Sofía Calero
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Sofía Calerochemistry Degrees
Chemistry
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Physical Chemistry
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Chemistry
Sofía Calero's Degrees
- PhD Chemistry University of California, Berkeley
- Bachelors Chemistry University of California, Berkeley
Why Is Sofía Calero Influential?
(Suggest an Edit or Addition)According to Wikipedia, Sofía Calero Diaz is a Spanish chemist who is a professor and Vice Dean of the Department of Applied Physics and Science Education at the Eindhoven University of Technology. Her research considers computational modelling of functional materials for applications in renewable energy. She was awarded the Spanish Royal Society of Chemistry Award for Scientific Excellence in 2018.
Sofía Calero's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials (2016) (992)
- United Atom Force Field for Alkanes in Nanoporous Materials (2004) (284)
- Understanding the role of sodium during adsorption: a force field for alkanes in sodium-exchanged faujasites. (2004) (214)
- Transferable force field for carbon dioxide adsorption in zeolites (2009) (181)
- Computing the Heat of Adsorption using Molecular Simulations: The Effect of Strong Coulombic Interactions. (2008) (175)
- Understanding Water Adsorption in Cu−BTC Metal−Organic Frameworks (2008) (175)
- Entropy effects during sorption of alkanes in zeolites. (2002) (158)
- A computational study of CO2, N2, and CH4 adsorption in zeolites (2007) (144)
- Understanding Gas-Induced Structural Deformation of ZIF-8. (2012) (132)
- Force field parametrization through fitting on inflection points in isotherms. (2004) (128)
- Selective sulfur dioxide adsorption on crystal defect sites on an isoreticular metal organic framework series (2017) (105)
- Functionalisation of MOF open metal sites with pendant amines for CO2 capture (2012) (103)
- Identification of adsorption sites in Cu-BTC by experimentation and molecular simulation. (2009) (102)
- Molecular simulations for adsorption and separation of natural gas in IRMOF-1 and Cu-BTC metal-organic frameworks. (2008) (92)
- Investigation of Entropy effects during Sorption of Mixtures of Alkanes in MFI zeolite (2002) (90)
- Computer-assisted screening of ordered crystalline nanoporous adsorbents for separation of alkane isomers. (2012) (88)
- iRASPA: GPU-accelerated visualization software for materials scientists (2018) (83)
- Modeling adsorption and self-diffusion of methane in LTA zeolites: the influence of framework flexibility (2010) (83)
- Molecular Mechanisms for Adsorption in Cu-BTC Metal Organic Framework (2013) (78)
- Simulating the effect of nonframework cations on the adsorption of alkanes in MFI-type zeolites (2003) (75)
- Fick Diffusion Coefficients in Ternary Liquid Systems from Equilibrium Molecular Dynamics Simulations (2012) (75)
- Effect of Room-Temperature Ionic Liquids on CO2 Separation by a Cu-BTC Metal–Organic Framework (2013) (75)
- Diffusion of CH4 and CO2 in MFI, CHA and DDR zeolites (2006) (68)
- On the molecular mechanisms for the H2/CO2 separation performance of zeolite imidazolate framework two-layered membranes† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc02411d Click here for additional data file. (2016) (68)
- Incommensurate diffusion in confined systems. (2003) (66)
- Understanding Hydrocarbon Adsorption in the UiO-66 Metal–Organic Framework: Separation of (Un)saturated Linear, Branched, Cyclic Adsorbates, Including Stereoisomers (2013) (65)
- Low-coverage adsorption properties of the metal-organic framework MIL-47 studied by pulse chromatography and Monte Carlo simulations. (2009) (65)
- Homochiral metal-organic frameworks for enantioselective separations in liquid chromatography. (2019) (65)
