Berend Smit
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Berend Smitchemistry Degrees
Chemistry
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Chemical Engineering
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Chemistry
Berend Smit's Degrees
- PhD Chemical Engineering University of California, Berkeley
- Masters Chemistry University of California, Berkeley
- Bachelors Chemistry University of California, Berkeley
Why Is Berend Smit Influential?
(Suggest an Edit or Addition)Berend Smit'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
- Understanding molecular simulation: from algorithms to applications (1996) (8158)
- Understanding Molecular Simulation (2001) (6097)
- Carbon dioxide capture: prospects for new materials. (2010) (3070)
- Carbon capture and storage (CCS): the way forward (2018) (1582)
- Carbon capture and storage (CCS): the way forward (2018) (1582)
- Understanding molecular simulation : from algorithms to applications. 2nd ed. (2002) (946)
- Cooperative insertion of CO2 in diamine-appended metal-organic frameworks (2015) (849)
- Molecular Dynamics Simulations (2002) (610)
- Molecular simulations of zeolites: adsorption, diffusion, and shape selectivity. (2008) (582)
- In silico screening of carbon-capture materials. (2012) (479)
- Towards a molecular understanding of shape selectivity (2008) (424)
- Metal-organic frameworks as adsorbents for hydrogen purification and precombustion carbon dioxide capture. (2011) (422)
- Selective binding of O2 over N2 in a redox-active metal-organic framework with open iron(II) coordination sites. (2011) (400)
- Molecular Simulations of Adsorption Isotherms for Linear and Branched Alkanes and Their Mixtures in Silicalite (1999) (396)
- Computer simulations of vapor-liquid phase equilibria of n-alkanes (1995) (391)
- Metal–organic framework with optimally selective xenon adsorption and separation (2016) (389)
- Phase diagrams of Lennard‐Jones fluids (1992) (382)
- Effect of cholesterol on the structure of a phospholipid bilayer (2009) (366)
- Simulating the critical behaviour of complex fluids (1993) (360)
- Mapping of Functional Groups in Metal-Organic Frameworks (2013) (359)
- The Swelling of Clays: Molecular Simulations of the Hydration of Montmorillonite (1996) (345)
- Why clays swell (2002) (340)
- Novel scheme to study structural and thermal properties of continuously deformable molecules (1992) (327)
- Accelerating Monte Carlo Sampling (2002) (314)
- Commensurate ‘freezing’ of alkanes in the channels of a zeolite (1995) (300)
- United Atom Force Field for Alkanes in Nanoporous Materials (2004) (284)
- Ab initio carbon capture in open-site metal-organic frameworks. (2012) (283)
- Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal–organic frameworks (2014) (278)
- Direct Air Capture of CO2 with Chemicals: A Technology Assessment for the APS Panel on Public Affairs (2011) (276)
- Mesoscopic models of biological membranes (2006) (268)
- Computer simulations in the {Gibbs} ensemble (1989) (263)
- Data-driven design of metal–organic frameworks for wet flue gas CO2 capture (2019) (257)
- Chemie in cyberspace (1999) (255)
- Comparative molecular simulation study of CO2/N2 and CH4/N2 separation in zeolites and metal-organic frameworks. (2009) (253)
- Molecular Simulation Studies of Separation of CO2/N2, CO2/CH4, and CH4/N2 by ZIFs (2010) (244)
- The materials genome in action: identifying the performance limits for methane storage (2015) (239)
- Computer simulations of a water/oil interface in the presence of micelles (1990) (235)
- Correction: Corrigendum: Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal–organic frameworks (2015) (235)
- Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn) (2014) (232)
- Lithium-doped 3D covalent organic frameworks: high-capacity hydrogen storage materials. (2009) (232)
- Simulation studies of protein-induced bilayer deformations, and lipid-induced protein tilting, on a mesoscopic model for lipid bilayers with embedded proteins. (2005) (226)
- Chapter 3 – Monte Carlo Simulations (2002) (220)
- Carbon Dioxide Capture: Prospects for New Materials (2010) (217)
- Understanding the role of sodium during adsorption: a force field for alkanes in sodium-exchanged faujasites. (2004) (214)
- Small-Molecule Adsorption in Open-Site Metal–Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design (2015) (212)
