Search Results - "Schmidt, J R"

Origins of Acid-Gas Stability Behavior in Zeolitic Imidazolate Frameworks: The Unique High Stability of ZIF-71 by Cui, Kai, Bhattacharyya, Souryadeep, Nair, Sankar, Schmidt, J. R

“…Zeolitic imidazolate frameworks (ZIFs) are promising materials for industrial process separations, but recent literature reports have highlighted their…”
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Computational Characterization of Defects in Metal–Organic Frameworks: Spontaneous and Water-Induced Point Defects in ZIF‑8 by Zhang, Chenyang, Han, Chu, Sholl, David S, Schmidt, J. R

“…Zeolitic imidazolate frameworks (ZIFs) are an important class of porous crystalline metal–organic framework (MOF) materials that have attracted widespread…”
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Generalization of Natural Bond Orbital Analysis to Periodic Systems: Applications to Solids and Surfaces via Plane-Wave Density Functional Theory by Dunnington, Benjamin D, Schmidt, J. R

“…Natural bond orbital (NBO) analysis is a powerful analysis technique capable of generating intuitive chemical representations of otherwise complex quantum…”
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Flexible and Transferable ab Initio Force Field for Zeolitic Imidazolate Frameworks: ZIF-FF by Weng, Tingting, Schmidt, J. R

“…We have developed a transferable ab initio intramolecular force field for zeolitic imidazolate frameworks (ZIFs), “ZIF-FF”, that is capable of quantitatively…”
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Influence of Charge Scaling on the Solvation Properties of Ionic Liquid Solutions by Cui, Kai, Yethiraj, Arun, Schmidt, J. R

“…Scaled-charge force fields (FFs) are widely employed in the simulation of neat ionic liquids (ILs), where the charges on the ions are empirically scaled to…”
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Tuning Mixed Nickel Iron Phosphosulfide Nanosheet Electrocatalysts for Enhanced Hydrogen and Oxygen Evolution by Song, Bo, Li, Kai, Yin, Ying, Wu, Tao, Dang, Lianna, Cabán-Acevedo, Miguel, Han, Jiecai, Gao, Tangling, Wang, Xianjie, Zhang, Zhihua, Schmidt, J. R, Xu, Ping, Jin, Song

“…Highly efficient earth-abundant electrocatalysts for the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) are of great importance for…”
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In Situ, Time-Resolved, and Mechanistic Studies of Metal–Organic Framework Nucleation and Growth by Van Vleet, Mary J, Weng, Tingting, Li, Xinyi, Schmidt, J.R

“…The vast chemical and structural diversity of metal–organic frameworks (MOFs) opens up the exciting possibility of “crystal engineering” MOFs tailored for…”
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Transferable Next-Generation Force Fields from Simple Liquids to Complex Materials by Schmidt, J. R, Yu, Kuang, McDaniel, Jesse G

“…Conspectus Molecular simulations have had a transformative impact on chemists’ understanding of the structure and dynamics of molecular systems. Simulations…”
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Ab Initio Force Fields for Imidazolium-Based Ionic Liquids by McDaniel, Jesse G, Choi, Eunsong, Son, Chang Yun, Schmidt, J. R, Yethiraj, Arun

“…We develop ab initio force fields for alkylimidazolium-based ionic liquids (ILs) that predict the density, heats of vaporization, diffusion, and conductivity…”
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Hydrogen bonding definitions and dynamics in liquid water by Kumar, R, Schmidt, J R, Skinner, J L

“…X-ray and neutron diffractions, vibrational spectroscopy, and x-ray Raman scattering and absorption experiments on water are often interpreted in terms of…”
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First-Principles Many-Body Force Fields from the Gas Phase to Liquid: A “Universal” Approach by McDaniel, Jesse G, Schmidt, J. R

“…We extend our previously developed approach for generating “physically-motivated” force fields from symmetry-adapted perturbation theory by introducing…”
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Vertical Heterostructures of Layered Metal Chalcogenides by van der Waals Epitaxy by Zhang, Xingwang, Meng, Fei, Christianson, Jeffrey R, Arroyo-Torres, Christian, Lukowski, Mark A, Liang, Dong, Schmidt, J. R, Jin, Song

“…We report a facile chemical vapor deposition (CVD) growth of vertical heterostructures of layered metal dichalcogenides (MX2) enabled by van der Waals epitaxy…”
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Beyond Born–Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields by Van Vleet, Mary J, Misquitta, Alston J, Stone, Anthony J, Schmidt, J. R

“…Short-range repulsion within intermolecular force fields is conventionally described by either Lennard-Jones (A/r 12) or Born–Mayer (A exp­(−Br)) forms…”
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First-Principles United Atom Force Field for the Ionic Liquid BMIM+BF4 –: An Alternative to Charge Scaling by Son, Chang Yun, McDaniel, Jesse G, Schmidt, J. R, Cui, Qiang, Yethiraj, Arun

“…Molecular dynamics study of ionic liquids (ILs) is a challenging task. While accurate fully polarizable atomistic models exist, they are computationally too…”
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Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory by McDaniel, Jesse G, Schmidt, J.R

“…We present a general methodology for generating accurate and transferable ab initio force fields, employing the framework of symmetry adapted perturbation…”
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Solvation Induced Ring Puckering Effect in Fluorinated Prolines and Its Inclusion in Classical Force Fields by Muralidharan, Ajay, Schmidt, J. R, Yethiraj, Arun

“…Strategic incorporation of fluorinated prolines can accelerate folding and increase thermal stability of proteins. It has been suggested that this behavior…”
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Correction to “Prolific Polymorph Generator ROY in Its Liquid and Glass: Two Conformational Populations Mirroring the Crystalline-State Distribution” by Chen, Zhenxuan, Gui, Yue, Cui, Kai, Schmidt, J. R, Yu, Lian

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First-Principles, Physically Motivated Force Field for the Ionic Liquid [BMIM][BF4] by Choi, Eunsong, McDaniel, Jesse G, Schmidt, J. R, Yethiraj, Arun

“…Molecular simulations play an important role in establishing structure–property relations in complex fluids such as room-temperature ionic liquids. Classical…”
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Evaluation of Force Field Performance for High-Throughput Screening of Gas Uptake in Metal–Organic Frameworks by McDaniel, Jesse G, Li, Song, Tylianakis, Emmanouil, Snurr, Randall Q, Schmidt, J. R

“…High-throughput computational screening is an increasingly useful approach to identify promising nanoporous materials for gas separation and adsorption…”
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Structure and Dynamics of Urea/Water Mixtures Investigated by Vibrational Spectroscopy and Molecular Dynamics Simulation by Carr, J. K, Buchanan, L. E, Schmidt, J. R, Zanni, M. T, Skinner, J. L

“…Urea/water is an archetypical “biological” mixture and is especially well-known for its relevance to protein thermodynamics as urea acts as a protein…”
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