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Using Computationally-Determined Properties for Machine Learning Prediction of Self-Diffusion Coefficients in Pure Liquids

The journal of physical chemistry. B, 2021-12, Vol.125 (47), p.12990-13002

2021

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Impact of Hydration and Sulfonation on the Morphology and Ionic Conductivity of Sulfonated Poly(phenylene) Proton Exchange Membranes

Macromolecules, 2019-02, Vol.52 (3), p.857-876

2019

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Quantification of Uncoupled Spin Domains in Spin-Abundant Disordered Solids

International journal of molecular sciences, 2020-05, Vol.21 (11), p.3938

2020

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Transport Properties of Hydroxide and Proton Conducting Membranes

Chemistry of materials, 2008-04, Vol.20 (7), p.2566-2573

2008

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Heterogeneous Polymer Dynamics Explored Using Static 1H NMR Spectra

International journal of molecular sciences, 2020-07, Vol.21 (15), p.5176

2020

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Computational and Experimental 1H-NMR Study of Hydrated Mg-Based Minerals

Molecules (Basel, Switzerland), 2020-02, Vol.25 (4), p.933

2020

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Room Temperature Morphologies of Precise Acid- and Ion-Containing Polyethylenes

Macromolecules, 2013-11, Vol.46 (22), p.9003-9012

2013

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Alternative Approach to Increasing Li Mobility in Li-La-Nb/Ta Garnet Electrolytes

Chemistry of materials, 2010-10, Vol.22 (19), p.5401-5410

2010

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Morphological Trends in Precise Acid- and Ion-Containing Polyethylenes at Elevated Temperature

Macromolecules, 2013-11, Vol.46 (22), p.8995-9002

2013

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Pt–Mg, Pt–Ca, and Pt–Zn Lantern Complexes and Metal-Only Donor–Acceptor Interactions

Inorganic chemistry, 2017-01, Vol.56 (1), p.452-469

2017

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Computational Study of Microhydration in Sulfonated Diels–Alder Poly(phenylene) Polymers

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-04, Vol.122 (15), p.3927-3938

Alam, Todd M

2018

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Hydration and Hydroxylation of MgO in Solution: NMR Identification of Proton-Containing Intermediate Phases

ACS omega, 2019-01, Vol.4 (1), p.1033-1044

2019

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A General Synthetic Procedure for Heteropolyniobates

Science (American Association for the Advancement of Science), 2002-08, Vol.297 (5583), p.996-998

2002

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Modes of Disorder in Poly(carbon monofluoride)

Journal of the American Chemical Society, 2021-08, Vol.143 (30), p.11714-11733

2021

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Prediction of Self-Diffusion in Binary Fluid Mixtures Using Artificial Neural Networks

The journal of physical chemistry. B, 2022-06, Vol.126 (24), p.4555-4564

2022

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Ab initio calculations of possible γ-gauche effects in the ¹³C-NMR for methine and carbonyl carbons in precise polyethylene acrylic acid copolymers

Molecules (Basel, Switzerland), 2013-07, Vol.18 (8), p.9010-9020

Alam, Todd M

2013

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Machine learning prediction of self-diffusion in Lennard-Jones fluids

The Journal of chemical physics, 2020-07, Vol.153 (3), p.034102-034102

2020

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Computing the 7Li NMR chemical shielding of hydrated Li+ using cluster calculations and time-averaged configurations from ab initio molecular dynamics simulations

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (30), p.13629-13637

2011

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Composites of (C4F)n and (CF)n Synthesized by Uncatalyzed Fluorination of Graphite

Solids, 2022-06, Vol.3 (2), p.237-257

2022

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Symbolic regression development of empirical equations for diffusion in Lennard-Jones fluids

The Journal of chemical physics, 2022-07, Vol.157 (1), p.014503-014503

2022

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Artificial neural network prediction of self-diffusion in pure compounds over multiple phase regimes

Physical chemistry chemical physics : PCCP, 2021-03, Vol.23 (8), p.4615-4623

2021

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Enhanced Water Purification: A Single Atom Makes a Difference

Environmental science & technology, 2009-07, Vol.43 (14), p.5416-5422

2009

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Machine Learning-Based Upscaling of Finite-Size Molecular Dynamics Diffusion Simulations for Binary Fluids

The journal of physical chemistry letters, 2020-12, Vol.11 (24), p.10375-10381

2020

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Reversible Hydrogen Storage by NaAlH4 Confined within a Titanium-Functionalized MOF-74(Mg) Nanoreactor

ACS nano, 2012-11, Vol.6 (11), p.9807-9817

2012

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Machine Learning Self-Diffusion Prediction for Lennard-Jones Fluids in Pores

Journal of physical chemistry. C, 2021-11, Vol.125 (46), p.25898-25906

2021

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Using Computationally-Determined Properties for Machine Learning Prediction of Self-Diffusion Coefficients in Pure Liquids

Impact of Hydration and Sulfonation on the Morphology and Ionic Conductivity of Sulfonated Poly(phenylene) Proton Exchange Membranes

Quantification of Uncoupled Spin Domains in Spin-Abundant Disordered Solids

Transport Properties of Hydroxide and Proton Conducting Membranes

Heterogeneous Polymer Dynamics Explored Using Static 1H NMR Spectra

Computational and Experimental 1H-NMR Study of Hydrated Mg-Based Minerals

Room Temperature Morphologies of Precise Acid- and Ion-Containing Polyethylenes

Alternative Approach to Increasing Li Mobility in Li-La-Nb/Ta Garnet Electrolytes

Morphological Trends in Precise Acid- and Ion-Containing Polyethylenes at Elevated Temperature

Pt–Mg, Pt–Ca, and Pt–Zn Lantern Complexes and Metal-Only Donor–Acceptor Interactions

Computational Study of Microhydration in Sulfonated Diels–Alder Poly(phenylene) Polymers

Hydration and Hydroxylation of MgO in Solution: NMR Identification of Proton-Containing Intermediate Phases

A General Synthetic Procedure for Heteropolyniobates

Modes of Disorder in Poly(carbon monofluoride)

Prediction of Self-Diffusion in Binary Fluid Mixtures Using Artificial Neural Networks

Ab initio calculations of possible γ-gauche effects in the ¹³C-NMR for methine and carbonyl carbons in precise polyethylene acrylic acid copolymers

Machine learning prediction of self-diffusion in Lennard-Jones fluids

Computing the 7Li NMR chemical shielding of hydrated Li+ using cluster calculations and time-averaged configurations from ab initio molecular dynamics simulations

Composites of (C4F)n and (CF)n Synthesized by Uncatalyzed Fluorination of Graphite

Symbolic regression development of empirical equations for diffusion in Lennard-Jones fluids

Artificial neural network prediction of self-diffusion in pure compounds over multiple phase regimes

Enhanced Water Purification: A Single Atom Makes a Difference

Machine Learning-Based Upscaling of Finite-Size Molecular Dynamics Diffusion Simulations for Binary Fluids

Reversible Hydrogen Storage by NaAlH4 Confined within a Titanium-Functionalized MOF-74(Mg) Nanoreactor

Machine Learning Self-Diffusion Prediction for Lennard-Jones Fluids in Pores

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