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M

Mathew D. Halls

schrodinger inc

36H-index
165Paper Count
6.9KCitation Count
Published Papers 45
Publication Date
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Evidence for multi-Li+ clustering in lithium-ion battery electrolytes
errNature
IF48.5
err2026-10-14
err0
errOAAI
errJames M. Stevenson; Garvit Agarwal; Sibali Debnath; Zachary K. Goldsmith; Monosij Mondal; Asya Svirinovsky-Arbeli; In Won Yeu; Amy S. Metlay; Yongbeom Kwon; Lakshmi Bhai; Rishabh D. Guha; Eric G. Keeler; John L. Weber; Daniel A. Steingart; Lauren E. Marbella; Alexander Urban; Leif D. Jacobson; Mathew D. Halls; Richard A. Friesner
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errSave
Prediction of Glass Transition Temperatures for Organic Electronic Materials
errJournal of Physical Chemistry C
IF3.2
err2026-08-27
err0
PREAI
errHadi Abroshan; Paul Winget; H. Shaun Kwak; David J. Giesen; Andrea Browning; Mathew D. Halls
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errSave
Digital Discovery of Large-Scale Optoelectronic Materials via MPNICE Machine-Learning Force Fields
errphys. chem. chem. phys.
IF0
err2026-05-30
err0
PREAI
errHadi Abroshan; Hyunwook Shaun Kwak; David J. Giesen; John L Weber; Mathew D Halls
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errSave
Multiobjective Design of Electrolyte Solvents via Physics-Based Modeling and Reinforcement Learning
errACS Applied Engineering Materials
IF3.5
err2026-05-22
err0
PREAI
errAfzal, Mohammad Atif Faiz; Coscia, Benjamin J.; Browning, Andrea R.; Goldberg, Alexander; Halls, Mathew D.; Leswing, Karl; Morisato, Tsuguo; Maeshima, Hiroyuki; Hayashi, Keisuke; Ando, Tatsuhito; Matsuzawa, Nobuyuki N.
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errSave
High-Throughput Molecular Dynamics Simulations and Validation of Thermophysical Properties of Polymers for Various Applications (vol 3, pg 620, 2021)
errACS APPLIED POLYMER MATERIALS
IF4.7
err2025-12-01
err0
PREAI
errAfzal, Mohammad Atif Faiz; Browning, Andrea R.; Goldberg, Alexander; Halls, Mathew D.; Gavartin, Jacob L.; Morisato, Tsuguo; Hughes, Thomas F.; Giesen, David J.; Goose, Joseph E.
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Insights into electrolyte reactivity at the Li metal surface from density functional theory
errComputational Materials Science
IF3.3
err2025-10-22
err0
PREAI
errGarvit Agarwal; Casey N. Brock; Rishabh D. Guha; Karun K. Rao; James M. Stevenson; Subodh C. Tiwari; Alexandr Fonari; Leif D. Jacobson; H. Shaun Kwak; Mathew D. Halls
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errSave
Finding the temperature window for atomic layer deposition of ruthenium metal via efficient phonon calculations
errPhys. Chem. Chem. Phys.
IF0
err2025-10-14
err0
PREAI
errAlexandr Fonari; Simon D. Elliott; Casey N. Brock; Yan Li; Jacob Gavartin; Mathew D. Halls
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errSave
Leveraging high-throughput molecular simulations and machine learning for the design of chemical mixtures
errNPJ COMPUTATIONAL MATERIALS
IF11.9
err2025-03-17
err0
errOAAI
errChew, Alex K.; Afzal, Mohammad Atif Faiz; Kaplan, Zachary; Collins, Eric M.; Gattani, Suraj; Misra, Mayank; Chandrasekaran, Anand; Leswing, Karl; Halls, Mathew D.
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errSave
Exploring Molecules with Low Viscosity: Using Physics-Based Simulations and De Novo Design by Applying Reinforcement Learning
errCHEMISTRY OF MATERIALS
IF7
err2024-11-19
err0
PREAI
errMatsuzawa, Nobuyuki N.; Maeshima, Hiroyuki; Hayashi, Keisuke; Ando, Tatsuhito; Afzal, Mohammad Atif Faiz; Marshall, Kyle; Coscia, Benjamin J.; Browning, Andrea R.; Goldberg, Alexander; Halls, Mathew D.; Leswing, Karl; Misra, Mayank; Ramezanghorbani, Farhad; Morisato, Tsuguo
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errSave
Machine learning-based design of pincer catalysts for polymerization reaction
errJOURNAL OF CATALYSIS
IF6.5
err2024-11-01
err0
PREAI
errDinda, Shrabani; Bhola, Tanvi; Pant, Suyash; Chandrasekaran, Anand; Chew, Alex K.; Halls, Mathew D.; Sastry, Madhavi
