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Extension of the Universal Force Field to Metal–Organic Frameworks
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inferredcites →https://doi.org/10.1002/(sici)1097-461x(1996)58:2<185::aid-qua7>3.0.co;2-uopenalex-snapshot
Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme
inferredcites →https://doi.org/10.1002/adfm.200600944openalex-snapshot
Microporous Metal–Organic Frameworks with High Gas Sorption and Separation Capacity
inferredcites →https://doi.org/10.1002/adma.201203383openalex-snapshot
MFU‐4 – A Metal‐Organic Framework for Highly Effective H2/D2 Separation
inferredcites →https://doi.org/10.1002/anie.200460712openalex-snapshot
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inferredcites →https://doi.org/10.1002/anie.200462787openalex-snapshot
High H 2 Adsorption in a Microporous Metal–Organic Framework with Open Metal Sites
inferredcites →https://doi.org/10.1002/anie.200601746openalex-snapshot
Molecular Dynamics Simulation of Benzene Diffusion in MOF‐5: Importance of Lattice Dynamics
inferredcites →https://doi.org/10.1002/anie.200601878openalex-snapshot
Metal–Organic Frameworks as Efficient Materials for Drug Delivery
inferredcites →https://doi.org/10.1002/anie.200900378openalex-snapshot
Growth Mechanism of Metal–Organic Frameworks: Insights into the Nucleation by Employing a Step‐by‐Step Route
inferredcites →https://doi.org/10.1002/chem.200305413openalex-snapshot
A Rationale for the Large Breathing of the Porous Aluminum Terephthalate (MIL‐53) Upon Hydration
inferredcites →https://doi.org/10.1002/chem.200401201openalex-snapshot
Synthesis, X‐ray Crystal Structures, and Gas Sorption Properties of Pillared Square Grid Nets Based on Paddle‐Wheel Motifs: Implications for Hydrogen Storage in Porous Materials
inferredcites →https://doi.org/10.1002/chem.201001872openalex-snapshot
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inferredcites →https://doi.org/10.1002/chem.201402244openalex-snapshot
Mechanical Downsizing of a Gadolinium(III)‐based Metal–Organic Framework for Anticancer Drug Delivery
inferredcites →https://doi.org/10.1002/chem.201402895openalex-snapshot
Water‐Stable Zirconium‐Based Metal–Organic Framework Material with High‐Surface Area and Gas‐Storage Capacities
inferredcites →https://doi.org/10.1002/ejic.200700818openalex-snapshot
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inferredcites →https://doi.org/10.1002/jcc.10255openalex-snapshot
Optimized Slater‐type basis sets for the elements 1–118
inferredcites →https://doi.org/10.1002/jcc.20079openalex-snapshot
Classical force field parameters for the heme prosthetic group of cytochrome c
inferredcites →https://doi.org/10.1002/jcc.20648openalex-snapshot
Ab initio parametrized MM3 force field for the metal‐organic framework MOF‐5
inferredcites →https://doi.org/10.1002/jcc.23422openalex-snapshot
Rapid parameterization of small molecules using the force field toolkit
inferredcites →https://doi.org/10.1002/jcc.23877openalex-snapshot
QuickFF: A program for a quick and easy derivation of force fields for metal‐organic frameworks from ab initio input
inferredcites →https://doi.org/10.1002/jcc.540040211openalex-snapshot
CHARMM : A program for macromolecular energy, minimization, and dynamics calculations
inferredcites →https://doi.org/10.1002/pssb.201100634openalex-snapshot
Structural properties of metal‐organic frameworks within the density‐functional based tight‐binding method
inferredcites →https://doi.org/10.1002/pssb.201248460openalex-snapshot
MOF‐FF – A flexible first‐principles derived force field for metal‐organic frameworks
inferredcites →https://doi.org/10.1007/bf02903548openalex-snapshot
Syntheses and structural study of trinuclear iron acetates [Fe3O(CH3COO)6(H2O)3]Cl· 6H2O and [Fe3O(CH3COO)6(H2O)3] [FeCl4]· 2CH3COOH
inferredcites →https://doi.org/10.1016/0166-1280(95)04142-sopenalex-snapshot
A molecular mechanics force field for the cobalt corrinoids
inferredcites →https://doi.org/10.1016/j.cej.2010.10.035openalex-snapshot
Towards rapid computational screening of metal-organic frameworks for carbon dioxide capture: Calculation of framework charges via charge equilibration
inferredcites →https://doi.org/10.1016/j.inoche.2013.05.009openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.jcat.2007.06.004openalex-snapshot
MOFs as catalysts: Activity, reusability and shape-selectivity of a Pd-containing MOF
inferredcites →https://doi.org/10.1016/j.micromeso.2011.12.001openalex-snapshot
MIL-100(V) – A mesoporous vanadium metal organic framework with accessible metal sites
inferredcites →https://doi.org/10.1016/j.micromeso.2012.07.026openalex-snapshot
Modeling flexibility in metal–organic frameworks: Comparison between Density-Functional Tight-Binding and Universal Force Field approaches for bonded interactions
inferredcites →https://doi.org/10.1016/j.micromeso.2014.03.027openalex-snapshot
Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8
inferredcites →https://doi.org/10.1016/j.micromeso.2014.10.031openalex-snapshot
MD simulations of hydrogen diffusion in ZIF-11 with a force field fitted to experimental adsorption data
inferredcites →https://doi.org/10.1016/j.poly.2012.09.064openalex-snapshot
Hydrothermal synthesis and solid-state structure of Tc2(μ-O2CCH3)4Cl2
inferredcites →https://doi.org/10.1016/j.seppur.2007.07.050openalex-snapshot
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inferredcites →https://doi.org/10.1016/s0020-1693(00)81824-1openalex-snapshot
Structural and mass spectral studies on some multiply bonded diosmium tetracarboxylate compounds
inferredcites →https://doi.org/10.1016/s0020-1693(99)00278-9openalex-snapshot
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inferredcites →https://doi.org/10.1021/ar800124uopenalex-snapshot
The Reticular Chemistry Structure Resource (RCSR) Database of, and Symbols for, Crystal Nets
inferredcites →https://doi.org/10.1021/cg500158copenalex-snapshot
Construction and Characterization of Structure Models of Crystalline Porous Polymers
inferredcites →https://doi.org/10.1021/cg5018104openalex-snapshot
Understanding Hydrogen Sorption in In- soc -MOF: A Charged Metal-Organic Framework with Open-Metal Sites, Narrow Channels, and Counterions
inferredcites →https://doi.org/10.1021/cm020103bopenalex-snapshot
3-D Coordination Network Structures Constructed from [W6S8(CN)6]6- Anions
inferredcites →https://doi.org/10.1021/cm1008587openalex-snapshot
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inferredcites →https://doi.org/10.1021/cm2004352openalex-snapshot
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inferredcites →https://doi.org/10.1021/cm502304eopenalex-snapshot
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inferredcites →https://doi.org/10.1021/cm502594jopenalex-snapshot
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inferredcites →https://doi.org/10.1021/cm504350qopenalex-snapshot