- High Adsorption Capacities and Two-Step Adsorption of Polar Adsorbates on Copper–Benzene-1,3,5-tricarboxylate Metal–Organic Framework (2013) (64)
- Solubility of the Precombustion Gases CO2, CH4, CO, H2, N2, and H2S in the Ionic Liquid [bmim][Tf2N] from Monte Carlo Simulations (2014) (62)
- Evaluation of various water models for simulation of adsorption in hydrophobic zeolites (2009) (61)
- Influence of cation Na/Ca ratio on adsorption in LTA 5A: a systematic molecular simulation study of alkane chain length. (2006) (61)
- On the mechanism behind the instability of isoreticular metal-organic frameworks (IRMOFs) in humid environments. (2012) (61)
- Molecular Simulation Study on the Separation of Xylene Isomers in MIL-47 Metal−Organic Frameworks (2009) (61)
- Understanding adsorption of highly polar vapors on mesoporous MIL-100(Cr) and MIL-101(Cr): Experiments and molecular simulations (2013) (61)
- Looking at the “Water-in-Deep-Eutectic-Solvent” System: A Dilution Range for High Performance Eutectics (2019) (60)
- Zeolite screening for the separation of gas mixtures containing SO2, CO2 and CO. (2014) (60)
- Understanding cage effects in the n-alkane conversion on zeolites (2006) (59)
- Incorporating the Loading Dependence of the Maxwell-Stefan Diffusivity in the Modeling of CH4 and CO2 Permeation Across Zeolite Membranes (2007) (58)
- A New United Atom Force Field for Adsorption of Alkenes in Zeolites (2008) (58)
- Water adsorption in hydrophilic zeolites: experiment and simulation. (2013) (58)
- Understanding the window effect in zeolite catalysis. (2003) (58)
- The influence of non-framework sodium cations on the adsorption of alkanes in MFI- and MOR-type zeolites (2002) (54)
- Porphyrin-based metal-organic frameworks for solar fuel synthesis photocatalysis: band gap tuning via iron substitutions (2017) (53)
- Unraveling the argon adsorption processes in MFI-type zeolite (2008) (53)
- Modelling a Linker Mix‐and‐Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks (2016) (52)
- Understanding Carbon Monoxide Capture Using Metal–Organic Frameworks (2012) (52)
- Adsorption and Diffusion of Water, Methanol, and Ethanol in All-Silica DD3R: Experiments and Simulations (2009) (48)
- Discovery of an Optimal Porous Crystalline Material for the Capture of Chemical Warfare Agents (2018) (48)
- Understanding zeolite catalysis: inverse shape selectivity revised. (2002) (47)
- Early stages in the degradation of metal-organic frameworks in liquid water from first-principles molecular dynamics. (2012) (47)
- Shape selectivity through entropy (2003) (47)
- Enantioselective adsorption of ibuprofen and lysine in metal-organic frameworks. (2014) (47)
- Analysis of the ITQ-12 Zeolite Performance in Propane−Propylene Separations Using a Combination of Experiments and Molecular Simulations (2010) (46)
- Configurational Entropy Effects during Sorption of Hexane Isomers in Silicalite (2001) (46)
- Separation of linear, mono-methyl and di-methyl alkanes in the 5–7 carbon atom range by exploiting configurational entropy effects during sorption on silicalite-1 (2001) (44)
- Adsorption of hydrogen sulphide on Metal-Organic Frameworks (2013) (44)
- Atomic charges for modeling metal–organic frameworks: Why and how (2015) (43)
- Electronic structure of porphyrin-based metal–organic frameworks and their suitability for solar fuel production photocatalysis (2015) (42)
- Alkane hydrocracking: shape selectivity or kinetics? (2004) (41)
- Insights on the Anomalous Adsorption of Carbon Dioxide in LTA Zeolites (2014) (41)
- A computational method to characterize framework aluminum in aluminosilicates. (2007) (40)
- Controlling Thermal Expansion: A Metal–Organic Frameworks Route (2016) (40)
- Dynamically corrected transition state theory calculations of self-diffusion in anisotropic nanoporous materials. (2006) (37)
- Effect of air humidity on the removal of carbon tetrachloride from air using Cu-BTC metal-organic framework. (2011) (37)
- Tuning the separation properties of zeolitic imidazolate framework core–shell structures via post-synthetic modification (2017) (37)
- Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials (2019) (36)
- Understanding Nanopore Window Distortions in the Reversible Molecular Valve Zeolite RHO (2015) (35)
- Adsorption and Diffusion of Benzene in Mg-MOF-74 with Open Metal Sites. (2019) (35)
- On the performance of Cu-BTC metal organic framework for carbon tetrachloride gas removal. (2011) (34)
- Storage and Separation of Carbon Dioxide and Methane in Hydrated Covalent Organic Frameworks (2016) (33)
- Micelle Formation in Aqueous Solutions of Room Temperature Ionic Liquids: A Molecular Dynamics Study. (2017) (33)
- High-throughput screening of metal – Organic frameworks for CO2 and CH4 separation in the presence of water (2019) (32)
- Enantioselective adsorption in achiral zeolites. (2010) (32)
- Zeolite force fields and experimental siliceous frameworks in a comparative infrared study (2012) (30)
- Solubilities of CO2, CH4, C2H6, and SO2 in ionic liquids and Selexol from Monte Carlo simulations (2016) (29)
- Olefin/Paraffin Separation in Open Metal Site Cu-BTC Metal–Organic Framework (2017) (29)
- Performance of chiral zeolites for enantiomeric separation revealed by molecular simulation (2010) (29)
- Understanding Aluminum Location and Non-framework Ions Effects on Alkane Adsorption in Aluminosilicates: A Molecular Simulation Study (2007) (28)
- Molecular path control in zeolite membranes. (2005) (28)
- Shape-selective n-alkane hydroconversion at exterior zeolite surfaces (2008) (27)
- Selective Adsorption of Water from Mixtures with 1-Alcohols by Exploitation of Molecular Packing Effects in CuBTC (2015) (27)
- A Simulation Study of Alkanes in Linde Type A Zeolites (2007) (27)
- Molecular dynamics simulations of organohalide perovskite precursors: solvent effects in the formation of perovskite solar cells. (2015) (27)
- Selective Separation of BTEX Mixtures Using Metal–Organic Frameworks (2014) (27)
- Molecular Sieves for the Separation of Hydrogen Isotopes. (2019) (27)
- Role of Ionic Liquid [EMIM]+[SCN]- in the Adsorption and Diffusion of Gases in Metal-Organic Frameworks. (2018) (26)
- Molecular simulation investigation into the performance of Cu-BTC metal-organic frameworks for carbon dioxide-methane separations. (2011) (25)
- Description of alternative refrigerants with BACKONE equations (1998) (25)
- Quantum and Classical Molecular Dynamics of Ionic Liquid Electrolytes for Na/Li-based Batteries: Molecular Origins of the Conductivity Behavior. (2016) (25)
- How ligands improve the hydrothermal stability and affect the adsorption in the IRMOF family. (2013) (24)
- A computational study of CO 2 , N 2 , and CH 4 adsorption in zeolites (2007) (24)
- Insights on the Molecular Mechanisms of Hydrogen Adsorption in Zeolites (2013) (24)
- Transferable force fields for adsorption of small gases in zeolites. (2015) (24)
- Role of hydrogen bonding in the capture and storage of ammonia in zeolites (2020) (23)
- Effect of the Confinement and Presence of Cations on Hydrogen Bonding of Water in LTA-Type Zeolite (2014) (23)
- Underlying Adsorption Mechanisms of Water in Hydrophobic and Hydrophilic Zeolite Imidazolate Frameworks: ZIF-71 and ZIF-90 (2015) (23)
- Improving Olefin Purification Using Metal Organic Frameworks with Open Metal Sites. (2018) (23)
- Zeolites for CO2-CO-O2 Separation to Obtain CO2-Neutral Fuels. (2018) (23)
- Accurate Simulations of the Vapor−Liquid Equilibrium of Important Organic Solvents and Other Diatomics (1997) (23)
