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Dramatic Tuning of Carbon Dioxide Uptake via Metal Substitution in a Coordination Polymer with Cylindrical Pores
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Big-Data Science in Porous Materials: Materials Genomics and Machine Learning
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Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019
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cp2k: atomistic simulations of condensed matter systems
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https://doi.org/10.1002/wcms.1159
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Materials Cloud, a platform for open computational science
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Direct Prediction of Phonon Density of States With Euclidean Neural Networks
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First principles phonon calculations in materials science
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Separable dual-space Gaussian pseudopotentials
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Metal–Organic Frameworks in Heterogeneous Catalysis: Recent Progress, New Trends, and Future Perspectives
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Thermal Analysis and Heat Capacity Study of Metal–Organic Frameworks
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Force-Field Prediction of Materials Properties in Metal-Organic Frameworks
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Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M 2 (dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)
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XGBoost: A Scalable Tree Boosting System
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January 2016
Fast Parallel Algorithms for Short-Range Molecular Dynamics
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Predicting Thermal Properties of Crystals Using Machine Learning
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Prediction of Thermal Properties of Zeolites through Machine Learning
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How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids
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Machine Learning Force Fields: Construction, Validation, and Outlook
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A New Equilibrium Shortcut Temperature Swing Adsorption Model for Fast Adsorbent Screening
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Effect of the damping function in dispersion corrected density functional theory
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Generalized Gradient Approximation Made Simple
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Using Machine Learning and Data Mining to Leverage Community Knowledge for the Engineering of Stable Metal–Organic Frameworks
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High-throughput density-functional perturbation theory phonons for inorganic materials
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Performance-Based Screening of Porous Materials for Carbon Capture
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Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces
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