Nanoporous Materials Genome: Methods and Software to Optimize Gas Storage, Separations, and Catalysis (Phase 2)

Project: Research project

Description

Predictive Hierarchical Modeling of Chemical Separations and Transformations in Functional Nanoporous Materials: Synergy of Electronic Structure Theory, Molecular Simulations, Machine Learning, and Experiment

Acronym	NMGC
Status	Active
Effective start/end date	9/1/17 → 8/31/21

Funding

United States Department of Energy

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Functional materials

Electronic structure

Learning systems

Experiments

Related Content

Research Output

Cerium Metal-Organic Framework for Photocatalysis

Research output: Contribution to journal › Article

Understanding the Reactive Adsorption of H₂S and CO₂ in Sodium-Exchanged Zeolites

Research output: Contribution to journal › Article

A porous, electrically conductive hexa-zirconium(iv) metal-organic framework

Research output: Contribution to journal › Article

Localizing holes as polarons and predicting band gaps, defect levels, and delithiation energies of solid-state materials with a local exchange-correlation functional

Research output: Contribution to journal › Article

Hyper Open-Shell Excited Spin States of Transition-Metal Compounds: FeF₂, FeF₂⋯Ethane, and FeF₂⋯Ethylene

Research output: Contribution to journal › Article

Is the Inversion of Phosphorus Trihalides (PF ₃ , PCl ₃ , PBr ₃ , and PI ₃ ) a Diradical Process?

Research output: Contribution to journal › Article

Revised M06 density functional for main-group and transition-metal chemistry

Research output: Contribution to journal › Article

Projection-Based Correlated Wave Function in Density Functional Theory Embedding for Periodic Systems

Research output: Contribution to journal › Article

Presence versus Proximity: The Role of Pendant Amines in the Catalytic Hydrolysis of a Nerve Agent Simulant

Research output: Contribution to journal › Article

Deconstructing the Confinement Effect upon the Organization and Dynamics of Water in Hydrophobic Nanoporous Materials: Lessons Learned from Zeolites

Research output: Contribution to journal › Article

Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening

Research output: Contribution to journal › Article

Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?

Research output: Contribution to journal › Article

Combining Wave Function Methods with Density Functional Theory for Excited States

Research output: Contribution to journal › Review article

Bioethanol enrichment using zeolite membranes: Molecular modeling, conceptual process design and techno-economic analysis

Research output: Contribution to journal › Article

Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen-Bonding Interactions in Solution

Research output: Contribution to journal › Article

Structural Characterization of Pristine and Defective [Zr₁₂(μ₃-O)₈(μ₃-OH)₈(μ₂-OH)₆]¹⁸⁺ Double-Node Metal-Organic Framework and Predicted Applications for Single-Site Catalytic Hydrolysis of Sarin

Research output: Contribution to journal › Article

Probing charge transfer characteristics in a donor–acceptor metal–organic framework by Raman spectroelectrochemistry and pressure-dependence studies

Research output: Contribution to journal › Article

C2 adsorption in zeolites:: In silico screening and sensitivity to molecular models

Research output: Contribution to journal › Article