- π-Complexation for olefin/paraffin separation using aluminosilicates (2020) (22)
- The selectivity of n-hexane hydroconversion on MOR-, MAZ-, and FAU-type (2004) (22)
- Strategies to Simultaneously Enhance the Hydrostability and the Alcohol–Water Separation Behavior of Cu-BTC (2013) (22)
- Acetylene Storage and Separation using Metal-Organic Frameworks with Open Metal Sites. (2019) (22)
- Toward a Transferable Set of Charges to Model Zeolitic Imidazolate Frameworks: Combined Experimental–Theoretical Research (2013) (21)
- Comparing gas separation performance between all known zeolites and their zeolitic imidazolate framework counterparts. (2016) (21)
- The Si-Ge substitutional series in the chiral STW Zeolite Structure Type (2018) (21)
- Critical Role of Dynamic Flexibility in Ge‐Containing Zeolites: Impact on Diffusion (2016) (20)
- On the performance of FAU and MFI zeolites for the adsorptive removal of a series of volatile organic compounds from air using molecular simulation. (2015) (20)
- Insights into the adsorption of water and small alcohols on the open-metal sites of Cu-BTC via molecular simulation (2015) (19)
- Simulation Study of Structural Changes in Zeolite RHO (2013) (19)
- Adsorption of n-Alkanes in MFI and MEL: Quasi-Equilibrated Thermodesorption Combined with Molecular Simulations (2016) (19)
- Molecular Dynamics Analysis of Charge Transport in Ionic-Liquid Electrolytes Containing Added Salt with Mono, Di, and Trivalent Metal Cations. (2018) (19)
- Zeolites for the selective adsorption of sulfur hexafluoride. (2015) (19)
- Impact of the Nature of Exchangeable Cations on LTA-Type Zeolite Hydration (2016) (19)
- Effective Model for Olefin/Paraffin Separation using (Co, Fe, Mn, Ni)-MOF-74 (2017) (18)
- Adsorptive process design for the separation of hexane isomers using zeolites. (2017) (18)
- A coarse-graining approach for the proton complex in protonated aluminosilicates. (2006) (17)
- Adsorptive separation of ethane and ethylene using IsoReticular Metal-Organic Frameworks (2017) (17)
- A Simulation Study of Hydrogen in Metal–Organic Frameworks (2010) (16)
- External Surface Adsorption on Silicalite-1 Zeolite Studied by Molecular Simulation (2011) (16)
- Exploring new methods and materials for enantioselective separations and catalysis (2014) (16)
- Insights into the microscopic behaviour of nanoconfined water: host structure and thermal effects (2015) (16)
- Entropic separations of mixtures of aromatics by selective face-to-face molecular stacking in one-dimensional channels of metal-organic frameworks and zeolites. (2015) (16)
- Further Extending the Dilution Range of the “Solvent-in-DES” Regime upon the Replacement of Water by an Organic Solvent with Hydrogen Bond Capabilities (2020) (16)
- Adsorption equilibrium of nitrogen dioxide in porous materials. (2018) (16)
- COK‐16: A Cation‐Exchanging Metal–Organic Framework Hybrid (2013) (15)
- Understanding and Exploiting Window Effects for Adsorption and Separations of Hydrocarbons (2015) (15)
- Influence of force field parameters on computed diffusion coefficients of CO2 in LTA-type zeolite (2012) (14)
- Separation of benzene from mixtures with water, methanol, ethanol, and acetone: highlighting hydrogen bonding and molecular clustering influences in CuBTC. (2015) (14)
- Enantioselective adsorption characteristics of aluminum-substituted MFI zeolites (2010) (14)
- Phase equilibria of a square-well monomer-dimer mixture: Gibbs ensemble computer simulation and statistical associating fluid theory for potentials of variable range (1998) (14)
- Ordering of n-Alkanes Adsorbed in the Micropores of AlPO4-5: A Combined Molecular Simulations and Quasi-Equilibrated Thermodesorption Study (2017) (14)
- Hydrogen bonding of water confined in zeolites and their zeolitic imidazolate framework counterparts (2014) (14)
- Elucidating alkane adsorption in sodium-exchanged zeolites from molecular simulations to empirical equations (2005) (14)
- EMIMBF4 in ternary liquid mixtures of water, dimethyl sulfoxide and acetonitrile as “tri-solvent-in-salt” electrolytes for high-performance supercapacitors operating at -70 °C (2021) (14)
- Evaluation of a new force field for describing the adsorption behavior of alkanes in various pure silica zeolites. (2006) (14)
- Phase Transition Induced by Gas Adsorption in Metal-Organic Frameworks. (2018) (14)
- Importance of Blocking Inaccessible Voids on Modeling Zeolite Adsorption: Revisited (2017) (14)
- Challenges of modeling nanostructured materials for photocatalytic water splitting. (2022) (14)
- Ion Transport in Electrolytes for Dye-Sensitized Solar Cells: A Combined Experimental and Theoretical Study (2014) (14)
- Improving Ammonia Production Using Zeolites (2019) (13)
- Thermostructural behaviour of Ni-Cr materials: modelling of bulk and nanoparticle systems. (2015) (13)
- Highly Selective Zeolite Topologies for Flue Gas Separation. (2016) (13)
- Exploiting the π-bonding for the separation of benzene and cyclohexane in zeolites (2020) (13)
- Aqueous Solutions of Ionic Liquids: Microscopic Assembly. (2016) (13)
- Dynamical properties and transport coefficients of Kihara linear fluids (1997) (13)
- Computing bubble-points of CO2/CH4 gas mixtures in ionic liquids from Monte Carlo simulations (2016) (13)
- Potential of polarizable force fields for predicting the separation performance of small hydrocarbons in M-MOF-74. (2018) (13)
- Potential of CO2 capture from flue gases by physicochemical and biological methods: A comparative study (2020) (13)
- Liquid self-diffusion of H2O and DMF molecules in Co-MOF-74: molecular dynamics simulations and dielectric spectroscopy studies. (2016) (13)
- Adsorption in Metal-Organic Frameworks (2013) (13)
- Solubilities of CO 2 , CH 4 , C 2 H 6 , and SO 2 in ionic liquids and Selexol from Monte Carlo simulations (2016) (13)
- Effective Monte Carlo Scheme for Multicomponent Gas Adsorption and Enantioselectivity in Nanoporous Materials (2010) (12)
- Corporate social responsibility and the transformation of the productive matrix for Ecuador sustainability (2017) (12)
- Gate-Opening Mechanism of Hydrophilic–Hydrophobic Metal–Organic Frameworks: Molecular Simulations and Quasi-Equilibrated Desorption (2018) (12)
- Influence of Flexibility on the Separation of Chiral Isomers in STW-Type Zeolite. (2018) (12)
- Effect of the molecular interactions on the separation of nonpolar mixtures using Cu-BTC metal–organic framework (2013) (12)
- Water adsorption in ideal and defective UiO-66 structures (2021) (11)
- Efficient modelling of ion structure and dynamics in inorganic metal halide perovskites (2020) (11)
- Transitioning from Ionic Liquids to Deep Eutectic Solvents (2022) (11)
- Optimisation of the Fischer-Tropsch process using zeolites for tail gas separation. (2014) (11)
- Design and development of a controlled pressure/temperature set-up for in situ studies of solid-gas processes and reactions in a synchrotron X-ray powder diffraction station. (2015) (11)
- Quasi-Equilibrated Thermodesorption Combined with Molecular Simulation for Adsorption and Separation of Hexane Isomers in Zeolites MFI and MEL (2017) (10)
- Stepped Propane Adsorption in Pure-Silica ITW Zeolite. (2018) (10)
- Identifying Zeolite Topologies for Storage and Release of Hydrogen (2018) (10)
- Enhancing the Water Capacity in Zr-Based Metal–Organic Framework for Heat Pump and Atmospheric Water Generator Applications (2019) (10)
- Adsorption and Diffusion of Water , Methanol , and Ethanol in All-Silica DD 3 R : Experiments and Simulation (2009) (10)
- Adsorption of Polar Enantiomers in Achiral Zeolites (2013) (10)
