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M

Mathew D. Halls

schrodinger inc

36H指数
164论文数
6.9K被引数
收录论文 44
发表时间
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Prediction of Glass Transition Temperatures for Organic Electronic Materials有机电子材料玻璃化转变温度的预测
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
err分享
err收藏
Digital Discovery of Large-Scale Optoelectronic Materials via MPNICE Machine-Learning Force Fields通过MPNICE机器学习力场实现大规模光电子材料的数字发现
errphys. chem. chem. phys.
IF0
err2026-05-30
err0
PREAI
errHadi Abroshan; Hyunwook Shaun Kwak; David J. Giesen; John L Weber; Mathew D Halls
err分享
err收藏
Multiobjective Design of Electrolyte Solvents via Physics-Based Modeling and Reinforcement Learning基于物理建模和强化学习的电解质溶剂多目标设计
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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High-Throughput Molecular Dynamics Simulations and Validation of Thermophysical Properties of Polymers for Various Applications (vol 3, pg 620, 2021)高通量分子动力学模拟及聚合物热物理性质验证（第3卷，第620页，2021年）
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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err收藏
Insights into electrolyte reactivity at the Li metal surface from density functional theory从密度泛函理论获得的关于电解质在锂金属表面的反应性的见解
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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Finding the temperature window for atomic layer deposition of ruthenium metal via efficient phonon calculations通过高效的声子计算确定钌金属原子层沉积的温度窗口
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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err收藏
Leveraging high-throughput molecular simulations and machine learning for the design of chemical mixtures利用高通量分子模拟和机器学习进行化学混合物设计
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.
err分享
err收藏
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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Machine learning-based design of pincer catalysts for polymerization reaction基于机器学习的聚合反应钳形催化剂设计
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
err分享
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Enantioselective Transfer Hydrogenation of α-Methoxyimino-β-keto EstersΑ-甲氧基亚氨基-β-酮酯的对映选择性转移氢化
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
err分享
err收藏
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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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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Advancing material property prediction: using physics-informed machine learning models for viscosity推进材料特性预测: 使用物理通知的机器学习模型进行粘度
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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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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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.
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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.
err分享
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Development of scalable and generalizable machine learned force field for polymers可扩展和可概括的聚合物机器学习力场的开发
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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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.
err分享
err收藏
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.
err分享
err收藏
High-Dimensional Neural Network Potential for Liquid Electrolyte Simulations用于液体电解质模拟的高维神经网络潜力
errJOURNAL OF PHYSICAL CHEMISTRY B
IF2.9
err2022-08-16
err26
PREAI
errDajnowicz, Steven; Agarwal, Garvit; Stevenson, James M.; Jacobson, Leif D.; Ramezanghorbani, Farhad; Leswing, Karl; Friesner, Richard A.; Halls, Mathew D.; Abel, Robert
err分享
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研究方向

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