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inferredcites →https://doi.org/10.1021/cm901983aopenalex-snapshot
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inferredcites →https://doi.org/10.1021/cr200101dopenalex-snapshot
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inferredcites →https://doi.org/10.1021/cr200167vopenalex-snapshot
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inferredcites →https://doi.org/10.1021/cr200174wopenalex-snapshot
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inferredcites →https://doi.org/10.1021/cr200179uopenalex-snapshot
Postsynthetic Methods for the Functionalization of Metal–Organic Frameworks
inferredcites →https://doi.org/10.1021/cr200190sopenalex-snapshot
Metal–Organic Frameworks for Separations
inferredcites →https://doi.org/10.1021/cr200256vopenalex-snapshot
Metal–Organic Frameworks in Biomedicine
inferredcites →https://doi.org/10.1021/cr200274sopenalex-snapshot
Hydrogen Storage in Metal–Organic Frameworks
inferredcites →https://doi.org/10.1021/cr2003147openalex-snapshot
Homochiral Metal–Organic Frameworks for Asymmetric Heterogeneous Catalysis
inferredcites →https://doi.org/10.1021/cr200324topenalex-snapshot
Metal–Organic Framework Materials as Chemical Sensors
inferredcites →https://doi.org/10.1021/cr2003272openalex-snapshot
Carbon Dioxide Capture in Metal–Organic Frameworks
inferredcites →https://doi.org/10.1021/cr400005fopenalex-snapshot
Development of Computational Methodologies for Metal–Organic Frameworks and Their Application in Gas Separations
inferredcites →https://doi.org/10.1021/ct300172mopenalex-snapshot
Ab Initio Parametrized Force Field for the Flexible Metal–Organic Framework MIL-53(Al)
inferredcites →https://doi.org/10.1021/ct500094wopenalex-snapshot
Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks
inferredcites →https://doi.org/10.1021/ct500515hopenalex-snapshot
Transferable Force Field for Metal–Organic Frameworks from First-Principles: BTW-FF
inferredcites →https://doi.org/10.1021/ic00068a012openalex-snapshot
Application of a universal force field to metal complexes
inferredcites →https://doi.org/10.1021/ic034646eopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ic050064gopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ic0602650openalex-snapshot
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inferredcites →https://doi.org/10.1021/ic061680vopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ic100749kopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ic200381fopenalex-snapshot
Investigation of Porous Ni-Based Metal–Organic Frameworks Containing Paddle-Wheel Type Inorganic Building Units via High-Throughput Methods
inferredcites →https://doi.org/10.1021/ic5006456openalex-snapshot
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inferredcites →https://doi.org/10.1021/j100364a008openalex-snapshot
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inferredcites →https://doi.org/10.1021/ja00051a040openalex-snapshot
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
inferredcites →https://doi.org/10.1021/ja00051a041openalex-snapshot
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inferredcites →https://doi.org/10.1021/ja00051a042openalex-snapshot
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inferredcites →https://doi.org/10.1021/ja00124a002openalex-snapshot
A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
inferredcites →https://doi.org/10.1021/ja00205a001openalex-snapshot
Molecular mechanics. The MM3 force field for hydrocarbons. 1
inferredcites →https://doi.org/10.1021/ja00467a001openalex-snapshot
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inferredcites →https://doi.org/10.1021/ja0276974openalex-snapshot
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inferredcites →https://doi.org/10.1021/ja064343uopenalex-snapshot
Synthesis of MIL-102, a Chromium Carboxylate Metal−Organic Framework, with Gas Sorption Analysis
inferredcites →https://doi.org/10.1021/ja1027925openalex-snapshot
Highly-Selective and Reversible O 2 Binding in Cr 3 (1,3,5-benzenetricarboxylate) 2
inferredcites →https://doi.org/10.1021/ja2055935openalex-snapshot
Reconciling the Discrepancies between Crystallographic Porosity and Guest Access As Exemplified by Zn-HKUST-1
inferredcites →https://doi.org/10.1021/ja2100615openalex-snapshot
Molecular-Level Characterization of the Breathing Behavior of the Jungle-Gym-type DMOF-1 Metal–Organic Framework
inferredcites →https://doi.org/10.1021/ja806624jopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ja809590nopenalex-snapshot
Highly Porous and Robust 4,8-Connected Metal−Organic Frameworks for Hydrogen Storage
inferredcites →https://doi.org/10.1021/ja981669xopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ja9912675openalex-snapshot
Remarkable Effects of Axial π* Coordination on the Cr−Cr Quadruple Bond in Dichromium Paddlewheel Complexes
inferredcites →https://doi.org/10.1021/ja9923686openalex-snapshot
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inferredcites →https://doi.org/10.1021/jp103785uopenalex-snapshot
Zeolitic Imidazolate Frameworks as H2 Adsorbents: Ab Initio Based Grand Canonical Monte Carlo Simulation
inferredcites →https://doi.org/10.1021/jp104441dopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp1094068openalex-snapshot
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inferredcites →https://doi.org/10.1021/jp201599topenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp210985aopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp303790ropenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp3052938openalex-snapshot
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inferredcites →https://doi.org/10.1021/jp3056366openalex-snapshot
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inferredcites →https://doi.org/10.1021/jp307972ropenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp3108182openalex-snapshot
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inferredcites →https://doi.org/10.1021/jp4006422openalex-snapshot
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inferredcites →https://doi.org/10.1021/jp410282mopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp507643vopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp510415hopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp511674wopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp5123486openalex-snapshot
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inferredcites →https://doi.org/10.1021/jp807487fopenalex-snapshot
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inferredcites →https://doi.org/10.1021/la803085hopenalex-snapshot
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inferredcites →https://doi.org/10.1038/205694a0openalex-snapshot
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inferredcites →https://doi.org/10.1038/46248openalex-snapshot
