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Interatomic force fields for silicas, aluminophosphates, and zeolites: Derivation based onab initiocalculations
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Calculation of harmonic frequencies and harmonic force fields by the hartree-fock-slater method
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Quantum mechanical potential surfaces and calculations on minerals and molecular clusters
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Applications of quantum mechanical potential surfaces to mineral physics calculations
inferredcites →https://doi.org/10.1016/0166-9834(82)80098-5openalex-snapshot
Compilation of extra framework sites in zeolites
inferredcites →https://doi.org/10.1016/s0144-2449(88)80172-6openalex-snapshot
VPI-5: The first molecular sieve with pores larger than 10 Ångstroms
inferredcites →https://doi.org/10.1021/cr00091a006openalex-snapshot
Molecular models in ab initio studies of solids and surfaces: from ionic crystals and semiconductors to catalysts
inferredcites →https://doi.org/10.1021/j100326a043openalex-snapshot
Relative stabilities of zeolitic aluminosilicates
inferredcites →https://doi.org/10.1021/j100369a056openalex-snapshot
Lattice dynamics of zeolitic silica polymorphs
inferredcites →https://doi.org/10.1021/j150615a020openalex-snapshot
Crystal structure and structure-related properties of ZSM-5
inferredcites →https://doi.org/10.1021/ja00205a001openalex-snapshot
Molecular mechanics. The MM3 force field for hydrocarbons. 1
inferredcites →https://doi.org/10.1021/ja00368a062openalex-snapshot
Aluminophosphate molecular sieves: a new class of microporous crystalline inorganic solids
inferredcites →https://doi.org/10.1029/jb081i014p02453openalex-snapshot
Elastic and optical properties of stishovite
inferredcites →https://doi.org/10.1038/317157a0openalex-snapshot
Synthesis of silica-sodalite from non-aqueous systems
inferredcites →https://doi.org/10.1063/1.102318openalex-snapshot
Elastic constants of sodalite Na4Al3Si3O12Cl
inferredcites →https://doi.org/10.1063/1.1703099openalex-snapshot
Elastic Moduli of Quartz versus Hydrostatic Pressure at 25° and − 195.8°C
inferredcites →https://doi.org/10.1063/1.452344openalex-snapshot
The electronic structure of α-quartz: A periodic Hartree–Fock calculation
inferredcites →https://doi.org/10.1063/1.455531openalex-snapshot
Empirical three-body potential for vitreous silica
inferredcites →https://doi.org/10.1073/pnas.85.15.5350openalex-snapshot
Derivation of force fields for molecular mechanics and dynamics from ab initio energy surfaces
inferredcites →https://doi.org/10.1080/00268977700103141openalex-snapshot
Non-empirical pseudopotentials for molecular calculations
inferredcites →https://doi.org/10.1080/08927028808080944openalex-snapshot
Computer Simulation Studies of Zeolite Structure
inferredcites →https://doi.org/10.1088/0022-3719/4/14/022openalex-snapshot
Explicit local exchange-correlation potentials
inferredcites →https://doi.org/10.1093/acprof:oso/9780199573653.003.0010openalex-snapshot
Physical properties of crystals
inferredcites →https://doi.org/10.1103/physrevb.1.342openalex-snapshot
Study of the α−β Quartz Phase Transformation by Inelastic Neutron Scattering
inferredcites →https://doi.org/10.1103/physrevb.41.10866openalex-snapshot
Interatomic potentials and the structural properties of silicon dioxide under pressure
inferredcites →https://doi.org/10.1103/physrevlett.59.1136openalex-snapshot
Nonlocal pseudopotentials in molecular-dynamical density-functional theory: Application to SiO2
inferredcites →https://doi.org/10.1103/physrevlett.61.2879openalex-snapshot
Empirical Interatomic Potential for Carbon, with Applications to Amorphous Carbon
inferredcites →https://doi.org/10.1103/physrevlett.61.869openalex-snapshot
First-Principles Interatomic Potential of Silica Applied to Molecular Dynamics
inferredcites →https://doi.org/10.1103/physrevlett.64.2588openalex-snapshot
Interaction and dynamics of defects in anisotropic pattern-forming systems
inferredcites →https://doi.org/10.1107/s0365110x67002920openalex-snapshot
Strukturverfeinerung von Sodalith, Na8Si6Al6O24Cl2
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Rutile-type compounds. IV. SiO2, GeO2 and a comparison with other rutile-type structures
inferredcites →https://doi.org/10.1524/zkri.1965.121.2-4.145openalex-snapshot