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errSave
Enantioselective Transfer Hydrogenation of α-Methoxyimino-β-keto Esters
errJOURNAL OF ORGANIC CHEMISTRY
IF3.6
err2024-08-30
err2
errOAAI
errTharra, Prabhakara R.; Svejkar, Jiri; Jadhav, Abhijeet S.; Necas, Marek; Dub, Pavel A.; Halls, Mathew D.; Svenda, Jakub
errShare
errSave
Quantum chemical package Jaguar: A survey of recent developments and unique features
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-08-02
err3
PREAI
errCao, Yixiang; Balduf, Ty; Beachy, Michael D.; Bennett, M. Chandler; Bochevarov, Art D.; Chien, Alan; Dub, Pavel A.; Dyall, Kenneth G.; Furness, James W.; Halls, Mathew D.; Hughes, Thomas F.; Jacobson, Leif D.; Kwak, H. Shaun; Levine, Daniel S.; Mainz, Daniel T.; Moore III, Kevin B.; Svensson, Mats; Videla, Pablo E.; Watson, Mark A.; Friesner, Richard A.
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errSave
Nanoscale Simulation of Plastic Contaminants Migration in Packaging Materials and Potential Leaching into Model Food Fluids
errLANGMUIR
IF3.9
err2024-06-07
err3
PREAI
errMileo, Paulo G. M.; Krauter, Caroline M.; Sanders, Jeffrey M.; Coscia, Benjamin J.; Browning, Andrea R.; Halls, Mathew D.
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errSave
Advancing material property prediction: using physics-informed machine learning models for viscosity
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2024-03-14
err4
errOAAI
errChew, Alex K.; Sender, Matthew; Kaplan, Zachary; Chandrasekaran, Anand; Chief Elk, Jackson; Browning, Andrea R.; Kwak, H. Shaun; Halls, Mathew D.; Afzal, Mohammad Atif Faiz
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errSave
Highly efficient implementation of analytic nonadiabatic derivative couplings within the pseudospectral method
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-02-22
err1
PREAI
errCao, Yixiang; Halls, Mathew D.; Friesner, Richard A.
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errSave
Physics-based molecular modeling of biosurfactants
errCURRENT OPINION IN COLLOID & INTERFACE SCIENCE
IF7
err2023-12-01
err1
PREAI
errCoscia, Benjamin J.; Browning, Andrea R.; Sanders, Jeffrey M.; Halls, Mathew D.
errShare
errSave
Molecular-Scale Exploration of Mechanical Properties and Interactions of Poly(lactic acid) with Cellulose and Chitin
errACS OMEGA
IF4.3
err2023-10-31
err4
errOAAI
errMileo, Paulo G. M.; Krauter, Caroline M.; Sanders, Jeffrey M.; Browning, Andrea R.; Halls, Mathew D.
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errSave
Development of scalable and generalizable machine learned force field for polymers
errSCIENTIFIC REPORTS
IF3.9
err2023-10-11
err12
errOAAI
errMohanty, Shaswat; Stevenson, James; Browning, Andrea R.; Jacobson, Leif; Leswing, Karl; Halls, Mathew D.; Afzal, Mohammad Atif Faiz
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errSave
High-Throughput Screening of Hole Transport Materials for Quantum Dot Light-Emitting Diodes
errCHEMISTRY OF MATERIALS
IF7
err2023-06-27
err7
PREAI
errAbroshan, Hadi; Kwak, H. Shaun; Chandrasekaran, Anand; Chew, Alex K.; Fonari, Alexandr; Halls, Mathew D.
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errSave
Exploring the Effects of Wetting and Free Fatty Acid Deposition on an Atomistic Hair Fiber Surface Model Incorporating Keratin-Associated Protein 5-1
errLANGMUIR
IF3.9
err2023-04-04
err3
PREAI
errSanders, Jeffrey M.; Coscia, Benjamin J.; Fonari, Alexandr; Misra, Mayank; Mileo, Paulo G. M.; Giesen, David J.; Browning, Andrea R.; Halls, Mathew D.
errShare
errSave

Research Directions

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Co-authors
Cooperation Journals
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Chihaya Adachi
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R
Richard A. Friesner
H-index: 107 · Papers: 486
Y
Yves J. Chabal
H-index: 101 · Papers: 631
R
Roy G. Gordon
H-index: 99 · Papers: 630
K
Kyeongjae Cho
H-index: 87 · Papers: 574
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