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inferredcites →https://doi.org/10.1038/nature01650openalex-snapshot
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inferredcites →https://doi.org/10.1038/nature02311openalex-snapshot
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inferredcites →https://doi.org/10.1038/nchem.1192openalex-snapshot
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inferredcites →https://doi.org/10.1038/nmat2445openalex-snapshot
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inferredcites →https://doi.org/10.1038/srep00921openalex-snapshot
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inferredcites →https://doi.org/10.1039/b201381aopenalex-snapshot
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inferredcites →https://doi.org/10.1039/b804680hopenalex-snapshot
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inferredcites →https://doi.org/10.1039/b904280fopenalex-snapshot
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inferredcites →https://doi.org/10.1039/c0cc05419dopenalex-snapshot
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inferredcites →https://doi.org/10.1039/c0cs00147copenalex-snapshot
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inferredcites →https://doi.org/10.1039/c1cc11107hopenalex-snapshot
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inferredcites →https://doi.org/10.1039/c1cs15055copenalex-snapshot
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inferredcites →https://doi.org/10.1039/c1nj20202bopenalex-snapshot
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inferredcites →https://doi.org/10.1039/c2cc16235kopenalex-snapshot
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inferredcites →https://doi.org/10.1039/c2jm15778kopenalex-snapshot
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inferredcites →https://doi.org/10.1039/c3cp55416copenalex-snapshot
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inferredcites →https://doi.org/10.1039/c3cs60028aopenalex-snapshot
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inferredcites →https://doi.org/10.1039/c3dt53437eopenalex-snapshot
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inferredcites →https://doi.org/10.1039/c3sc52633jopenalex-snapshot
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inferredcites →https://doi.org/10.1039/c3ta13073hopenalex-snapshot
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inferredcites →https://doi.org/10.1039/c4cc08136fopenalex-snapshot
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inferredcites →https://doi.org/10.1039/c4ce01265hopenalex-snapshot
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inferredcites →https://doi.org/10.1039/c4sc00265bopenalex-snapshot
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inferredcites →https://doi.org/10.1039/c4ta00253aopenalex-snapshot
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inferredcites →https://doi.org/10.1039/c4ta07115hopenalex-snapshot
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inferredcites →https://doi.org/10.1039/ft9959101741openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.1553979openalex-snapshot
Cell multipole method for molecular simulations in bulk and confined systems
inferredcites →https://doi.org/10.1063/1.466059openalex-snapshot
Relativistic regular two-component Hamiltonians
inferredcites →https://doi.org/10.1063/1.467943openalex-snapshot
Relativistic total energy using regular approximations
inferredcites →https://doi.org/10.1063/1.478813openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.4914903openalex-snapshot
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inferredcites →https://doi.org/10.1080/0892702031000104887openalex-snapshot
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inferredcites →https://doi.org/10.1103/physreva.38.3098openalex-snapshot
Density-functional exchange-energy approximation with correct asymptotic behavior
inferredcites →https://doi.org/10.1103/physrevb.33.8800openalex-snapshot
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inferredcites →https://doi.org/10.1107/s0108768102003890openalex-snapshot
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inferredcites →https://doi.org/10.1109/5992.998641openalex-snapshot
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inferredcites →https://doi.org/10.1126/science.1067208openalex-snapshot
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inferredcites →https://doi.org/10.1126/science.283.5405.1148openalex-snapshot
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inferredcites →https://doi.org/10.1155/2010/178034openalex-snapshot
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inferredcites →https://doi.org/10.1524/zkri.220.5.552.65070openalex-snapshot
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inferredcites →https://doi.org/10.1590/s0103-50532009000700002openalex-snapshot
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What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9783527693078.ch25openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/adfm.201908004openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/adfm.201909062openalex-snapshot
The Chemistry of Reticular Framework Nanoparticles: MOF, ZIF, and COF Materials
inferred← citeshttps://doi.org/10.1002/adfm.202006924openalex-snapshot
Highly CO2 Selective Metal–Organic Framework Membranes with Favorable Coulombic Effect
inferred← citeshttps://doi.org/10.1002/adfm.202308130openalex-snapshot
Exploring the Structural, Dynamic, and Functional Properties of Metal‐Organic Frameworks through Molecular Modeling
inferred← citeshttps://doi.org/10.1002/adma.201901744openalex-snapshot
Rising Up: Hierarchical Metal–Organic Frameworks in Experiments and Simulations
inferred← citeshttps://doi.org/10.1002/adma.202405532openalex-snapshot
Computational Simulations of Metal–Organic Frameworks to Enhance Adsorption Applications
inferred← citeshttps://doi.org/10.1002/adma.202412005openalex-snapshot
Computational Modeling of Reticular Materials: The Past, the Present, and the Future
inferred← citeshttps://doi.org/10.1002/admi.70567openalex-snapshot
Framework Flexibility on Water Sorption and Transport in ZIF‐90: Insights from Neural‐Network Molecular Dynamics
inferred← citeshttps://doi.org/10.1002/adsu.202300269openalex-snapshot
Biodegradable Polymer‐Metal‐Organic Framework (MOF) Composites for Controlled and Sustainable Pesticide Delivery
inferred← citeshttps://doi.org/10.1002/adts.201900113openalex-snapshot
MPMC and MCMD: Free High‐Performance Simulation Software for Atomistic Systems
inferred← citeshttps://doi.org/10.1002/adts.201900135openalex-snapshot
Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials
inferred← citeshttps://doi.org/10.1002/advs.202201559openalex-snapshot
Discovery of High‐Performing Metal–Organic Frameworks for On‐Board Methane Storage and Delivery via LNG–ANG Coupling: High‐Throughput Screening, Machine Learning, and Experimental Validation
