Quantum Informed Machine-Learning Potentials for Molecular Dynamics Simulations of CO2’s Chemisorption and Diffusion in Mg-MOF-74

Performance-Based Screening of Porous Materials for Carbon Capture

(2021) Amir H. Farmahini et al.   CHEMICAL REVIEWS

LAMMPS - A flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

(2021) Aidan P. Thompson et al.   COMPUTER PHYSICS COMMUNICATIONS

Porous materials for carbon dioxide separations

(2021) Rebecca L. Siegelman et al.   NATURE MATERIALS

Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening

(2021) Sauradeep Majumdar et al.   ACS Applied Materials & Interfaces

Nanopores in Atomically Thin 2D Nanosheets Limit Aqueous Single-Stranded DNA Transport

(2021) Alex Smolyanitsky et al.   PHYSICAL REVIEW LETTERS

Quantification of Open-Metal Sites in Metal–Organic Frameworks Using Irreversible Water Adsorption

(2020) Jacklyn N. Hall et al.   LANGMUIR

Understanding the diversity of the metal-organic framework ecosystem

(2020) Seyed Mohamad Moosavi et al.   Nature Communications

Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution

(2020) Daniele Ongari et al.   ACS Central Science

Structural and electronic properties of M-MOF-74 (M = Mg, Co or Mn)

(2018) Aline de Oliveira et al.   CHEMICAL PHYSICS LETTERS

DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics

(2018) Han Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

Unexpected Diffusion Anisotropy of Carbon Dioxide in the Metal–Organic Framework Zn2(dobpdc)

(2018) Alexander C. Forse et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An experimental and computational study of CO2 adsorption in the sodalite-type M-BTT (M = Cr, Mn, Fe, Cu) metal–organic frameworks featuring open metal sites

(2018) Mehrdad Asgari et al.   Chemical Science

Introducing DDEC6 atomic population analysis: part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and more

(2018) Nidia Gabaldon Limas et al.   RSC Advances

First principles Monte Carlo simulations of unary and binary adsorption: CO2, N2, and H2O in Mg-MOF-74

(2018) Evgenii O. Fetisov et al.   CHEMICAL COMMUNICATIONS

Polarizable Force Field for CO2 in M-MOF-74 Derived from Quantum Mechanics

(2018) Tim M. Becker et al.   Journal of Physical Chemistry C

Machine Learning a General-Purpose Interatomic Potential for Silicon

(2018) Albert P. Bartók et al.   Physical Review X

A Structural Mimic of Carbonic Anhydrase in a Metal-Organic Framework

(2018) Ashley M. Wright et al.   Chem

Intrinsic Bond Energies from a Bonds-in-Molecules Neural Network

(2017) Kun Yao et al.   Journal of Physical Chemistry Letters

The chemistry of metal–organic frameworks for CO2 capture, regeneration and conversion

(2017) Christopher A. Trickett et al.   Nature Reviews Materials

Machine learning of accurate energy-conserving molecular force fields

(2017) Stefan Chmiela et al.   Science Advances

Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal–Organic Frameworks

(2016) Rocio Mercado et al.   Journal of Physical Chemistry C

Screening of Copper Open Metal Site MOFs for Olefin/Paraffin Separations Using DFT-Derived Force Fields

(2016) Ambarish R. Kulkarni et al.   Journal of Physical Chemistry C

Ab Initio Derived Force Fields for Predicting CO2 Adsorption and Accessibility of Metal Sites in the Metal–Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu)

(2015) Emmanuel Haldoupis et al.   Journal of Physical Chemistry C

Capturing the H2–Metal Interaction in Mg-MOF-74 Using Classical Polarization

(2014) Tony Pham et al.   Journal of Physical Chemistry C

Understanding Trends in CO2 Adsorption in Metal–Organic Frameworks with Open-Metal Sites

(2014) Roberta Poloni et al.   Journal of Physical Chemistry Letters

Understanding CO2Dynamics in Metal-Organic Frameworks with Open Metal Sites

(2013) Li-Chiang Lin et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Water Effects on Postcombustion CO2 Capture in Mg-MOF-74

(2013) Jiamei Yu et al.   Journal of Physical Chemistry C

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Introduction to Metal–Organic Frameworks

(2012) Hong-Cai Zhou et al.   CHEMICAL REVIEWS

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Improving Predictions of Gas Adsorption in Metal–Organic Frameworks with Coordinatively Unsaturated Metal Sites: Model Potentials, ab initio Parameterization, and GCMC Simulations

(2012) Linjiang Chen et al.   Journal of Physical Chemistry C

Tuning Metal–Organic Frameworks with Open-Metal Sites and Its Origin for Enhancing CO2 Affinity by Metal Substitution

(2012) Joonho Park et al.   Journal of Physical Chemistry Letters

Ab initio carbon capture in open-site metal–organic frameworks

(2012) Allison L. Dzubak et al.   Nature Chemistry

Carbon Dioxide Capture in Metal–Organic Frameworks

(2011) Kenji Sumida et al.   CHEMICAL REVIEWS

Site-Specific CO2 Adsorption and Zero Thermal Expansion in an Anisotropic Pore Network

(2011) Wendy L. Queen et al.   Journal of Physical Chemistry C

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS