150 “CrystalNets.jl: Identification of Crystal Topologies”
149 “Defective Nature of CdSe Quantum Dots Embedded in Inorganic Matrices”
148 “High-throughput computational screening of nanoporous materials in targeted applications”
147 “How Reproducible are Surface Areas Calculated from the BET Equation?”
146 “Chiral Lanthanum Metal-Organic Framework with Gated CO2 Sorption and Concerted Framework Flexibility”
145 “Tunable acetylene sorption by flexible catenated metal–organic frameworks”
144 “Atomistic Models of Amorphous Metal−Organic Frameworks”
143 “Prediction of Thermal Properties of Zeolites through Machine Learning”
142 “Flexibility of a Metal–Organic Framework Enhances Gas Separation and Enables Quantum Sieving”
141 “Influence of Glass Composition on the Luminescence Mechanisms of CdSe Quantum-Dot-Doped Glasses”
140 ”Identification of a Grotthuss Proton Hopping Mechanism at Protonated Polyhedral Oligomeric Silsesquioxane (POSS)–Water Interface”
139 ”Emergence of Coupled Rotor Dynamics in Metal−Organic Frameworks via Tuned Steric Interactions”
138 ”Open questions on water confined in nanoporous materials”
137 ”Systematic Study of the Thermal Properties of Zeolitic Frameworks”
136 “MechElastic: A Python Library for Analysis of Mechanical and Elastic Properties of Bulk and 2D Materials”
135 “Best practices in machine learning for chemistry”
134 “Melting of hybrid organic–inorganic perovskites”
133 “The changing state of porous materials”
132 “Thermodynamic exploration of xenon/krypton separation based on a high-throughput screening”
131 “Transient Catenation in a Zirconium-Based Metal–Organic Framework and Its Effect on Mechanical Stability and Sorption Properties”
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129
128 “Engineering micromechanics of soft porous crystals for negative gas adsorption”
127 “Machine learning approaches for the prediction of materials properties”
126 “Water Adsorption in Soft and Heterogeneous Nanopores”
125 “Isolating the Role of the Node-Linker Bond in the Compression of UiO-66 Metal–Organic Frameworks”
124 “The rise of preprints in chemistry”
123 “The role of temperature and adsorbate on negative gas adsorption in the mesoporous metal-organic framework DUT-49”
122 “Structure and chemistry of graphene oxide in liquid water from first principles”
121
120 “Ab Initio Molecular Dynamics of CdSe Quantum-Dot-Doped Glasses”
119 “Materials Databases: The Need for Open, Interoperable Databases with Standardized Data and Rich Metadata”
118 “Towards general network architecture design criteria for negative gas adsorption transitions in ultraporous frameworks”
117 “Systematic exploration of the mechanical properties of 13,621 inorganic compounds”
116 “Metal-organic framework crystal-glass composites”
115 “Structure, Dynamics and Thermodynamics of Intruded Electrolytes in ZIF-8”
114
113 “Rich Polymorphism of a Metal-Organic Framework in Pressure-Temperature Space”
112 “Correcting the Scientific Record: Retraction Practices in Chemistry and Materials Science”
111 “Mixed-metal metal–organic frameworks”
110 “MOF Decomposition and Introduction of Repairable Defects Using a Photodegradable Strut”
109 “Pressure promoted low-temperature melting of metal–organic frameworks”
108 “Soft Porous Crystals: Extraordinary Responses to Stimulation”
107 “Ab initio derived force fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs”
106 “Nanoscale Metamaterials: Meta-MOFs and Framework Materials with Anomalous Behavior”
105 “Modelling of framework materials at multiple scales: current practices and open questions”
104 “Rotational Dynamics of Linkers in Metal–Organic Frameworks”
103 “Impacts of the Imidazolate Linker Substitution (CH3, Cl or Br) on the Structural and Adsorptive Properties of ZIF-8”
102 “Emissive Azobenzenes Delivered on a Silver Coordination Polymer”
101 “Adsorption Contraction Mechanics: Understanding Breathing Energetics in Isoreticular Metal-Organic Frameworks”
100 “Negative Hydration Expansion in ZrW₂O₈: Microscopic Mechanism, Spaghetti Dynamics, and Negative Thermal Expansion”
99 “Conformational chiral polymorphism in cis-bis-triphenylphosphine complexes of transition metals”
98 “Structure and Dynamics of Water Confined in Imogolite Nanotubes”
97 “Air separation with graphene mediated by nanowindow-rim concerted motion”
96 “Structure and Dynamics of Solvated Polymers Near a Silica Surface: on the Different Roles Played by Solvent”
95 “Melting of Zeolitic Imidazolate Frameworks with Different Topologies: Insight from First-Principles Molecular Dynamics”
94 “On the use of the IAST method for gas separation studies in porous materials with gate-opening behavior”
93 Polycatenated 2D Hydrogen-Bonded Binary Supramolecular Organic Frameworks (SOFs) with Enhanced Gas Adsorption and Selectivity
92 “Forced intrusion of water and aqueous solutions in microporous materials: from fundamental thermodynamics to energy storage devices”
91 “Liquid metal-organic frameworks”
90 “Predicting the Mechanical Properties of Zeolite Frameworks by Machine Learning”
89 “Molecular Mechanism of Swing Effect in Zeolitic Imidazolate Framework ZIF-8: Continuous Deformation Upon Adsorption”
88 “Recent advances in the computational chemistry of soft porous crystals”
87 “Reproducible Research in Computational Chemistry of Materials”
86 “Macroscopic Simulation of Deformation in Soft Microporous Composites”
85 “Molecular Insight into CO2 “Trapdoor” Adsorption in Zeolite Na-RHO”
84 “Kinetic accessibility of porous materials adsorption sites studied through Lattice Boltzmann method”
83 “Interplay between defects, disorder and flexibility in metal-organic frameworks”
82
81 “Origins of Negative Gas Adsorption”
80 Heterometallic Metal–Organic Frameworks of MOF-5 and UiO-66 Families: Insight from Computational Chemistry
79 “Computational Chemistry Methods for Nanoporous Materials”
78 “Modelling photophysical properties of metal–organic frameworks: a density functional theory based approach”
77 “Microscopic Mechanism of Chiral Induction in a Metal–Organic Framework”
76 “ELATE: An open-source online application for analysis and visualization of elastic tensors”
75 “A pressure-amplifying framework material with negative gas adsorption transitions”
74 “Carbon dioxide transport in molten calcium carbonate occurs through an oxo-Grotthuss mechanism via a pyrocarbonate anion”
73
72 “Encoding complexity within supramolecular analogues of frustrated magnets”
71 “Non-Interpenetrated Metal–Organic Frameworks Based on Copper(II) Paddlewheel and Oligoparaxylene-Isophthalate Linkers: Synthesis, Structure, and Gas Adsorption”
70 “Controlled partial interpenetration in metal–organic frameworks”
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67
66
65 “Defects and Disorder in Metal-Organic Frameworks”
64 “Adsorption deformation of microporous composites”
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61
60 “Softening upon Adsorption in Microporous Materials: A Counterintuitive Mechanical Response”
59
58 “Computational characterization and prediction of metal-organic framework properties”