inferred← citeshttps://doi.org/10.1002/ange.202004239openalex-snapshot
Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems
inferred← citeshttps://doi.org/10.1002/ange.202106721openalex-snapshot
High‐Throughput Computational Evaluation of Low Symmetry Pd 2 L 4 Cages to Aid in System Design**
inferred← citeshttps://doi.org/10.1002/ange.202217987openalex-snapshot
Tetramine Aspect Ratio and Flexibility Determine Framework Symmetry for Zn8L6Self‐Assembled Structures
inferred← citeshttps://doi.org/10.1002/ange.202505883openalex-snapshot
Auxiliary Ligand‐Coordinated Nanoconfined Hydrophobic Microenvironments in Nickel(II)–Acetylide Framework for Enhanced CO 2 Photoreduction
inferred← citeshttps://doi.org/10.1002/anie.202004239openalex-snapshot
Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems
inferred← citeshttps://doi.org/10.1002/anie.202106721openalex-snapshot
High‐Throughput Computational Evaluation of Low Symmetry Pd 2 L 4 Cages to Aid in System Design**
inferred← citeshttps://doi.org/10.1002/anie.202217987openalex-snapshot
Tetramine Aspect Ratio and Flexibility Determine Framework Symmetry for Zn8L6Self‐Assembled Structures
inferred← citeshttps://doi.org/10.1002/anie.202505883openalex-snapshot
Auxiliary Ligand‐Coordinated Nanoconfined Hydrophobic Microenvironments in Nickel(II)–Acetylide Framework for Enhanced CO 2 Photoreduction
inferred← citeshttps://doi.org/10.1002/chem.201804312openalex-snapshot
A Dynamically Stabilized Single‐Nickel Electrocatalyst for Selective Reduction of Oxygen to Hydrogen Peroxide
inferred← citeshttps://doi.org/10.1002/chem.201903630openalex-snapshot
Inside/Outside: Post‐Synthetic Modification of the Zr‐Benzophenonedicarboxylate Metal–Organic Framework
inferred← citeshttps://doi.org/10.1002/chem.202403336openalex-snapshot
A Combined Experimental and Computational Exploration of Heteroleptic cis ‐Pd 2 L 2 L’ 2 Coordination Cages through Geometric Complementarity
inferred← citeshttps://doi.org/10.1002/cssc.201702289openalex-snapshot
Efficiently Exploring Adsorption Space to Identify Privileged Adsorbents for Chemical Separations of a Diverse Set of Molecules
inferred← citeshttps://doi.org/10.1002/cssc.202200174openalex-snapshot
Mechanism of Preferential Hydrogenation of Hydroxymethyl Group to Aldehyde Group in 5‐Hydroxymethylfurfural over W2C‐Based Catalyst
inferred← citeshttps://doi.org/10.1002/eem2.12051openalex-snapshot
Computational Studies of Photocatalysis with Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1002/ejic.201600695openalex-snapshot
Olefin/Paraffin Separation Potential of ZIF‐9 and ZIF‐71: A Combined Experimental and Theoretical Study
inferred← citeshttps://doi.org/10.1002/ejic.201700955openalex-snapshot
Benzyl Dihydrazone versus Thiosemicarbazone Schiff Base: Effects on the Supramolecular Arrangement of Cobalt Thiocyanate Complexes and the Generation of CoN6 and CoN4S2 Coordination Spheres
inferred← citeshttps://doi.org/10.1002/jcc.23877openalex-snapshot
QuickFF: A program for a quick and easy derivation of force fields for metal‐organic frameworks from ab initio input
inferred← citeshttps://doi.org/10.1002/jcc.24309openalex-snapshot
Automatic molecular structure perception for the universal force field
inferred← citeshttps://doi.org/10.1002/jcc.25173openalex-snapshot
Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal–organic frameworks
inferred← citeshttps://doi.org/10.1002/mco2.70692openalex-snapshot
The Application of Metal–Organic Frameworks as Drug Delivery Systems: From the Perspective of Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1002/pssb.70336openalex-snapshot
Thermal Stability, Negative Thermal Expansion, and Pore Accessibility of HKUST‐1 From M3GNet Machine Learning Molecular Dynamics
inferred← citeshttps://doi.org/10.1002/smll.202405087openalex-snapshot
Accelerating Discovery of Water Stable Metal−Organic Frameworks by Machine Learning
inferred← citeshttps://doi.org/10.1002/wcms.1363openalex-snapshot
On flexible force fields for metal–organic frameworks: Recent developments and future prospects
inferred← citeshttps://doi.org/10.1002/wcms.1656openalex-snapshot
Universal QM / MM approaches for general nanoscale applications
inferred← citeshttps://doi.org/10.1007/978-3-319-28275-6_64-1openalex-snapshot
NMR Screening of mSin3B Binding Compounds for the Interaction Inhibition with a Neural Repressor, NRSF/REST
inferred← citeshttps://doi.org/10.1007/978-3-319-28388-3_64openalex-snapshot
NMR Screening of mSin3B Binding Compounds for the Interaction Inhibition with a Neural Repressor, NRSF/REST
inferred← citeshttps://doi.org/10.1007/978-981-99-8242-4_41-1openalex-snapshot
Crystal Topology for the Study and Design of Metal-Organic and Covalent-Organic Frameworks
inferred← citeshttps://doi.org/10.1007/s00604-023-05829-5openalex-snapshot
Detection of nitrofurazone with metal–organic frameworks and reduced graphene oxide composites: insights from molecular dynamics simulations
inferred← citeshttps://doi.org/10.1007/s00894-016-2949-5openalex-snapshot
Molecular modeling of zinc paddlewheel molecular complexes and the pores of a flexible metal organic framework
inferred← citeshttps://doi.org/10.1007/s00894-026-06866-6openalex-snapshot
DFT-guided Lennard–Jones parametrization for accurate $$\text {CO}_{2}$$, $$\text {N}_{2}$$, and $$\text {CH}_{4}$$ adsorption in MoOFOUR-1-Ni
inferred← citeshttps://doi.org/10.1007/s10450-026-00697-wopenalex-snapshot
Interplay between CO₂ adsorption strength and molecular mobility in MOF-303: a grand canonical monte carlo and molecular dynamics study
inferred← citeshttps://doi.org/10.1007/s10822-018-0158-2openalex-snapshot
Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods
inferred← citeshttps://doi.org/10.1007/s10853-024-09744-9openalex-snapshot
Computational screening of metal–organic frameworks for separation of CO2 and N2 from wet flue gas
inferred← citeshttps://doi.org/10.1007/s11664-020-08563-3openalex-snapshot
Understanding Na-Ion Transport in NaxV4O10 Electrode Material for Sodium-Ion Batteries
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12343-1openalex-snapshot
Advances in Molecular Simulation
inferred← citeshttps://doi.org/10.1016/b978-0-12-805057-6.00003-xopenalex-snapshot
Modeling of Diffusion in MOFs
inferred← citeshttps://doi.org/10.1016/b978-0-443-33959-2.00011-3openalex-snapshot
Harnessing bioinformatics for secondary metabolite discovery and analysis
inferred← citeshttps://doi.org/10.1016/j.apenergy.2022.119156openalex-snapshot
Experimental studies, molecular simulation and process modelling\simulation of adsorption-based post-combustion carbon capture for power plants: A state-of-the-art review
inferred← citeshttps://doi.org/10.1016/j.bcab.2022.102554openalex-snapshot
Physiological and molecular modeling investigations of the relationship between sulfate and chromium VI uptake in Vicia faba L.
inferred← citeshttps://doi.org/10.1016/j.ccr.2015.08.001openalex-snapshot
Computational characterization and prediction of metal–organic framework properties
inferred← citeshttps://doi.org/10.1016/j.ccr.2018.10.002openalex-snapshot
Metal–organic frameworks in Germany: From synthesis to function
inferred← citeshttps://doi.org/10.1016/j.ccr.2019.03.008openalex-snapshot
Elucidation of flexible metal-organic frameworks: Research progresses and recent developments
inferred← citeshttps://doi.org/10.1016/j.ccr.2020.213470openalex-snapshot
Recent advances, opportunities, and challenges in high-throughput computational screening of MOFs for gas separations
inferred← citeshttps://doi.org/10.1016/j.ccr.2026.217825openalex-snapshot
Reaction mechanisms and rational design of MOF catalysts: insights from microscopic simulations
inferred← citeshttps://doi.org/10.1016/j.cej.2026.182853openalex-snapshot
AI-assisted design of metal-organic frameworks for hydrogen storage: From databases to generative models
inferred← citeshttps://doi.org/10.1016/j.ceja.2026.101085openalex-snapshot
Fabrication of quaternary Ag/BiOBr@Bi2MoO6/ZnO/g-C3N4 composite for direct Red 23 dye removal from water
inferred← citeshttps://doi.org/10.1016/j.cejgas.2026.100025openalex-snapshot
High-throughput computational screening of metal organic frameworks (MOFs) for CO2 selective separations: trends, challenges, and future perspectives
inferred← citeshttps://doi.org/10.1016/j.ces.2024.120233openalex-snapshot
Understanding the adsorption properties of CO2 and N2 by a typical MOF structure: Molecular dynamics and weak interaction visualization
inferred← citeshttps://doi.org/10.1016/j.chemphys.2017.05.009openalex-snapshot
Theoretical study of carbon dioxide adsorption and diffusion in MIL-127(Fe) metal organic framework
inferred← citeshttps://doi.org/10.1016/j.chempr.2017.12.025openalex-snapshot
Xenon Gas Separation and Storage Using Metal-Organic Frameworks
inferred← citeshttps://doi.org/10.1016/j.cjche.2020.08.048openalex-snapshot
Molecular dynamics simulation of small gas molecule permeation through CAU-1 membrane
inferred← citeshttps://doi.org/10.1016/j.commatsci.2022.111202openalex-snapshot
Design of new porous supramolecular arrays from flavyliums derivative linker. A theoretical assemble toward surface properties
inferred← citeshttps://doi.org/10.1016/j.commatsci.2025.114363openalex-snapshot
Automated force field parametrization for amino acid-based MOFs: Validation on a ZnGlyPyr prototype
inferred← citeshttps://doi.org/10.1016/j.crci.2015.07.013openalex-snapshot
Role of molecular simulations in the structure exploration of Metal-Organic Frameworks: Illustrations through recent advances in the field
inferred← citeshttps://doi.org/10.1016/j.fuel.2023.128757openalex-snapshot
Accelerating the discovery of acid gas-selective MOFs for natural gas purification: A combination of machine learning and molecular fingerprint
inferred← citeshttps://doi.org/10.1016/j.icheatmasstransfer.2026.111174openalex-snapshot
Molecular dynamics study on the mechanism of enhanced evaporation by intrinsically porous MOF nanocoatings
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2024.129675openalex-snapshot
A novel synergistic enzyme-antibiotic therapy with immobilization of mycobacteriophage Lysin B enzyme onto Rif@UiO-66 nanocomposite for enhanced inhaled anti-TB therapy; Nanoenzybiotics approach
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2022.09.166openalex-snapshot
Computational insights into the energy storage of ultraporous MOFs NU-1501-M (M = Al or Fe): Protonization revealing and performance improving by decoration of superalkali clusters
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2021.127347openalex-snapshot
Nanofibrous membranes comprising intrinsically microporous polyimides with embedded metal–organic frameworks for capturing volatile organic compounds
inferred← citeshttps://doi.org/10.1016/j.jmgm.2017.08.023openalex-snapshot
IM-UFF: Extending the universal force field for interactive molecular modeling
inferred← citeshttps://doi.org/10.1016/j.jphotobiol.2018.08.005openalex-snapshot
Light induced DNA-functionalized TiO2 nanocrystalline interface: Theoretical and experimental insights towards DNA damage detection
inferred← citeshttps://doi.org/10.1016/j.jwpe.2020.101180openalex-snapshot
Experimental and molecular dynamics study on dye removal from water by a graphene oxide-copper-metal organic framework nanocomposite
inferred← citeshttps://doi.org/10.1016/j.jwpe.2026.109612openalex-snapshot
Assessment of CeO2/g-C3N4/BiOBr nanocomposite performance for removing Direct Red 23 from water
inferred← citeshttps://doi.org/10.1016/j.matt.2023.03.009openalex-snapshot
A database of ultrastable MOFs reassembled from stable fragments with machine learning models
inferred← citeshttps://doi.org/10.1016/j.matt.2025.102140openalex-snapshot
CoRE MOF DB: A curated experimental metal-organic framework database with machine-learned properties for integrated material-process screening
inferred← citeshttps://doi.org/10.1016/j.mattod.2025.10.017openalex-snapshot
The evolution of MOF discovery for CO2 capture: From high-throughput screening to AI design and automated laboratories
inferred← citeshttps://doi.org/10.1016/j.memsci.2021.119742openalex-snapshot
Coulombic effect on permeation of CO2 in metal-organic framework membranes
inferred← citeshttps://doi.org/10.1016/j.memsci.2022.121312openalex-snapshot
UiO-66-(COONa)2 membrane with programmable ionic channels for lithium ion-selective transport
inferred← citeshttps://doi.org/10.1016/j.molliq.2019.04.068openalex-snapshot
Development of a MOF-FF-compatible interaction model for liquid methanol and Cl− in methanol
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.122731openalex-snapshot
A molecular dynamic insight into CO2 diffusion of type III porous liquids
inferred← citeshttps://doi.org/10.1016/j.molliq.2026.129424openalex-snapshot
Adsorption and dynamics of diclofenac derivatives in modified γ-Cyclodextrin MOFs: A comprehensive computational study
inferred← citeshttps://doi.org/10.1016/j.molliq.2026.129853openalex-snapshot
Molecular insights into the encapsulation and dynamics of ursodeoxycholic acid in the γ-cyclodextrin-based MOF
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.138982openalex-snapshot
Preparation, characterization, and anticancer evaluation of polydatin conjugated with zinc MOF and encapsulated by liponiosomes as a potential nanotool-induce apoptosis
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2024.108286openalex-snapshot
Enhancing lithium sulfide batteries with ZIF-8: Molecular dynamics simulation investigates separator and interlayer role
inferred← citeshttps://doi.org/10.1016/j.poly.2022.116041openalex-snapshot
A contemporary report on explications of flexible metal-organic frameworks with regards to structural simulation, dynamics and material applications
inferred← citeshttps://doi.org/10.1016/j.seppur.2025.131646openalex-snapshot
Interactions between absorbed components of various CO2/N2 mixtures over MOF-5: Molecular dynamics simulation and density functional theory calculation