Diffuse Röntgenbeugung und Kooperation bei derα-β-Umwandlung von Quarz*
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Verfeinerung der Struktur der Tiefquarz-Modifikation von AlPO4
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High-temperature single-crystal study of the cristobalite inversion *
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Sorption of Methane, Nitrogen, Oxygen, and Argon in ZSM-5 with different SiO 2 /Al 2 O 3 Ratios: Grand Canonical Monte Carlo Simulation and Volumetric Measurements
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Sorption of CO, CH4, and N2 in Alkali Metal Ion Exchanged Zeolite-X: Grand Canonical Monte Carlo Simulation and Volumetric Measurements
inferred← citeshttps://doi.org/10.1021/ja901483eopenalex-snapshot
Carbon Dioxide and Methane Transport in DDR Zeolite: Insights from Molecular Simulations into Carbon Dioxide Separations in Small Pore Zeolites
inferred← citeshttps://doi.org/10.1021/ja952418gopenalex-snapshot
Structure-Directing Effects in Zeolite Synthesis: A Single-Crystal X-ray Diffraction, 29Si MAS NMR, and Computational Study of the Competitive Formation of Siliceous Ferrierite and Dodecasil-3C (ZSM-39)
inferred← citeshttps://doi.org/10.1021/ja980107aopenalex-snapshot
Calorimetric and Computational Studies of Chlorocarbon Adsorption in Zeolites
inferred← citeshttps://doi.org/10.1021/jp011455topenalex-snapshot
Conformational Self-Recognition as the Origin of Dewetting in Bistable Molecular Surfaces
inferred← citeshttps://doi.org/10.1021/jp011789iopenalex-snapshot
Combining the Monte Carlo Technique with 29SI NMR Spectroscopy: Simulations of Cation Locations in Zeolites with Various Si/Al Ratios
inferred← citeshttps://doi.org/10.1021/jp0263931openalex-snapshot
Influence of Framework Flexibility on the Adsorption Properties of Hydrocarbons in the Zeolite Silicalite
inferred← citeshttps://doi.org/10.1021/jp026742ropenalex-snapshot
Elastic Polarizable Environment Cluster Embedding Approach for Covalent Oxides and Zeolites Based on a Density Functional Method
inferred← citeshttps://doi.org/10.1021/jp0276303openalex-snapshot
ReaxFF SiO Reactive Force Field for Silicon and Silicon Oxide Systems
inferred← citeshttps://doi.org/10.1021/jp0469158openalex-snapshot
Density Functional Energetics of α-Quartz for Calibration of SiO2 Interatomic Potentials
inferred← citeshttps://doi.org/10.1021/jp046958oopenalex-snapshot
Cation Mobility and the Sorption of Chloroform in Zeolite NaY: Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1021/jp047666qopenalex-snapshot
Molecular Prototypes for Simple SiO2 Potentials
inferred← citeshttps://doi.org/10.1021/jp0493733openalex-snapshot
Density Functional Theory Study of Silica Zeolite Structures: Stabilities and Mechanical Properties of SOD, LTA, CHA, MOR, and MFI
inferred← citeshttps://doi.org/10.1021/jp0611018openalex-snapshot
A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica-Based Glasses
inferred← citeshttps://doi.org/10.1021/jp0674524openalex-snapshot
Diffusion of Methanol in Zeolite NaY: A Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1021/jp074121yopenalex-snapshot
Heteroatom-Substituted Microporous AFI and ATS Structured Materials for Hydrocarbon Trap: An Insight into the Aluminophosphate Framework−Toluene Interaction
inferred← citeshttps://doi.org/10.1021/jp711470copenalex-snapshot
Influence of the Silicon Content and Chemical Disorder of the SAPO STA-7 Framework on the CO2 Adsorption Mechanism: Grand Canonical Monte Carlo Simulations Combined to Microcalorimetry Measurements
inferred← citeshttps://doi.org/10.1021/jp811413mopenalex-snapshot
Simulation of NH3 Temperature-Programmed Desorption Curves Using an ab Initio Force Field
inferred← citeshttps://doi.org/10.1021/jp902274topenalex-snapshot
Cation Behavior in Faujasite Zeolites upon Water Adsorption: A Combination of Monte Carlo and Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/jp903694bopenalex-snapshot
Transport Properties of Tetrahedral, Network-Forming Ionic Melts
inferred← citeshttps://doi.org/10.1021/jp971384ropenalex-snapshot
Localization of Adsorbed Cyclohexane in the Acid Form of Zeolite Y. A Powder Neutron Diffraction and Computational Study
inferred← citeshttps://doi.org/10.1021/jp972681zopenalex-snapshot
Ab-Initio-Based Transferable Potential for Sodalites
