J. R. Schmidt

发表

Evaluation of Force Field Performance for High-Throughput Screening of Gas Uptake in Metal–Organic Frameworks

Randall Q. Snurr, R. Snurr, Jesse G. McDaniel, 2015 .

Hydrogen bonding definitions and dynamics in liquid water.

J. Skinner, Revati Kumar, J. R. Schmidt, 2007, The Journal of chemical physics.

Ultrafast vibrational spectroscopy of water and aqueous N-methylacetamide: Comparison of different electronic structure/molecular dynamics approaches.

J. Skinner, S. Corcelli, J. R. Schmidt, 2004, The Journal of chemical physics.

Vertical heterostructures of layered metal chalcogenides by van der Waals epitaxy.

Fei Meng, Song Jin, Xingwang Zhang, 2014, Nano letters.

First-principles many-body force fields from the gas phase to liquid: a "universal" approach.

Jesse G. McDaniel, J. R. Schmidt, 2014, The journal of physical chemistry. B.

Physically motivated, robust, ab initio force fields for CO2 and N2.

Jesse G. McDaniel, J. R. Schmidt, Kuang Yu, 2011, The journal of physical chemistry. B.

Molecular bonding-based descriptors for surface adsorption and reactivity

J. R. Schmidt, Benjamin D. Dunnington, 2015 .

Phase Selection and Structure of Low-Defect-Density γ-Al2O3 Created by Epitaxial Crystallization of Amorphous Al2O3.

T. Kuech, S. Babcock, D. Savage, 2020, ACS applied materials & interfaces.

Ab Initio Force Fields for Imidazolium-Based Ionic Liquids.

Jesse G. McDaniel, A. Yethiraj, C. Son, 2016, The journal of physical chemistry. B.

Elucidating the Crystal Face- and Hydration-Dependent Catalytic Activity of Hydrotalcites in Biodiesel Production

J. R. Schmidt, Kuang Yu, 2011 .

Beyond Born-Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields.

A. Stone, A. Misquitta, J. R. Schmidt, 2016, Journal of chemical theory and computation.

A projection-free method for representing plane-wave DFT results in an atom-centered basis.

J. R. Schmidt, Benjamin D. Dunnington, 2015, The Journal of chemical physics.

Influence of Charge Scaling on the Solvation Properties of Ionic Liquid Solutions.

A. Yethiraj, J. R. Schmidt, K. Cui, 2019, The journal of physical chemistry. B.

Operando Elucidation of Electrocatalytic and Redox Mechanisms on a 2D Metal Organic Framework Catalyst for Efficient Electrosynthesis of Hydrogen Peroxide in Neutral Media.

C. Segre, Yujia Ding, Dawei Feng, 2022, Journal of the American Chemical Society.

Influence of Hydrogen Sulfide Exposure on the Transport and Structural Properties of the Metal–Organic Framework ZIF-8

Ryan P. Lively, J. B. Collins, G. Zhu, 2018 .

Microscopic Origins of Enhanced Gas Adsorption and Selectivity in Mixed-Linker Metal–Organic Frameworks

Jesse G. McDaniel, J. R. Schmidt, Kuang Yu, 2013 .

An efficient multi-scale lattice model approach to screening nano-porous adsorbents.

Jesse G. McDaniel, J. R. Schmidt, Kuang Yu, 2012, The Journal of chemical physics.

Metal-Compound-Based Electrocatalysts for Hydrogen Peroxide Electrosynthesis and the Electro-Fenton Process

J. R. Schmidt, R. Ross, S. Jin, 2022, ACS Energy Letters.

Kinetic Model of Acid Gas Induced Defect Propagation in Zeolitic Imidazolate Frameworks.

D. Sholl, S. Nair, J. R. Schmidt, 2022, The journal of physical chemistry letters.

Insights into the Stability of Zeolitic Imidazolate Frameworks in Humid Acidic Environments from First-Principles Calculations

D. Sholl, Chenyang Zhang, J. R. Schmidt, 2018 .

Physically-motivated force fields from symmetry-adapted perturbation theory.

Jesse G. McDaniel, J. R. Schmidt, 2013, The journal of physical chemistry. A.

Comment on “How Well Do Metal–Organic Frameworks Tolerate Flue Gas Impurities?”

J. R. Schmidt, Kuang Yu, 2013 .

In Situ, Time-Resolved, and Mechanistic Studies of Metal-Organic Framework Nucleation and Growth.

J. R. Schmidt, Mary J. Van Vleet, Tingting Weng, 2018, Chemical reviews.

Mechanism of N2 reduction to NH3 by aqueous solvated electrons.