inferred← citeshttps://doi.org/10.1016/j.tetlet.2017.04.088openalex-snapshot
Hybrid computational approaches for deriving quantum mechanical insights into metal–organic frameworks
inferred← citeshttps://doi.org/10.1016/j.trechm.2021.04.003openalex-snapshot
Towards modeling spatiotemporal processes in metal–organic frameworks
inferred← citeshttps://doi.org/10.1021/acs.chemmater.0c00744openalex-snapshot
Large-Scale Free Energy Calculations on a Computational Metal–Organic Frameworks Database: Toward Synthetic Likelihood Predictions
inferred← citeshttps://doi.org/10.1021/acs.chemmater.2c01528openalex-snapshot
Modeling the Effect of Defects and Disorder in Amorphous Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acs.chemmater.5c00129openalex-snapshot
Data-Driven Insights on the Impact of Functionalization on Metal–Organic Framework Free Energies
inferred← citeshttps://doi.org/10.1021/acs.chemmater.5c00527openalex-snapshot
Deciphering Self-Assembly Mechanisms of IRMOF- n -Inspired Three-Dimensional Cubic-Symmetry Nanoporous Crystals from Multiscale Simulations
inferred← citeshttps://doi.org/10.1021/acs.chemmater.5c00855openalex-snapshot
Unraveling Guest-Induced Structural Transition in a Flexible Metal–Organic Framework for C4 Alkane/Alkene Separation
inferred← citeshttps://doi.org/10.1021/acs.chemmater.5c01410openalex-snapshot
Interactions of Common Synthesis Solvents with MOFs Studied via Free Energies of Solvation: Implications on Stability and Polymorph Selection
inferred← citeshttps://doi.org/10.1021/acs.chemmater.5c02310openalex-snapshot
Guiding the Design of Multifunctional Covalent Organic Frameworks: High-Throughput Screening of Thermal and Mechanical Properties
inferred← citeshttps://doi.org/10.1021/acs.chemmater.6b02994openalex-snapshot
Computational Chemistry Methods for Nanoporous Materials
inferred← citeshttps://doi.org/10.1021/acs.chemmater.6c00169openalex-snapshot
Transferable Neural Network Potential for Elastic and Vibrational Properties of Carbon, Hydrogen, Oxygen, and Nitrogen-Based Two Dimensional Covalent Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acs.chemmater.7b04287openalex-snapshot
How Reproducible Are Isotherm Measurements in Metal–Organic Frameworks?
inferred← citeshttps://doi.org/10.1021/acs.chemrev.0c01266openalex-snapshot
Performance-Based Screening of Porous Materials for Carbon Capture
inferred← citeshttps://doi.org/10.1021/acs.chemrev.3c00450openalex-snapshot
Engineered Nanoporous Frameworks for Adsorption Cooling Applications
inferred← citeshttps://doi.org/10.1021/acs.iecr.0c04836openalex-snapshot
Screening and Improving Porous Materials for Ultradeep Desulfurization of Gasoline
inferred← citeshttps://doi.org/10.1021/acs.iecr.1c04121openalex-snapshot
Unraveling the Role of Chemistry and Topology of MOFs in Psoralen Adsorption
inferred← citeshttps://doi.org/10.1021/acs.iecr.7b00808openalex-snapshot
Leveraging Cheminformatics Strategies for Inorganic Discovery: Application to Redox Potential Design
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.2c01171openalex-snapshot
Understanding the Structural Collapse during Activation of Metal–Organic Frameworks with Copper Paddlewheels
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5b00689openalex-snapshot
Ab InitioStudy of the Adsorption of Small Molecules on Metal–Organic Frameworks with Oxo-centered Trimetallic Building Units: The Role of the Undercoordinated Metal Ion
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00411openalex-snapshot
Three-Dimensional Convolutional Neural Networks and a Cross-Docked Data Set for Structure-Based Drug Design
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c01124openalex-snapshot
Parametrization of Nonbonded Force Field Terms for Metal–Organic Frameworks Using Machine Learning Approach
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00098openalex-snapshot
Integration of Ligand Field Molecular Mechanics in Tinker
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00832openalex-snapshot
A Universal Force Field for Materials, Periodic GFN-FF: Implementation and Examination
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00010openalex-snapshot
Combined Deep Learning and Classical Potential Approach for Modeling Diffusion in UiO-66
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00495openalex-snapshot
DFT-Quality Adsorption Simulations in Metal–Organic Frameworks Enabled by Machine Learning Potentials
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00693openalex-snapshot
Guide for Nonequilibrium Molecular Dynamics Simulations of Organic Solvent Transport in Nanopores: The Case of 2D MXene Membranes
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b01237openalex-snapshot
Development of a True Transition State Force Field from Quantum Mechanical Calculations
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00641openalex-snapshot
Refining a Generic Force Field for Predicting Phase Transitions in Wine-Rack Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00664openalex-snapshot
Extension of the Universal Force Field for Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00862openalex-snapshot
MODEX: A Modular and Extensible Force Field for Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00310openalex-snapshot
Flexible Force Field Parameterization through Fitting on the Ab Initio-Derived Elastic Tensor
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01041openalex-snapshot
Ab Initio Derived Force Fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01297openalex-snapshot
Modeling the Structural and Thermal Properties of Loaded Metal–Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b00076openalex-snapshot
Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acs.jpcb.3c04155openalex-snapshot
Storage and Diffusion of Carbon Dioxide in the Metal Organic Framework MOF-5─A Semi-empirical Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1021/acs.jpcb.7b03589openalex-snapshot
QM/MM Calculation of the Enzyme Catalytic Cycle Mechanism for Copper- and Zinc-Containing Superoxide Dismutase
inferred← citeshttps://doi.org/10.1021/acs.jpcb.8b08094openalex-snapshot
Enabling Computational Design of ZIFs Using ReaxFF
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c08617openalex-snapshot
Efficient Calculation of Small Molecule Binding in Metal–Organic Frameworks and Porous Organic Cages
inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c03145openalex-snapshot
Simulation Meets Experiment: Unraveling the Properties of Water in Metal–Organic Frameworks through Vibrational Spectroscopy
inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c04417openalex-snapshot
Computational Characterization of Adsorptive Desulfurization Using Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c04620openalex-snapshot
Calculation and Measurement of Salt Loading in Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acs.jpcc.3c04845openalex-snapshot
Does Mixed Linker-Induced Surface Heterogeneity Impact the Accuracy of IAST Predictions in UiO-66-NH2?