inferred← citeshttps://doi.org/10.1021/jp980042yopenalex-snapshot
Adsorption of Chloroform in NaY Zeolite: A Computational and Vibrational Spectroscopy Study
inferred← citeshttps://doi.org/10.1021/jp983776jopenalex-snapshot
Energetics and Structures of Fluoro- and Chlorofluorocarbons in Zeolites: Force Field Development and Monte Carlo Simulations
inferred← citeshttps://doi.org/10.1021/jp983937jopenalex-snapshot
Chemical Vapor Deposition Process on the ZSM-5(010) Surface as Investigated by Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/jp9935642openalex-snapshot
Adsorption Sites and Diffusion Rates of Benzene in HY Zeolite by Force Field Based Simulations
inferred← citeshttps://doi.org/10.1021/la500422popenalex-snapshot
Accurate Amorphous Silica Surface Models from First-Principles Thermodynamics of Surface Dehydroxylation
inferred← citeshttps://doi.org/10.1021/la700821nopenalex-snapshot
Correlation of Sorption Behavior of Nitrogen, Oxygen, and Argon with Ca2+ Locations in Zeolite A: A Grand Canonical Monte Carlo Simulation Study
inferred← citeshttps://doi.org/10.1029/160gm10openalex-snapshot
The role of theoretical mineral physics in modeling the Earth's interior
inferred← citeshttps://doi.org/10.1038/351636a0openalex-snapshot
Relation between crystal symmetry and ionicity in silica polymorphs
inferred← citeshttps://doi.org/10.1038/s41524-019-0221-0openalex-snapshot
Recent advances and applications of machine learning in solid-state materials science
inferred← citeshttps://doi.org/10.1038/s43246-023-00416-wopenalex-snapshot
Ring-originated anisotropy of local structural ordering in amorphous and crystalline silicon dioxide
inferred← citeshttps://doi.org/10.1038/srep14545openalex-snapshot
A Giant Reconstruction of α-quartz (0001) Interpreted as Three Domains of Nano Dauphine Twins
inferred← citeshttps://doi.org/10.1038/srep35720openalex-snapshot
Non-negligible Contributions to Thermal Conductivity From Localized Modes in Amorphous Silicon Dioxide
inferred← citeshttps://doi.org/10.1039/a801846dopenalex-snapshot
Template–framework interactions in chiral AlPOs
inferred← citeshttps://doi.org/10.1039/a807575aopenalex-snapshot
Dynamics of water molecules in a templated aluminophosphate: molecular dynamics simulation of inelastic neutron scattering spectra
inferred← citeshttps://doi.org/10.1039/a907298eopenalex-snapshot
Dynamics of water and template molecules in the interlayer space of a layered aluminophosphate. Experimental inelastic neutron scattering spectra and molecular dynamics simulated spectra
inferred← citeshttps://doi.org/10.1039/c3cp53192aopenalex-snapshot
Densification of a continuous random network model of amorphous SiO 2 glass
inferred← citeshttps://doi.org/10.1039/c3ra23231jopenalex-snapshot
Structure and diffusion of ZnO–SrO–CaO–Na2O–SiO2 bioactive glasses: a combined high energy X-ray diffraction and molecular dynamics simulations study
inferred← citeshttps://doi.org/10.1039/d1cy02001copenalex-snapshot
Local and nanoscale methanol mobility in different H-FER catalysts
inferred← citeshttps://doi.org/10.1063/1.1400789openalex-snapshot
Classical interatomic potentials for Si–O–F and Si–O–Cl systems
inferred← citeshttps://doi.org/10.1063/1.1430742openalex-snapshot
Monte Carlo study of the nucleation process during zeolite synthesis
inferred← citeshttps://doi.org/10.1063/1.1494425openalex-snapshot
Activated cation motions in zeolites
inferred← citeshttps://doi.org/10.1063/1.1513312openalex-snapshot
An ab initio parametrized interatomic force field for silica
inferred← citeshttps://doi.org/10.1063/1.1529684openalex-snapshot
Molecular dynamics study of cristobalite silica using a charge transfer three-body potential: Phase transformation and structural disorder
inferred← citeshttps://doi.org/10.1063/1.2219113openalex-snapshot
Diffusional anomaly and network dynamics in liquid silica
inferred← citeshttps://doi.org/10.1063/1.2390710openalex-snapshot
Entropy, diffusivity, and structural order in liquids with waterlike anomalies
inferred← citeshttps://doi.org/10.1063/1.3314286openalex-snapshot
Host and adsorbate dynamics in silicates with flexible frameworks: Empirical force field simulation of water in silicalite
inferred← citeshttps://doi.org/10.1063/1.3439593openalex-snapshot
Tetrahedral order, pair correlation entropy, and waterlike liquid state anomalies: Comparison of GeO2 with BeF2, SiO2, and H2O
