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Isobutanol Dehydration Catalyzed by (100) Surface of Ferrierite: From Static DFT to Machine Learning Accelerated Molecular Dynamics

https://doi.org/10.2139/ssrn.6497120
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The Operando Nature of Isobutene Adsorbed in Zeolite H−SSZ−13 Unraveled by Machine Learning Potentials Beyond DFT Accuracy
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The tert‐Butyl Cation in H‐Zeolites: Deprotonation to Isobutene and Conversion into Surface Alkoxides
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Large Ferrierite Crystals as Models for Catalyst Deactivation during Skeletal Isomerisation of Oleic Acid: Evidence for Pore Mouth Catalysis
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Diagnosing the Internal Architecture of Zeolite Ferrierite
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Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
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Effect of the damping function in dispersion corrected density functional theory
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Machine learning for quantum mechanics in a nutshell
inferredcites →https://doi.org/10.1016/j.apcatb.2018.11.007openalex-snapshot
Unexpected selectivity of ferrierite for the conversion of isobutanol to linear butenes and water effects
inferredcites →https://doi.org/10.1016/j.apcatb.2020.119699openalex-snapshot
A highly selective FER-based catalyst to produce n-butenes from isobutanol
inferredcites →https://doi.org/10.1016/j.cpc.2019.106949openalex-snapshot
DScribe: Library of descriptors for machine learning in materials science
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On the origin of the difference between type A and type B skeletal isomerization of alkenes catalyzed by zeolites: The crucial input of ab initio molecular dynamics
inferredcites →https://doi.org/10.1016/j.jcat.2022.07.025openalex-snapshot
Monomolecular mechanisms of isobutanol conversion to butenes catalyzed by acidic zeolites: Alcohol isomerization as a key to the production of linear butenes
inferredcites →https://doi.org/10.1016/s0009-2614(89)87314-2openalex-snapshot
Constrained reaction coordinate dynamics for the simulation of rare events
inferredcites →https://doi.org/10.1021/acs.chemrev.2c00896openalex-snapshot
Molecular Views on Mechanisms of Brønsted Acid-Catalyzed Reactions in Zeolites
inferredcites →https://doi.org/10.1021/acs.jctc.0c00486openalex-snapshot
Ab Initio Calculations of Free Energy of Activation at Multiple Electronic Structure Levels Made Affordable: An Effective Combination of Perturbation Theory and Machine Learning
inferredcites →https://doi.org/10.1021/acs.jctc.1c01034openalex-snapshot
Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond
inferredcites →https://doi.org/10.1021/acs.jctc.5b00099openalex-snapshot
Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach
inferredcites →https://doi.org/10.1021/acs.jctc.9b00782openalex-snapshot
Computing RPA Adsorption Enthalpies by Machine Learning Thermodynamic Perturbation Theory
inferredcites →https://doi.org/10.1021/acs.jpcc.0c03061openalex-snapshot
Interaction of C3–C5 Alkenes with Zeolitic Brønsted Sites: π‑Complexes, Alkoxides, and Carbenium Ions in H‑FER
inferredcites →https://doi.org/10.1021/acscatal.4c00736openalex-snapshot
Importance of Dynamic Effects in Isobutanol to Linear Butene Conversion Catalyzed by Acid Zeolites Assessed by AIMD
inferredcites →https://doi.org/10.1021/acsphyschemau.2c00020openalex-snapshot
Toward Computing Accurate Free Energies in Heterogeneous Catalysis: a Case Study for Adsorbed Isobutene in H-ZSM-5
inferredcites →https://doi.org/10.1021/ar00072a001openalex-snapshot
The path of chemical reactions - the IRC approach
inferredcites →https://doi.org/10.1021/ct400694hopenalex-snapshot
Improved Density Dependent Correction for the Description of London Dispersion Forces
inferredcites →https://doi.org/10.1021/j100717a029openalex-snapshot
Formulation of the reaction coordinate
inferredcites →https://doi.org/10.1021/jp012125bopenalex-snapshot
Following Reaction Pathways Using a Damped Classical Trajectory Algorithm
inferredcites →https://doi.org/10.1021/jp106469xopenalex-snapshot
Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections
inferredcites →https://doi.org/10.1038/365239a0openalex-snapshot
Non-aqueous synthesis of giant crystals of zeolites and molecular sieves
inferredcites →https://doi.org/10.1039/c6cp00415fopenalex-snapshot
Comparing molecules and solids across structural and alchemical space
inferredcites →https://doi.org/10.1039/d0cp00502aopenalex-snapshot
Extension and evaluation of the D4 London-dispersion model for periodic systems
inferredcites →https://doi.org/10.1039/d0cy02366copenalex-snapshot
Dehydration of butanol towards butenes over MFI, FAU and MOR: influence of zeolite topology
inferredcites →https://doi.org/10.1039/d4cy00548aopenalex-snapshot
Machine learning thermodynamic perturbation theory offers accurate activation free energies at the RPA level for alkene isomerization in zeolites
inferredcites →https://doi.org/10.1063/1.2065267openalex-snapshot
A density-functional model of the dispersion interaction
inferredcites →https://doi.org/10.1063/1.2408420openalex-snapshot
Canonical sampling through velocity rescaling
inferredcites →https://doi.org/10.1063/1.2715563openalex-snapshot
Critical analysis and extension of the Hirshfeld atoms in molecules
inferredcites →https://doi.org/10.1063/1.3382344openalex-snapshot
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
inferredcites →https://doi.org/10.1063/1.477419openalex-snapshot
Free energy from constrained molecular dynamics
inferredcites →https://doi.org/10.1063/1.4993215openalex-snapshot
Extension of the D3 dispersion coefficient model
inferredcites →https://doi.org/10.1063/1.5090222openalex-snapshot
A generally applicable atomic-charge dependent London dispersion correction
inferredcites →https://doi.org/10.1103/physrev.159.98openalex-snapshot
Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules
inferredcites →https://doi.org/10.1103/physrevb.100.014105openalex-snapshot
On-the-fly machine learning force field generation: Application to melting points
inferredcites →https://doi.org/10.1103/physrevb.47.558openalex-snapshot
Ab initio molecular dynamics for liquid metals
inferredcites →https://doi.org/10.1103/physrevb.49.14251openalex-snapshot
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
inferredcites →https://doi.org/10.1103/physrevb.50.17953openalex-snapshot
Projector augmented-wave method
inferredcites →https://doi.org/10.1103/physrevb.54.11169openalex-snapshot
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
inferredcites →https://doi.org/10.1103/physrevb.59.1758openalex-snapshot
From ultrasoft pseudopotentials to the projector augmented-wave method
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-snapshot
Generalized Gradient Approximation Made Simple
inferredcites →https://doi.org/10.1107/s0365110x66004298openalex-snapshot
The crystal structure of the zeolite ferrierite
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