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b12331openalex-snapshot
Model Study of Thermoresponsive Behavior of Metal–Organic Frameworks Modulated by Linker Functionalization
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5c01483openalex-snapshot
Facilitating Screening of MOFs for Mixed Matrix Membranes Using Machine Learning and the Maxwell Model
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5c01510openalex-snapshot
Pressure-Induced Amorphization of ZIF-8: Deciphering the Role of Atomic Charge Assignments and Adsorbed CH4 Molecules through Atomistic Insights
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5c01522openalex-snapshot
Simulation of Hydrogen Storage in MOF-5 and Li-MOF-5 by Ring Polymer Molecular Dynamics on Self-Consistently Fine-Tuned Machine-Learned Interatomic Potentials
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5c04020openalex-snapshot
Comparing Classical and Machine Learning Force Fields for Modeling Deformation of Metal–Organic Frameworks Relevant for Direct Air Capture
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5c04714openalex-snapshot
Design Strategy for Metal–Organic Frameworks-Based Mixed Matrix Membranes Incorporating Polymer Infiltration
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5c05656openalex-snapshot
Combining Machine-Learning and Classical Potentials for Grand Canonical Monte Carlo Simulation of Chemisorption
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b02235openalex-snapshot
CO2 Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba)
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b04422openalex-snapshot
Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b12052openalex-snapshot
Polarizable Force Fields for CO2 and CH4 Adsorption in M-MOF-74
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b04860openalex-snapshot
Molecular Insight into Assembly Mechanisms of Porous Aromatic Frameworks
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b04413openalex-snapshot
Rapid Prediction of Adsorption Isotherms of a Diverse Range of Molecules in Hyper-Cross-Linked Polymers
inferred← citeshttps://doi.org/10.1021/acs.jpclett.6b02532openalex-snapshot
Force-Field Prediction of Materials Properties in Metal-Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acs.langmuir.0c02434openalex-snapshot
Understanding CO2/CH4 Separation in Pristine and Defective 2D MOF CuBDC Nanosheets via Nonequilibrium Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/acs.langmuir.4c03126openalex-snapshot
Metal–Organic Frameworks through the Lens of Artificial Intelligence: A Comprehensive Review
inferred← citeshttps://doi.org/10.1021/acs.langmuir.5c04277openalex-snapshot
Understanding the Carbon Dioxide Binding Potential Landscape near Open Metal Sites in M-MOF-74 (M = Mg, Mn, Fe, Ni, Zn)
inferred← citeshttps://doi.org/10.1021/acs.langmuir.7b02016openalex-snapshot
Experimental and Theoretical Analysis of the Influence of Different Linker Molecules in Imidazolate Frameworks Potsdam (IFP-n) on the Separation of Olefin–Paraffin Mixtures
inferred← citeshttps://doi.org/10.1021/acs.macromol.1c00860openalex-snapshot
Atomistic Modeling of PEDOT:PSS Complexes II: Force Field Parameterization
inferred← citeshttps://doi.org/10.1021/acs.nanolett.6c00988openalex-snapshot
Rapid Water Diffusion through Extended Networks in MOFs
inferred← citeshttps://doi.org/10.1021/acs.nanolett.6c01964openalex-snapshot
Linker Rotational Dynamics as a Hidden Dimension to Suppress and Tailor Heat Transport in Flexible Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acsaem.6c00282openalex-snapshot
Elucidating Transport Mechanisms of a Lithium Salt in the MOF UiO-66
inferred← citeshttps://doi.org/10.1021/acsami.0c15395openalex-snapshot
A Rational Design of Microporous Nitrogen-Rich Lanthanide Metal–Organic Frameworks for CO2/CH4 Separation
inferred← citeshttps://doi.org/10.1021/acsami.1c13786openalex-snapshot
Rapid Screening of Metal–Organic Frameworks for Propane/Propylene Separation by Synergizing Molecular Simulation and Machine Learning
inferred← citeshttps://doi.org/10.1021/acsami.2c16726openalex-snapshot
Adapting UFF4MOF for Heterometallic Rare-Earth Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acsami.2c17313openalex-snapshot
Insights and Heuristics for Predicting Diffusion Rates of Chemical Warfare Agents in Zirconium Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acsami.3c07770openalex-snapshot
Sub-Micrometer Phonon Mean Free Paths in Metal–Organic Frameworks Revealed by Machine Learning Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acsami.4c13250openalex-snapshot
MOFs with the Stability for Practical Gas Adsorption Applications Require New Design Rules
inferred← citeshttps://doi.org/10.1021/acsami.6c03219openalex-snapshot
Impact of Linker Defects on the Dielectric Properties of the Metal-Organic Framework HKUST-1: Insights from Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acsami.8b14756openalex-snapshot
High-Throughput Screening of Metal–Organic Frameworks for Macroscale Heteroepitaxial Alignment
inferred← citeshttps://doi.org/10.1021/acsanm.5c02933openalex-snapshot
Hydrogen Storage Capacities in Nanoporous M2(m-dobdc) Metal–Organic Frameworks at Near Ambient Temperatures
inferred← citeshttps://doi.org/10.1021/acscatal.2c00837openalex-snapshot
Computational Modeling of Supramolecular Metallo-organic Cages–Challenges and Opportunities
inferred← citeshttps://doi.org/10.1021/acscentsci.0c00592openalex-snapshot
Standard Practices of Reticular Chemistry
inferred← citeshttps://doi.org/10.1021/acscentsci.3c01629openalex-snapshot
The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture
inferred← citeshttps://doi.org/10.1021/acscentsci.7b00500openalex-snapshot
Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis
inferred← citeshttps://doi.org/10.1021/acsnano.2c09838openalex-snapshot
[2,1,3]-Benzothiadiazole-Spaced Co-Porphyrin-Based Covalent Organic Frameworks for O2 Reduction
inferred← citeshttps://doi.org/10.1021/acsomega.0c00870openalex-snapshot
Do HOMO–LUMO Energy Levels and Band Gaps Provide Sufficient Understanding of Dye-Sensitizer Activity Trends for Water Purification?