inferred← citeshttps://doi.org/10.1063/1.3615526openalex-snapshot
Atomistic molecular dynamics simulations of shock compressed quartz
inferred← citeshttps://doi.org/10.1063/1.3696865openalex-snapshot
Mechanism of densification in silica glass under pressure as revealed by a bottom-up pairwise effective interaction model
inferred← citeshttps://doi.org/10.1063/1.468967openalex-snapshot
Elastic and structural properties of zeolites: Sodalite and dehydrated zeolite A
inferred← citeshttps://doi.org/10.1063/1.471471openalex-snapshot
A numerical investigation of the liquid–vapor coexistence curve of silica
inferred← citeshttps://doi.org/10.1063/1.480917openalex-snapshot
The effects of a dynamic lattice on methane self-diffusivity calculations in AlPO4-5
inferred← citeshttps://doi.org/10.1063/1.4863841openalex-snapshot
Parametrization of the Stillinger-Weber potential for Si/N/H system and its application to simulations of silicon nitride film deposition with SiH4/NH3
inferred← citeshttps://doi.org/10.1063/1.5023707openalex-snapshot
New optimization scheme to obtain interaction potentials for oxide glasses
inferred← citeshttps://doi.org/10.1063/5.0203074openalex-snapshot
Extreme near-field heat transfer between silica surfaces
inferred← citeshttps://doi.org/10.1080/00268970802378662openalex-snapshot
Estimating the entropy of liquids from atom–atom radial distribution functions: silica, beryllium fluoride and water
inferred← citeshttps://doi.org/10.1080/08927020500529301openalex-snapshot
Incorporation of impurity anions into DSP: insights into structure and stability from computer modelling
inferred← citeshttps://doi.org/10.1080/08927020701203730openalex-snapshot
Quantum chemical insight on vibration spectra of silica systems
inferred← citeshttps://doi.org/10.1080/08927020802162900openalex-snapshot
Molecular simulations of hydrogen and methane permeation through pore mouth modified zeolite membranes
inferred← citeshttps://doi.org/10.1080/08927022.2013.840898openalex-snapshot
Molecular simulation of zeolite flexibility
inferred← citeshttps://doi.org/10.1080/08927029608024086openalex-snapshot
Molecular Dynamics Simulation of Structural Phase Transition of AlPO4Induced by Pressure
inferred← citeshttps://doi.org/10.1080/08957959708240478openalex-snapshot
Synchrotron x-ray-diffraction study of α-cristobalite at high pressure and high temperature
inferred← citeshttps://doi.org/10.1080/10420159908245960openalex-snapshot
Use of effective potentials to simulate self-diffusion in silica
inferred← citeshttps://doi.org/10.1080/15567260601009171openalex-snapshot
Thermal Properties and Lattice Dynamics of Polycrystalline MFI Zeolite Films
inferred← citeshttps://doi.org/10.1088/0953-8984/11/5/013openalex-snapshot
Thermal conductivity of model zeolites: molecular dynamics simulation study
inferred← citeshttps://doi.org/10.1088/0953-8984/12/4/303openalex-snapshot
A molecular dynamical investigation of high pressure phase transformations in berlinite (alpha-AlPO4)
inferred← citeshttps://doi.org/10.1088/0953-8984/13/42/305openalex-snapshot
Anisotropic ionic transport in quartz: the effect of twin boundaries
inferred← citeshttps://doi.org/10.1088/0953-8984/17/7/004openalex-snapshot
Ionic diffusion in quartz studied by transport measurements, SIMS and atomistic simulations
inferred← citeshttps://doi.org/10.1088/0953-8984/22/22/225403openalex-snapshot
Novel features of the α–β phase transition in quartz-type FePO4as evidenced by x-ray diffraction and lattice dynamics
inferred← citeshttps://doi.org/10.1088/0953-8984/25/25/255402openalex-snapshot
Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass
inferred← citeshttps://doi.org/10.1088/0953-8984/7/9/005openalex-snapshot
Molecular dynamics simulation of alpha - and beta -cristobalite
inferred← citeshttps://doi.org/10.1088/0965-0393/21/7/075004openalex-snapshot
Enhanced thermal characterization of silica aerogels through molecular dynamics simulation
inferred← citeshttps://doi.org/10.1088/0965-0393/24/4/045002openalex-snapshot
Transferable force-field for modelling of CO2, N2, O2and Ar in all silica and Na+exchanged zeolites
inferred← citeshttps://doi.org/10.1088/1674-0068/20/05/547-551openalex-snapshot
Influence of New Interaction Potential on MD Simulation of MgSiO3 Perovskite Thermodynamic Properties
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