Mark E Tuckerman (Mark Tuckerman)

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 35

Top Topics

Reduced Graphene Oxide

Machine Learning

Crystal Structure

Molecular Dynamics

Top Venues

The journal of physical chemistry letters

Journal of chemical theory and computation

Nature communications

The journal of physical chemistry. C, Nanomaterials and interfaces

This page only lists publications with an associated author ORCID identifier.

Publications

Daisuke Kuroshima, Michael Kilgour, Mark E Tuckerman, Jutta Rogal
Machine Learning Classification of Local Environments in Molecular Crystals. Journal of chemical theory and computation 20 (14) (2024)
Tamar Zelovich, Dario R Dekel, Mark E Tuckerman
Electrostatic Potential of Functional Cations as a Predictor of Hydroxide Diffusion Pathways in Nanoconfined Environments of Anion Exchange Membranes. The journal of physical chemistry letters 15 (2) (2024)
Tamar Zelovich, Dario R Dekel, Mark E Tuckerman
Electrostatic Potential of Functional Cations as a Predictor of Hydroxide Diffusion Pathways in Nanoconfined Environments of Anion Exchange Membranes. The journal of physical chemistry letters (2024)
Tamar Zelovich, Dario R Dekel, Mark E Tuckerman
Electrostatic Potential of Functional Cations as a Predictor of Hydroxide Diffusion Pathways in Nanoconfined Environments of Anion Exchange Membranes. The journal of physical chemistry letters 15 (2) (2024)
Daisuke Kuroshima, Michael Kilgour, Mark E Tuckerman, Jutta Rogal
Machine Learning Classification of Local Environments in Molecular Crystals. Journal of chemical theory and computation 20 (14) (2024)
Daisuke Kuroshima, Michael Kilgour, Mark E Tuckerman, Jutta Rogal
Machine Learning Classification of Local Environments in Molecular Crystals. Journal of chemical theory and computation 20 (14) (2024)
Tamar Zelovich, Dario R Dekel, Mark E Tuckerman
Electrostatic Potential of Functional Cations as a Predictor of Hydroxide Diffusion Pathways in Nanoconfined Environments of Anion Exchange Membranes. The journal of physical chemistry letters 15 (2) (2024)
Daisuke Kuroshima, Michael Kilgour, Mark E Tuckerman, Jutta Rogal
Machine Learning Classification of Local Environments in Molecular Crystals. Journal of chemical theory and computation (2024)
Michael Kilgour, Jutta Rogal, Mark E Tuckerman
Geometric Deep Learning for Molecular Crystal Structure Prediction. Journal of chemical theory and computation (2023)
Caroline Desgranges, Melissa Ferrari, Paul M Chaikin, Stefano Sacanna, Mark E Tuckerman, Jerome Delhommelle
Microswimmers under the spotlight: interplay between agents with different levels of activity. Soft matter (2023)
Zhuoran Long, Mark E Tuckerman
Hydroxide Diffusion in Functionalized Cylindrical Nanopores as Idealized Models of Anion Exchange Membrane Environments: An Ab Initio Molecular Dynamics Study. The journal of physical chemistry. C, Nanomaterials and interfaces 127 (6) (2023)
Nawavi Naleem, Charlles R A Abreu, Krzysztof Warmuz, Muchen Tong, Serdal Kirmizialtin, Mark E Tuckerman
An exploration of machine learning models for the determination of reaction coordinates associated with conformational transitions. The Journal of chemical physics 159 (3) (2023)
Zhuoran Long, Mark E Tuckerman
Hydroxide Diffusion in Functionalized Cylindrical Nanopores as Idealized Models of Anion Exchange Membrane Environments: An Ab Initio Molecular Dynamics Study. The journal of physical chemistry. C, Nanomaterials and interfaces 127 (6) (2023)
Xuecheng Shao, Lukas Paetow, Mark E Tuckerman, Michele Pavanello
Machine learning electronic structure methods based on the one-electron reduced density matrix. Nature communications 14 (1) (2023)
Yuanming Bai, Leslie Vogt-Maranto, Mark E Tuckerman, William J Glover
Machine learning the Hohenberg-Kohn map for molecular excited states. Nature communications 13 (1) (2022)
Stephanie Spittle, Derrick Poe, Brian Doherty, Charles Kolodziej, Luke Heroux, Md Ashraful Haque, Henry J Squire, Tyler Cosby, Yong Zhang, Carla Fraenza, Sahana Bhattacharyya, Madhusudan Tyagi, Jing Peng, Ramez A Elgammal, Thomas Zawodzinski, Mark E Tuckerman, Steven G Greenbaum, Burcu Gurkan, Clemens Burda, Mark Dadmun, Edward J Maginn, Joshua R Sangoro
Author Correction: Evolution of microscopic heterogeneity and dynamics in choline chloride-based deep eutectic solvents. Nature communications 13 (1) (2022)
Tamar Zelovich, Thorsten Hansen, Mark E Tuckerman
A Green's Function Approach for Determining Surface Induced Broadening and Shifting of Molecular Energy Levels. Nano letters 22 (24) (2022)
Tamar Zelovich, Mark E Tuckerman
Controlling Hydronium Diffusivity in Model Proton Exchange Membranes. The journal of physical chemistry letters 13 (9) (2022)
Tamar Zelovich, Thorsten Hansen, Mark E Tuckerman
A Green's Function Approach for Determining Surface Induced Broadening and Shifting of Molecular Energy Levels. Nano letters (2022)
Stephanie Spittle, Derrick Poe, Brian Doherty, Charles Kolodziej, Luke Heroux, Md Ashraful Haque, Henry J Squire, Tyler Cosby, Yong Zhang, Carla Fraenza, Sahana Bhattacharyya, Madhusudan Tyagi, Jing Peng, Ramez A Elgammal, Thomas Zawodzinski, Mark E Tuckerman, Steven G Greenbaum, Burcu Gurkan, Clemens Burda, Mark Dadmun, Edward J Maginn, Joshua R Sangoro
Evolution of microscopic heterogeneity and dynamics in choline chloride-based deep eutectic solvents. Nature communications 13 (1) (2022)
Xiaolong Zhu, Chunhua Tony Hu, Bryan Erriah, Leslie Vogt-Maranto, Jingxiang Yang, Yongfan Yang, Mengdi Qiu, Noalle Fellah, Mark E Tuckerman, Michael D Ward, Bart Kahr
Imidacloprid Crystal Polymorphs for Disease Vector Control and Pollinator Protection. Journal of the American Chemical Society 143 (41) (2021)
Xiaolong Zhu, Chunhua Tony Hu, Bryan Erriah, Leslie Vogt-Maranto, Jingxiang Yang, Yongfan Yang, Mengdi Qiu, Noalle Fellah, Mark E Tuckerman, Michael D Ward, Bart Kahr
Correction to "Imidacloprid Crystal Polymorphs for Disease Vector Control and Pollinator Protection". Journal of the American Chemical Society 143 (48) (2021)
Austin O Atsango, Mark E Tuckerman, Thomas E Markland
Characterizing and Contrasting Structural Proton Transport Mechanisms in Azole Hydrogen Bond Networks Using Ab Initio Molecular Dynamics. The journal of physical chemistry letters 12 (36) (2021)
Hongxing Song, Leslie Vogt-Maranto, Ren A Wiscons, Adam J Matzger, Mark E Tuckerman
Generating Cocrystal Polymorphs with Information Entropy Driven by Molecular Dynamics-Based Enhanced Sampling. The journal of physical chemistry letters 11 (22) (2020)
Tamar Zelovich, Mark E Tuckerman
Water Layering Affects Hydroxide Diffusion in Functionalized Nanoconfined Environments. The journal of physical chemistry letters 11 (13) (2020)
Benworth B Hansen, Stephanie Spittle, Brian Chen, Derrick Poe, Yong Zhang, Jeffrey M Klein, Alexandre Horton, Laxmi Adhikari, Tamar Zelovich, Brian W Doherty, Burcu E Gurkan, Edward J Maginn, Arthur J Ragauskas, Mark D Dadmun, Thomas A Zawodzinski, Gary A Baker, Mark E Tuckerman, Robert F Savinell, Joshua R Sangoro
Deep Eutectic Solvents: A Review of Fundamentals and Applications. Chemical reviews 121 (3) (2020)
Yong Zhang, Derrick Poe, Luke Heroux, Henry Squire, Brian W Doherty, Zhuoran Long, Mark D Dadmun, Burcu E Gurkan, Mark E Tuckerman, Edward J Maginn
Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline. The journal of physical chemistry. B 124 (25) (2020)
Charlles R A Abreu, Mark E Tuckerman
Molecular Dynamics with Very Large Time Steps for the Calculation of Solvation Free Energies. Journal of chemical theory and computation 16 (12) (2020)
Joseph R Cendagorta, Jocelyn Tolpin, Elia Schneider, Robert Q Topper, Mark E Tuckerman
Comparison of the Performance of Machine Learning Models in Representing High-Dimensional Free Energy Surfaces and Generating Observables. The journal of physical chemistry. B 124 (18) (2020)
Mihail Bogojeski, Leslie Vogt-Maranto, Mark E Tuckerman, Klaus-Robert Müller, Kieron Burke
Quantum chemical accuracy from density functional approximations via machine learning. Nature communications 11 (1) (2020)
Zhuoran Long, Austin O Atsango, Joseph A Napoli, Thomas E Markland, Mark E Tuckerman
Elucidating the Proton Transport Pathways in Liquid Imidazole with First-Principles Molecular Dynamics. The journal of physical chemistry letters 11 (15) (2020)
Alex Albaugh, Mark E Tuckerman, Teresa Head-Gordon
Combining Iteration-Free Polarization with Large Time Step Stochastic-Isokinetic Integration. Journal of chemical theory and computation 15 (4) (2019)
Zhijun Zhang, Xinzijian Liu, Kangyu Yan, Mark E Tuckerman, Jian Liu
Unified Efficient Thermostat Scheme for the Canonical Ensemble with Holonomic or Isokinetic Constraints via Molecular Dynamics. The journal of physical chemistry. A 123 (28) (2019)
Motoyuki Shiga, Mark E Tuckerman
Finding Free-Energy Landmarks of Chemical Reactions. The journal of physical chemistry letters 9 (21) (2018)
Romain Dupuis, Magali Benoit, Mark E Tuckerman, Merlin Méheut
Importance of a Fully Anharmonic Treatment of Equilibrium Isotope Fractionation Properties of Dissolved Ionic Species As Evidenced by Li+(aq). Accounts of chemical research 50 (7) (2017)