inferred← citeshttps://doi.org/10.1021/acsomega.2c04517openalex-snapshot
Computational Screening of Metal–Organic Frameworks for Ammonia Capture from H 2 /N 2 /NH 3 Mixtures
inferred← citeshttps://doi.org/10.1021/acsomega.3c06937openalex-snapshot
Development of a Transferable Force Field between Metal–Organic Framework and Its Polymorph
inferred← citeshttps://doi.org/10.1021/acsomega.4c05452openalex-snapshot
HP35 Protein in the Mesopore of MIL-101(Cr) MOF: A Model to Study Cotranslocational Unfolding
inferred← citeshttps://doi.org/10.1021/acssuschemeng.3c01233openalex-snapshot
Metal–Organic Frameworks for Water Harvesting: Machine Learning-Based Prediction and Rapid Screening
inferred← citeshttps://doi.org/10.1021/acssuschemeng.5c06220openalex-snapshot
Catalytic Deoxygenation of Oleic Acid and Oils into a Gasoline-Range Hydrocarbon over a Highly Efficient La-Based Al-SAPO-11 Catalyst: A Combined Experimental and DFT Calculation
inferred← citeshttps://doi.org/10.1021/cr500551hopenalex-snapshot
Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/ct500515hopenalex-snapshot
Transferable Force Field for Metal–Organic Frameworks from First-Principles: BTW-FF
inferred← citeshttps://doi.org/10.1021/ct501020hopenalex-snapshot
The Energy Difference between the Triply-Bridged and All-Terminal Structures of Co4(CO)12, Rh4(CO)12, and Ir4(CO)12: A Difficult Test for Conventional Density Functional Methods
inferred← citeshttps://doi.org/10.1021/jacs.2c10672openalex-snapshot
Enhancing Dynamic Spectral Diffusion in Metal–Organic Frameworks through Defect Engineering
inferred← citeshttps://doi.org/10.1021/jacs.3c03351openalex-snapshot
Computational Discovery of Stable Metal–Organic Frameworks for Methane-to-Methanol Catalysis
inferred← citeshttps://doi.org/10.1021/jacs.4c01226openalex-snapshot
Mild-Temperature Supercritical Water Confined in Hydrophobic Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/jacs.4c11880openalex-snapshot
Vertically Expanded Crystalline Porous Covalent Organic Frameworks
inferred← citeshttps://doi.org/10.1021/jacs.5c13960openalex-snapshot
Highly Accurate and Fast Prediction of MOF Free Energy via Machine Learning
inferred← citeshttps://doi.org/10.1021/jacs.7b01688openalex-snapshot
The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials
inferred← citeshttps://doi.org/10.1021/jacs.9b04755openalex-snapshot
Tuning the Negative Thermal Expansion Behavior of the Metal–Organic Framework Cu3BTC2 by Retrofitting
inferred← citeshttps://doi.org/10.1021/jacs.9b06500openalex-snapshot
Homochiral Metal–Organic Frameworks for Enantioselective Separations in Liquid Chromatography
inferred← citeshttps://doi.org/10.1021/jacs.9b11084openalex-snapshot
A Universal Machine Learning Algorithm for Large-Scale Screening of Materials
inferred← citeshttps://doi.org/10.1021/jp507643vopenalex-snapshot
AuToGraFS: Automatic Topological Generator for Framework Structures
inferred← citeshttps://doi.org/10.1038/natrevmats.2017.37openalex-snapshot
Computational development of the nanoporous materials genome
inferred← citeshttps://doi.org/10.1038/ncomms12325openalex-snapshot
Multiple-component covalent organic frameworks
inferred← citeshttps://doi.org/10.1038/s41467-021-22218-9openalex-snapshot
Mixed hierarchical local structure in a disordered metal–organic framework
inferred← citeshttps://doi.org/10.1038/s41467-025-58426-wopenalex-snapshot
Selective adsorption of CO2 in TAMOF-1 for the separation of CO2/CH4 gas mixtures
inferred← citeshttps://doi.org/10.1038/s41467-025-64372-4openalex-snapshot
Hierarchical incremental learning deciphers molecular arrangements in multi-component materials
inferred← citeshttps://doi.org/10.1038/s41467-025-64533-5openalex-snapshot
Metallocene-anchor inducing oriented MOF membrane for helium separation
inferred← citeshttps://doi.org/10.1038/s41467-025-66510-4openalex-snapshot
Thermal transport mechanisms in ZIFs
inferred← citeshttps://doi.org/10.1038/s41467-026-70501-4openalex-snapshot
Ligand engineering tailors hydrophobic microenvironments for efficient electrocatalytic oxidation of fatty alcohol
inferred← citeshttps://doi.org/10.1038/s41524-024-01205-wopenalex-snapshot
Machine learned force-fields for an Ab-initio quality description of metal-organic frameworks
inferred← citeshttps://doi.org/10.1038/s41524-024-01427-yopenalex-snapshot
Quantum-accurate machine learning potentials for metal-organic frameworks using temperature driven active learning
inferred← citeshttps://doi.org/10.1038/s41524-025-01617-2openalex-snapshot
High throughput computational screening and interpretable machine learning for iodine capture of metal-organic frameworks
inferred← citeshttps://doi.org/10.1038/s41545-025-00524-9openalex-snapshot
Phosphorus adsorption in paddy water by immobilized Ce-MOFs: performance, mechanism analysis, and dynamic adsorption
inferred← citeshttps://doi.org/10.1038/s41563-019-0427-zopenalex-snapshot
Intermediate-sized molecular sieving of styrene from larger and smaller analogues
inferred← citeshttps://doi.org/10.1038/s41598-020-78068-wopenalex-snapshot
Nanohybrid-based immunosensor prepared for Helicobacter pylori BabA antigen detection through immobilized antibody assembly with @ Pdnano/rGO/PEDOT sensing platform
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