Chem· August 2022

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Organic radical emitters: nature of doublet excitons in emissive layers.
Hadi Abroshan, Paul Winget, H Shaun Kwak, Christopher T Brown, Mathew D Halls

Phys Chem Chem Phys· July 2022

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Design of Organic Electronic Materials With a Goal-Directed Generative Model Powered by Deep Neural Networks and High-Throughput Molecular Simulations.
H Shaun Kwak, Yuling An, David J Giesen, Thomas F Hughes, Christopher T Brown, Mathew D Halls

Front Chem· January 2022

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Active Learning Accelerates Design and Optimization of Hole-Transporting Materials for Organic Electronics.
Hadi Abroshan, H Shaun Kwak, Yuling An, Christopher Brown, Anand Chandrasekaran, Mathew D Halls

Front Chem· January 2022

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Pseudospectral implementations of long-range corrected density functional theory.
Yixiang Cao, Mathew D Halls, Tati Reddy Vadicherla, Richard A Friesner

J Comput Chem· November 2021

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Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen.
Gabriel Marques, Karl Leswing, Tim Robertson, David Giesen, Mathew D Halls

J Phys Chem A· August 2021

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Highly efficient implementation of the analytical gradients of pseudospectral time-dependent density functional theory.
Yixiang Cao, Mathew D Halls, Richard A Friesner

J Chem Phys· July 2021

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Characterizing moisture uptake and plasticization effects of water on amorphous amylose starch models using molecular dynamics methods.
Jeffrey M Sanders, Mayank Misra, Thomas J L Mustard, David J Giesen, Teng Zhang, Mathew D Halls

Carbohydr Polym· January 2021

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Molecular Design Based on Donor-Weak Donor Scaffold for Blue Thermally-Activated Delayed Fluorescence Designed by Combinatorial DFT Calculations.
Youichi Tsuchiya, Keita Tsuji, Ko Inada, Fatima Bencheikh, Yan Geng, Mathew D Halls

Front Chem· May 2020

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Massive Theoretical Screen of Hole Conducting Organic Materials in the Heteroacene Family by Using a Cloud-Computing Environment.
Nobuyuki N Matsuzawa, Hideyuki Arai, Masaru Sasago, Eiji Fujii, Alexander Goldberg, Mathew D Halls

J Phys Chem A· March 2020

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Automated Transition State Search and Its Application to Diverse Types of Organic Reactions.
Leif D Jacobson, Art D Bochevarov, Mark A Watson, Thomas F Hughes, David Rinaldo, Mathew D Halls

J Chem Theory Comput· November 2017

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Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules.
Yixiang Cao, Thomas Hughes, Dave Giesen, Mathew D Halls, Alexander Goldberg

J Comput Chem· June 2016

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Surface etching, chemical modification and characterization of silicon nitride and silicon oxide--selective functionalization of Si3N4 and SiO2.
Li-Hong Liu, David J Michalak, Tatiana P Chopra, Sidharam P Pujari, Wilfredo Cabrera, Mathew D Halls

J Phys Condens Matter· March 2016

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