- Unravelling the influence of carbon dioxide on the adsorptive recovery of butanol from fermentation broth using ITQ-29 and ZIF-8. (2018) (10)
- Effect of lattice shrinking on the migration of water within zeolite LTA (2019) (9)
- Separation of Amyl Alcohol Isomers in ZIF-77. (2015) (9)
- NONEQUILIBRIUM PROPERTIES OF LINEAR POLAR KIHARA FLUIDS FROM MOLECULAR DYNAMICS. RESULTS FOR MODELS AND FOR LIQUID ACETONITRILE (1997) (9)
- Cadmium–BINOL Metal–Organic Framework for the Separation of Alcohol Isomers† (2016) (8)
- Effect of Light Gases in the Ethane/Ethylene Separation Using Zeolitic Imidazolate Frameworks (2018) (7)
- Intermediate states approach for adsorption studies in flexible metal-organic frameworks. (2019) (7)
- Influence of the sodium and calcium non-framework cations on the adsorption of hexane isomers in zeolite BEA (2011) (7)
- Structure of liquids composed of shifted dipole linear molecules. (2003) (7)
- New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves (2021) (7)
- In Silico Screening of Zeolites for High-Pressure Hydrogen Drying (2021) (6)
- Adsorption of Alkanes in Zeolites LTA and FAU: Quasi-Equilibrated Thermodesorption Supported by Molecular Simulations (2019) (6)
- On the application of chiral amplification via adsorption (2010) (6)
- Adsorption of Cyclohexane in Pure Silica Zeolites: High-Throughput Computational Screening Validated by Experimental Data. (2018) (6)
- Influence of charge distribution on the thermophysical and dynamical properties of polar linear molecules (2003) (5)
- Impact of Small Adsorbates in the Vibrational Spectra of Mg- and Zn-MOF-74 Revealed by First-Principles Calculations. (2020) (5)
- A new and more direct test of Hubbard relations from molecular mass distribution influence on linear liquid dynamics (1999) (5)
- Suitability of the Kihara Potential To Predict Molecular Spectra of Linear Polyatomic Liquids (2000) (5)
- Enhancing separation efficiency in European syngas industry by using zeolites (2021) (5)
- Metastable Zr/Hf-MOFs: the hexagonal family of EHU-30 and their water-sorption induced structural transformation (2021) (4)
- The vapour-liquid equilibrium of n-alkanes (1996) (4)
- Carbon Dioxide Capture Enhanced by Pre‐Adsorption of Water and Methanol in UiO‐66 (2021) (4)
- Diffusion Patterns in Zeolite MFI: The Cation Effect (2018) (4)
- Highlights of (bio-)chemical tools and visualization software for computational science (2019) (4)
- Aqueous cosolvent in Zwitterionic-based PILs as Electrolytes in 2.0 V Supercapacitors. (2020) (4)
- Revisiting Vibrational Spectroscopy to Tackle the Chemistry of Zr6O8 Metal-Organic Framework Nodes (2022) (4)
- Classical Molecular Dynamics Simulation of Kappa Squared Factor in Resonance Energy Transfer for Linear Dipole Models (2003) (4)
- Adsorption of Light Alcohols in a High Hydrophobic Metal Azolate Framework (2019) (3)
- Using Aliphatic Alcohols to Tune Benzene Adsorption in MAF‐6 (2019) (3)
- OCEAN: An Algorithm to Predict the Separation of Biogas Using Zeolites (2020) (3)
- The Role of Hydrogen Bonding in the Dehydration of Bioalcohols in Hydrophobic Pervaporation Membranes (2021) (3)
- What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI3 (2022) (3)
- Modifying the hydrophobic nature of MAF-6 (2021) (3)
- Molecular simulation of adsorption of n-alkanes in Na-MFI zeolites. Determination of empirical expressions (2005) (3)
- Modelling of the Complex between a 15‐Residue Peptide from mSos2 and the N‐Terminal SH3 Domain of Grb2 by Molecular‐Dynamics Simulation (2004) (3)
- Enantiomeric Adsorption of Lactic Acid Mixtures in Achiral Zeolites (2014) (3)
- Ammonia and Water in Zeolites Effect of Aluminum Distribution on the Heat of Adsorption (2022) (2)
