about
Early stages in the degradation of metal-organic frameworks in liquid water from first-principles molecular dynamicsModelling of the complex between a 15-residue peptide from mSos2 and the N-terminal SH3 domain of Grb2 by molecular-dynamics simulation.Molecular path control in zeolite membranes.Micelle Formation in Aqueous Solutions of Room Temperature Ionic Liquids: a Molecular Dynamics Study.Computing the Heat of Adsorption using Molecular Simulations: The Effect of Strong Coulombic Interactions.Understanding Gas-Induced Structural Deformation of ZIF-8.Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate FrameworksThermostructural behaviour of Ni-Cr materials: modelling of bulk and nanoparticle systems.Controlling Thermal Expansion: A Metal-Organic Frameworks RouteCadmium-BINOL Metal-Organic Framework for the Separation of Alcohol Isomers.On the molecular mechanisms for the H2/CO2 separation performance of zeolite imidazolate framework two-layered membranes.Selective sulfur dioxide adsorption on crystal defect sites on an isoreticular metal organic framework series.Influence of cation Na/Ca ratio on adsorption in LTA 5A: a systematic molecular simulation study of alkane chain length.Identification of adsorption sites in Cu-BTC by experimentation and molecular simulation.Low-coverage adsorption properties of the metal-organic framework MIL-47 studied by pulse chromatography and Monte Carlo simulations.Molecular simulations for adsorption and separation of natural gas in IRMOF-1 and Cu-BTC metal-organic frameworks.Influence of Flexibility on the Separation of Chiral Isomers in the STW-Type Zeolite.Comparing gas separation performance between all known zeolites and their zeolitic imidazolate framework counterparts.Quantum and Classical Molecular Dynamics of Ionic Liquid Electrolytes for Na/Li-based Batteries: Molecular Origins of the Conductivity Behavior.Adsorption equilibrium of nitrogen dioxide in porous materials.Aqueous Solutions of Ionic Liquids: Microscopic Assembly.Critical Role of Dynamic Flexibility in Ge-Containing Zeolites: Impact on Diffusion.Adsorptive process design for the separation of hexane isomers using zeolites.Highly Selective Zeolite Topologies for Flue Gas Separation.Force field parametrization through fitting on inflection points in isotherms.Understanding the role of sodium during adsorption: a force field for alkanes in sodium-exchanged faujasites.Understanding the window effect in zeolite catalysis.Stepped Propane Adsorption in Pure-Silica ITW Zeolite.Entropy effects during sorption of alkanes in zeolites.Separation of benzene from mixtures with water, methanol, ethanol, and acetone: highlighting hydrogen bonding and molecular clustering influences in CuBTC.Separation of Amyl Alcohol Isomers in ZIF-77.Liquid self-diffusion of H2O and DMF molecules in Co-MOF-74: molecular dynamics simulations and dielectric spectroscopy studies.Entropic separations of mixtures of aromatics by selective face-to-face molecular stacking in one-dimensional channels of metal-organic frameworks and zeolites.On the application of chiral amplification via adsorptionToward a Transferable Set of Charges to Model Zeolitic Imidazolate Frameworks: Combined Experimental–Theoretical ResearchUnderstanding Adsorption of Highly Polar Vapors on Mesoporous MIL-100(Cr) and MIL-101(Cr): Experiments and Molecular SimulationsInfluence of force field parameters on computed diffusion coefficients of CO2 in LTA-type zeoliteAdsorption and Diffusion of Water, Methanol, and Ethanol in All-Silica DD3R: Experiments and SimulationsAdsorption and Diffusion of Water, Methanol, and Ethanol in All-Silica DD3R: Experiments and SimulationMolecular Dynamics Analysis of Charge Transport in Ionic-Liquid Electrolytes Containing Added Salt with Mono, Di, and Trivalent Metal Cations
P50
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P50
description
hulumtuese
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Sofia Calero
@ast
Sofia Calero
@en
Sofia Calero
@es
Sofia Calero
@nl
Sofia Calero
@sl
type
label
Sofia Calero
@ast
Sofia Calero
@en
Sofia Calero
@es
Sofia Calero
@nl
Sofia Calero
@sl
prefLabel
Sofia Calero
@ast
Sofia Calero
@en
Sofia Calero
@es
Sofia Calero
@nl
Sofia Calero
@sl
P1053
G-3144-2010
P106
P1153
7003615005
P21
P31
P3829
P496
0000-0001-9535-057X