A. Rosen

发表

Calculations of molecular ionization energies using a self‐consistent‐charge Hartree–Fock–Slater method

H. Adachi, D. Ellis, A. Rosen, 1976 .

Correlations, trends and potential biases among publicly accessible web-based student evaluations of teaching: a large-scale study of RateMyProfessors.com data

A. Rosen, 2018 .

Comparing GGA, GGA+U, and meta-GGA functionals for redox-dependent binding at open metal sites in metal-organic frameworks.

Justin M. Notestein, R. Snurr, A. Rosen, 2020, The Journal of chemical physics.

High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration

Kristin A. Persson, Justin M. Notestein, D. Truhlar, 2022, npj Computational Materials.

High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration

Matthew K. Horton, Kristin A. Persson, Andrew S. Rosen, 2021, npj Computational Materials.

Validation of x-ray line ratios for electron temperature determination in tokamak plasmas

J. Rice, A. Rosen, J. Hughes, 2014 .

Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery

Andrew S. Rosen, Justin M. Notestein, Alán Aspuru-Guzik, 2020, Matter.

Comprehensive Phase Diagrams of MoS2 Edge Sites Using Dispersion-Corrected DFT Free Energy Calculations

Andrew S. Rosen, Justin M. Notestein, R. Snurr, 2018, The Journal of Physical Chemistry C.

Tuning the Redox Activity of Metal-Organic Frameworks for Enhanced, Selective O2 Binding: Design Rules and Ambient Temperature O2 Chemisorption in a Cobalt-Triazolate Framework.

Justin M. Notestein, O. Farha, R. Snurr, 2019, Journal of the American Chemical Society.

Zr6O8 Node-Catalyzed Butene Hydrogenation and Isomerization in the Metal–Organic Framework NU-1000

Zoha H. Syed, Justin M. Notestein, O. Farha, 2020 .

A flexible and scalable scheme for mixing computed formation energies from different levels of theory

Jason M. Munro, Matthew K. Horton, Kristin A. Persson, 2022, npj Computational Materials.

Relativistic molecular wavefunctions: XeF2

D. Ellis, A. Rosen, 1974 .

Evidence for Copper Dimers in Low-Loaded CuOx/SiO2 Catalysts for Cyclohexane Oxidative Dehydrogenation

Justin M. Notestein, R. Snurr, Hacksung Kim, 2018, ACS Catalysis.

Relativistic molecular calculations in the Dirac–Slater model

D. Ellis, A. Rosen, 1975 .

A detailed combined experimental and theoretical study on dimethyl ether/propane blended oxidation

William H. Green, Bryan W. Weber, Chih-Jen Sung, 2016 .

Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis

Alán Aspuru-Guzik, J. Ilja Siepmann, Maciej Haranczyk, 2019, Crystal Growth & Design.

Identifying promising metal–organic frameworks for heterogeneous catalysis via high‐throughput periodic density functional theory

Randall Q. Snurr, Andrew S. Rosen, Andrew S. Rosen, 2019, J. Comput. Chem..

Free-atom-like d states beyond the dilute limit of single-atom alloys

Kristin A. Persson, Andrew S. Rosen, A. Rosen, 2023, Chemical science.

Realizing the data-driven, computational discovery of metal-organic framework catalysts

Andrew S. Rosen, Justin M. Notestein, R. Snurr, 2021, Current Opinion in Chemical Engineering.

Exploring mechanistic routes for light alkane oxidation with an iron-triazolate metal-organic framework.

Justin M. Notestein, R. Snurr, A. Rosen, 2022, Physical chemistry chemical physics : PCCP.

High-Valent Metal-Oxo Species at the Nodes of Metal-Triazolate Frameworks: The Effects of Ligand Exchange and Two-State Reactivity for C-H Bond Activation.

Andrew S. Rosen, Justin M. Notestein, R. Snurr, 2020, Angewandte Chemie.

Structure–Activity Relationships That Identify Metal–Organic Framework Catalysts for Methane Activation

Andrew S. Rosen, Justin M. Notestein, R. Snurr, 2019, ACS Catalysis.

Supramolecular Porous Assemblies of Atomically Precise Catalytically Active Cerium-Based Clusters

Justin M. Notestein, M. Wasielewski, O. Farha, 2020 .

Topological effects on separation of alkane isomers in metal−organic frameworks

Andrew S. Rosen, R. Snurr, A. Rosen, 2020 .

Effect of Composition and Local Environment on CO2 Adsorption on Nickel and Magnesium Oxide Solid Solutions

R. Snurr, H. Kung, A. Rosen, 2022, The Journal of Physical Chemistry C.

Fine-Tuning a Robust Metal-Organic Framework toward Enhanced Clean Energy Gas Storage.

Andrew S. Rosen, P. Parilla, T. Yildirim, 2021, Journal of the American Chemical Society.