- Inside Cover: Quantum and Classical Molecular Dynamics of Ionic Liquid Electrolytes for Na/Li-based Batteries: Molecular Origins of the Conductivity Behavior (ChemPhysChem 16/2016) (2016) (2)
- Fitting electron density as a physically sound basis for the development of interatomic potentials of complex alloys. (2018) (2)
- Can models of charged rods show features of undercooled liquids (2007) (2)
- Monte Carlo simulations of symmetric and asymmetric angular model liquids (2001) (2)
- Adsorption of Linear Alcohols in Amorphous Activated Carbons: Implications for Energy Storage Applications (2022) (1)
- Solubility of CO2 in Aqueous Formic Acid Solutions and the Effect of NaCl Addition: A Molecular Simulation Study (2022) (1)
- Defect-induced tuning of polarity-dependent adsorption in hydrophobic–hydrophilic UiO-66 (2022) (1)
- Searching the Microscopic Features Responsible for an Undercooled Liquid Behavior in Charged Rods (2006) (1)
- Separation of Volatile Organic Compounds in TAMOF-1 (2022) (1)
- Predictive Model for Optimizing Guest–Host Lennard–Jones Interactions in Zeolites (2011) (1)
- Evaluation of Zif-8 Flexible Force Fields for Structural and Mechanical Properties (2022) (1)
- On the design of models for an accurate description of the water - hematite interface (2021) (1)
- Effect of diol isomer/water mixtures on the stability of Zn-MOF-74. (2021) (1)
- Understanding the stability and structural properties of ordered nanoporous metals towards their rational synthesis (2022) (1)
- EVALUATIONS OF ENERGY SECURITY MEASURES : EXPERIENCE OF DIFFERENT COUNTRIES IN THE FIGHT UNLAWFUL USE OF ELECTRICITY AND COMPARISON WITH LATVIA 547 (2017) (0)
- Molecular Simulations of Adsorption and Diffusion in Crystalline Nanoporous Materials (2020) (0)
- On the Use of Water and Methanol with Zeolites for Heat Transfer (2022) (0)
- Synthesis of Formic Acid from Carbon Dioxide by Hydrogenation Using Metal-Organic Frameworks: A Molecular Simulation Study (2023) (0)
- Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities (2023) (0)
- Computational Approaches to Zeolite-Based Adsorption Processes (2020) (0)
- How fast do defects migrate in halide perovskites: insights from on-the-fly machine-learned force fields. (2023) (0)
- High-pressure liquid phase hydroconversion of heptane / nonane mix on Pt / HY zeolite catalyst (2003) (0)
- A new insight on the structural changes of linear quadrupole liquids. (2005) (0)
- Molecular Dynamics Analysis of Charge Transport in Ionic Liquid Electrolytes containing added salt with Mono, Di, and Trivalent Metal Cations (2018) (0)
- Thermostructural Characterization of Silicon Carbide Nanocomposite Materials via Molecular Dynamics Simulations (2021) (0)
- Equivariant Networks for Porous Crystalline Materials (2023) (0)
- Correction to : Using Aliphatic Alcohols to Tune Benzene Adsorption in MAF-6 (Advanced Theory and Simulations, (2019), 2, 11, (1900112), 10.1002/adts.201900112) (2020) (0)
- Inside Cover: Aqueous Solutions of Ionic Liquids: Microscopic Assembly (ChemPhysChem 3/2016) (2016) (0)
- Molecular Dynamics Simulation of Organohalide Perovskite Precursors: solvent effects in the formation of Perovskite solar cells (2015) (0)
- Chiral concepts in s-block metal chemistry (2016) (0)
- Understanding Aluminium Location and Non-framework Ions Effects on Alkane Adsorption in Aluminosilicates: A Molecular Simulation Study (2007) (0)
- COK-16: a tunable MOF with cation exchange properties (2013) (0)
- In Silico Screening of Ordered Crystalline Nanoporous Adsorbents for Separation of Alkane Isomers (2012) (0)
- Entropy Effects During Sorption of Alkanes in Zeolites (2002) (0)
- Delft University of Technology Computing bubble-points of CO2/CH4 gas mixtures in ionic liquids from Monte Carlo simulations (2015) (0)
- Guest Editorial (2009) (0)
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