R. Hamers, J. R. Schmidt, Jeffrey R. Christianson, 2014, Journal of Physical Chemistry B.

Trace Flue Gas Contaminants Poison Coordinatively Unsaturated Metal–Organic Frameworks: Implications for CO2 Adsorption and Separation

J. R. Schmidt, Kuang Yu, K. Kiesling, 2012 .

A Solvation Induced Ring Puckering Effect in Fluorinated Prolines and Its Inclusion in Classical Force-Fields.

A. Yethiraj, J. R. Schmidt, Ajay Muralidharan, 2020, The journal of physical chemistry. B.

Pronounced non-Condon effects in the ultrafast infrared spectroscopy of water.

J. Skinner, S. Corcelli, J. R. Schmidt, 2005, The Journal of chemical physics.

Efficient hydrogen evolution catalysis using ternary pyrite-type cobalt phosphosulphide.

Hung-Chih Chang, Jr-hau He, Song Jin, 2015, Nature materials.

Decoupling the electronic, geometric and interfacial contributions to support effects in heterogeneous catalysis

J. R. Schmidt, G. Jenness, E. Hermes, 2015 .

Enabling Efficient and Accurate Computational Studies of MOF Reactivity via QM/MM and QM/QM Methods

J. R. Schmidt, K. Cui, 2020 .

Vibrational energy relaxation of azide in water.

J. Skinner, Shuzhou Li, J. R. Schmidt, 2006, The Journal of chemical physics.

Are water simulation models consistent with steady-state and ultrafast vibrational spectroscopy experiments?

J. Loparo, A. Tokmakoff, S. Roberts, 2007 .

New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy.

A. Misquitta, J. R. Schmidt, Mary J. Van Vleet, 2017, Journal of chemical theory and computation.

Structure and dynamics of urea/water mixtures investigated by vibrational spectroscopy and molecular dynamics simulation.

L. Buchanan, M. Zanni, J. Skinner, 2013, The journal of physical chemistry. B.

Approaches for the calculation of vibrational frequencies in liquids: comparison to benchmarks for azide/water clusters.

J. Skinner, Shuzhou Li, S. Corcelli, 2006, The Journal of chemical physics.

Development and Implementation of Atomically Anisotropic First-Principles Force Fields: A Benzene Case Study.

J. R. Schmidt, Mary J. Van Vleet, T. D. Janicki, 2023, The journal of physical chemistry. A.

Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory.

Jesse G. McDaniel, J. R. Schmidt, Jesse G McDaniel, 2016, Annual review of physical chemistry.

WebMO: Web‐based computational chemistry calculations in education and research

J. R. Schmidt, W. F. Polik, 2021, WIREs Computational Molecular Science.

Tuning Mixed Nickel Iron Phosphosulfide Nanosheet Electrocatalysts for Enhanced Hydrogen and Oxygen Evolution

Jiecai Han, Song Jin, Miguel Cában-Acevedo, 2017 .

Crystallographic Facet Dependence of the Hydrogen Evolution Reaction on CoPS: Theory and Experiments

R. Hamers, Song Jin, Tao Wu, 2018 .

Hydrodynamic boundary conditions, the Stokes–Einstein law, and long-time tails in the Brownian limit

J. Skinner, J. R. Schmidt, 2003 .

Flexible and Transferable ab Initio Force Field for Zeolitic Imidazolate Frameworks: ZIF-FF.

J. R. Schmidt, Tingting Weng, 2019, The journal of physical chemistry. A.

Assessment of Acid Gas Adsorption Selectivities in MIL-125-NH2

Ryan P. Lively, D. Sholl, J. R. Schmidt, 2022, The Journal of Physical Chemistry C.

Hydrogen bonding and Raman, IR, and 2D-IR spectroscopy of dilute HOD in liquid D2O

J. Skinner, J. R. Schmidt, B. Auer, 2007, Proceedings of the National Academy of Sciences.

Robust, Transferable, and Physically Motivated Force Fields for Gas Adsorption in Functionalized Zeolitic Imidazolate Frameworks

Jesse G. McDaniel, J. R. Schmidt, 2012 .

Infrared absorption line shapes in the classical limit: a comparison of the classical dipole and fluctuating frequency approximations.

S. Corcelli, J. R. Schmidt, 2008, The Journal of chemical physics.

Propagation of Degradation-Induced Defects in Zeolitic Imidazolate Frameworks

D. Sholl, J. R. Schmidt, Nina Tymińska, 2019, The Journal of Physical Chemistry C.

The Impact of 5-Hydroxymethyl Furfural (HMF)-Metal Interactions on the Electrochemical Reduction Pathways of HMF on Various Metal Electrodes.

Kyoung-Shin Choi, Dong Ki Lee, J. R. Schmidt, 2021, ChemSusChem.

Vibrational spectral diffusion of azide in water.

J. Skinner, Shuzhou Li, A. Piryatinski, 2006, The journal of physical chemistry. B.

Transferable next-generation force fields from simple liquids to complex materials.

Kuang Yu, Jesse G. McDaniel, J. R. Schmidt, 2015, Accounts of chemical research.

Ab Initio, Physically Motivated Force Fields for CO2 Adsorption in Zeolitic Imidazolate Frameworks

Jesse G. McDaniel, J. R. Schmidt, Kuang Yu, 2012 .

Origins of Acid-Gas Stability Behavior in Zeolitic Imidazolate Frameworks: The Unique High Stability of ZIF-71.

S. Nair, J. R. Schmidt, S. Bhattacharyya, 2021, Journal of the American Chemical Society.

Computational Characterization of Defects in Metal-Organic Frameworks: Spontaneous and Water-Induced Point Defects in ZIF-8.

D. Sholl, Chenyang Zhang, J. R. Schmidt, 2016, The journal of physical chemistry letters.

Solid state adaptive natural density partitioning: a tool for deciphering multi-center bonding in periodic systems.

Alexander I Boldyrev, J. R. Schmidt, Timur R Galeev, 2013, Physical chemistry chemical physics : PCCP.

Stable and selective electrosynthesis of hydrogen peroxide and the electro-Fenton process on CoSe2 polymorph catalysts

Song Jin, Jinzhen Huang, J. R. Schmidt, 2020, Energy & Environmental Science.

Electrocatalytic Production of H2O2 by Selective Oxygen Reduction Using Earth-Abundant Cobalt Pyrite (CoS2)

Song Jin, Diwen Ying, J. R. Schmidt, 2019, ACS Catalysis.

First-Principles United Atom Force Field for the Ionic Liquid BMIM(+)BF4(-): An Alternative to Charge Scaling.

Q. Cui, Jesse G. McDaniel, A. Yethiraj, 2016, The journal of physical chemistry. B.

Dye self-association identified by intermolecular couplings between vibrational modes as revealed by infrared spectroscopy, and implications for electron injection

Tracey A. Oudenhoven, Jennifer E. Laaser, P. Gopalan, 2014 .

Insights into the Anomalous Vibrational Frequency Shifts of CO2 Adsorbed to Metal Sites in Microporous Frameworks

J. Rowsell, J. Schloss, C. J. Pierce, 2015 .

Brownian Motion of a Rough Sphere and the Stokes−Einstein Law†

J. Skinner, J. R. Schmidt, 2004 .

Generalization of Natural Bond Orbital Analysis to Periodic Systems: Applications to Solids and Surfaces via Plane-Wave Density Functional Theory.

J. R. Schmidt, J R Schmidt, Benjamin D Dunnington, 2012, Journal of chemical theory and computation.

Structure and Thermodynamic Stability of Zeolitic Imidazolate Framework Surfaces

J. R. Schmidt, Tingting Weng, 2020 .

Bridge-Dependent Interfacial Electron Transfer from Rhenium−Bipyridine Complexes to TiO2 Nanocrystalline Thin Films

Jennifer E. Laaser, R. Hamers, P. Gopalan, 2010 .

Structural heterogeneity and dynamics of dyes on TiO2: implications for charge transfer across organic-inorganic interfaces.

J. R. Schmidt, Jeffrey R. Christianson, 2015, Physical chemistry chemical physics : PCCP.

Line shapes and photon echoes within a generalized Kubo model

J. R. Schmidt, J. L. Skinner, N. Sundlass, 2003 .

Modeling the Nucleation of Weak Electrolytes via Hybrid GCMC/MD Simulation.

J. R. Schmidt, Xinyi Li, 2019, Journal of chemical theory and computation.

First-Principles, Physically Motivated Force Field for the Ionic Liquid [BMIM][BF4].

Jesse G. McDaniel, A. Yethiraj, J. R. Schmidt, 2014, The journal of physical chemistry letters.

Surface diffusion of a glassy discotic organic semiconductor and the surface mobility gradient of molecular glasses.

M. Ediger, J. R. Schmidt, Yuhui Li, 2022, The Journal of chemical physics.

Conformational and Dynamic Properties of Poly(ethylene oxide) in an Ionic Liquid: Development and Implementation of a First-Principles Force Field.

Jesse G. McDaniel, A. Yethiraj, C. Son, 2016, The journal of physical chemistry. B.

Micki: A python-based object-oriented microkinetic modeling code.

Eric D Hermes, Aurora N Janes, J R Schmidt, 2019, The Journal of chemical physics.

Many-body effects are essential in a physically motivated CO2 force field.

Kuang Yu, J. R. Schmidt, J R Schmidt, 2012, The Journal of chemical physics.