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A process-level perspective of the impact of molecular force fields on the computational screening of MOFs for carbon capture

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Performance-Based Ranking of Porous Materials for Psa Carbon Capture Under the Uncertainty of Experimental Data
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Multi-objective optimisation using surrogate models for the design of VPSA systems
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The effect of nitrogen adsorption on vacuum swing adsorption based post-combustion CO2 capture
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Experimental validation of multi-objective optimization techniques for design of vacuum swing adsorption processes
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Four Generations of High-Dimensional Neural Network Potentials
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Performance-Based Screening of Porous Materials for Carbon Capture
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Prediction of MOF Performance in Vacuum Swing Adsorption Systems for Postcombustion CO2 Capture Based on Integrated Molecular Simulations, Process Optimizations, and Machine Learning Models
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Optimization of Two-Stage Pressure/Vacuum Swing Adsorption with Variable Dehydration Level for Postcombustion Carbon Capture
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Ranking of MOF Adsorbents for CO2 Separations: A Molecular Simulation Study
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Effects of Force Field Selection on the Computational Ranking of MOFs for CO2 Separations
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From Crystal to Adsorption Column: Challenges in Multiscale Computational Screening of Materials for Adsorption Separation Processes
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110th Anniversary : Surrogate Models Based on Artificial Neural Networks To Simulate and Optimize Pressure Swing Adsorption Cycles for CO 2 Capture
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Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal–Organic Frameworks
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Message Passing Neural Networks for Partial Charge Assignment to Metal–Organic Frameworks
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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)
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Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials
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Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional
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UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
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Self-Consistent Charge Equilibration Method and Its Application to Au13Nan(n= 1,10) Clusters
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Process-level modelling and optimization to evaluate metal–organic frameworks for post-combustion capture of CO 2
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