- The mechanism of carbon dioxide adsorption in an alkylamine-functionalized metal-organic framework. (2013) (194)
- Big-Data Science in Porous Materials: Materials Genomics and Machine Learning (2020) (184)
- Doping of alkali, alkaline-earth, and transition metals in covalent-organic frameworks for enhancing CO2 capture by first-principles calculations and molecular simulations. (2010) (184)
- What makes a polar liquid a liquid? (1993) (183)
- Simulating the Self-Assembly of Gemini (Dimeric) Surfactants (1994) (181)
- Systematic Tuning and Multifunctionalization of Covalent Organic Polymers for Enhanced Carbon Capture. (2015) (178)
- Phase behavior of model lipid bilayers. (2005) (177)
- On the flexibility of metal-organic frameworks. (2014) (175)
- What Are the Best Materials To Separate a Xenon/Krypton Mixture? (2015) (174)
- Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials (2012) (170)
- Reversible CO binding enables tunable CO/H₂ and CO/N₂ separations in metal-organic frameworks with exposed divalent metal cations. (2014) (166)
- Structure of a water/oil interface in the presence of micelles: A computer simulation study (1991) (166)
- Molecular Simulations of Swelling Clay Minerals (2004) (165)
- Understanding CO2 dynamics in metal-organic frameworks with open metal sites. (2013) (163)
- Computer simulations of the energetics and siting of n-alkanes in zeolites (1994) (159)
- Calculation of the chemical potential in the Gibbs ensemble (1989) (159)
- Understanding the diversity of the metal-organic framework ecosystem (2020) (158)
- Entropy effects during sorption of alkanes in zeolites. (2002) (158)
- Investigation of Surfactant Efficiency Using Dissipative Particle Dynamics (2003) (158)
- Direct simulation of phase equilibria of chain molecules. (1992) (155)
- Molecular simulations of lipid-mediated protein-protein interactions. (2008) (154)
- Evaluating different classes of porous materials for carbon capture (2014) (154)
- Improving the efficiency of the configurational-bias Monte Carlo algorithm (1998) (154)
- Materials Cloud, a platform for open computational science (2020) (146)
- Hysteresis in clay swelling induced by hydrogen bonding: accurate prediction of swelling states. (2006) (144)
- pyIAST: Ideal adsorbed solution theory (IAST) Python package (2016) (143)
- Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage (2017) (139)
- INTRODUCTION TO CARBON CAPTURE AND SEQUESTRATION (2014) (137)
- In silico design of porous polymer networks: high-throughput screening for methane storage materials. (2014) (136)
- A hybrid absorption–adsorption method to efficiently capture carbon (2014) (136)
- Adsorption of Linear and Branched Alkanes in the Zeolite Silicalite-1 (1998) (134)
- Design of a metal-organic framework with enhanced back bonding for separation of N₂ and CH₄. (2014) (134)
- Vapor-liquid equilibria of the two-dimensional Lennard-Jones fluid(s) (1991) (132)
- Force-Field Prediction of Materials Properties in Metal-Organic Frameworks (2016) (132)
- Phase Behavior and Induced Interdigitation in Bilayers Studied with Dissipative Particle Dynamics (2003) (131)
- Quantifying similarity of pore-geometry in nanoporous materials (2017) (129)
- Force field parametrization through fitting on inflection points in isotherms. (2004) (128)
- Carrier capture into a semiconductor quantum well. (1993) (127)
- Predicting large CO2 adsorption in aluminosilicate zeolites for postcombustion carbon dioxide capture. (2012) (126)
- Accurate Characterization of the Pore Volume in Microporous Crystalline Materials (2017) (125)
- Introduction: Carbon Capture and Separation. (2017) (125)
- Grand canonical Monte Carlo simulations of chain molecules: adsorption isotherms of alkanes in zeolites (1995) (121)
- Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory. (2005) (121)
- Understanding Trends in CO2 Adsorption in Metal-Organic Frameworks with Open-Metal Sites. (2014) (119)
- Molecular simulations of the vapour-liquid coexistence curve of methanol (1995) (113)
- The Shape Selectivity of Paraffin Hydroconversion on TON-, MTT-, and AEL-Type Sieves (1999) (113)
- Molecular simulation of the DMPC-cholesterol phase diagram. (2010) (112)
- Capturing chemical intuition in synthesis of metal-organic frameworks (2019) (111)
- Understanding the loading dependence of self-diffusion in carbon nanotubes. (2005) (109)
- Phase behavior of monomeric mixtures and polymer solutions with soft interaction potentials (2001) (108)
- Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks. (2014) (107)
- The Role of Machine Learning in the Understanding and Design of Materials (2020) (104)
- Enhanced adsorption selectivity of hydrogen/methane mixtures in metal-organic frameworks with interpenetration: A molecular simulation study (2008) (103)
- Computational screening of porous metal‐organic frameworks and zeolites for the removal of SO2 and NOx from flue gases (2014) (102)
- Computational development of the nanoporous materials genome (2017) (100)
- Simulating the adsorption isotherms of methane, ethane, and propane in the zeolite silicalite (1995) (99)
- Porous Metal–Organic Framework@Polymer Beads for Iodine Capture and Recovery Using a Gas‐Sparged Column (2018) (98)
- Concurrent Photocatalytic Hydrogen Generation and Dye Degradation Using MIL‐125‐NH2 under Visible Light Irradiation (2018) (98)
- Molecular simulations in zeolitic process design (2003) (98)
- Sorption-Induced Diffusion-Selective Separation of Hydrocarbon Isomers Using Silicalite (1998) (96)
- Cooperative insertion of CO 2 in diamine-appended metal-organic frameworks (2015) (96)
- Effects of chain length of surfactants on the interfacial tension: Molecular dynamics simulations and experiments. (1990) (95)
- Large-scale screening of zeolite structures for CO2 membrane separations. (2013) (94)
- New materials for methane capture from dilute and medium-concentration sources (2013) (94)
- Simulating the Adsorption of Alkanes in Zeolites (1994) (93)
- CO2 capture by metal-organic frameworks with van der Waals density functionals. (2012) (92)
- Adsorption isotherms of water in Li–, Na–, and K–montmorillonite by molecular simulation (2001) (92)
- Molecular simulation study of the competitive adsorption of H2O and CO2 in zeolite 13X. (2013) (92)
- The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials (2017) (91)
- Investigation of Entropy effects during Sorption of Mixtures of Alkanes in MFI zeolite (2002) (90)
- Simulating the self-assembly of model membranes (1999) (90)
- Mobility of adsorbed species in zeolites: A molecular dynamics simulation of xenon in silicalite. (1990) (89)
- Metal Substitution as the Method of Modifying Electronic Structure of Metal–Organic Frameworks (2019) (87)
- Molecular simulation of loading dependent slow diffusion in confined systems. (2004) (87)
- Parallel Monte Carlo simulations. (1995) (86)
- Computer simulations of surfactant self-assembly. (1993) (86)
- Are pressure fluctuation-based equilibrium methods really worse than nonequilibrium methods for calculating viscosities? (2009) (86)
- From Algorithms to Applications (2007) (84)
- Simulating induced interdigitation in membranes. (2004) (84)
- Ligand-assisted enhancement of CO2 capture in metal-organic frameworks. (2012) (84)
- Large-scale computational screening of zeolites for ethane/ethene separation. (2012) (82)
- Adsorption and separation of linear and branched alkanes on carbon nanotube bundles from configurational-bias Monte Carlo simulation (2005) (82)
- Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal–Organic Frameworks (2016) (81)
- Electrostatic analogy for surfactant assemblies (1992) (81)
- Influence of isotherm inflection on diffusion in silicalite (1999) (80)
- Energetics of n-alkanes in zeolites: a configurational-bias Monte Carlo investigation into pore size dependence (1996) (80)
- Molecular-dynamics simulations of amphiphilic molecules at a liquid-liquid interface. (1988) (79)
- Vapour-liquid equilibria for Stockmayer fluids (1989) (77)
- Theoretical Simulation of n-Alkane Cracking on Zeolites (2010) (77)
- Separation of Alkane Isomers by Exploiting Entropy Effects during Adsorption on Silicalite-1: A Configurational-Bias Monte Carlo Simulation Study (2001) (76)
- Molecular simulations of mesoscopic bilayer phases. (2003) (75)
- Simulating the effect of nonframework cations on the adsorption of alkanes in MFI-type zeolites (2003) (75)
- Molecular simulation of the effect of cholesterol on lipid-mediated protein-protein interactions. (2010) (74)
- Understanding the phase behavior of coarse-grained model lipid bilayers through computational calorimetry. (2012) (73)
- Effects of Zeolite Structural Confinement on Adsorption Thermodynamics and Reaction Kinetics for Monomolecular Cracking and Dehydrogenation of n-Butane. (2016) (72)
- Optimizing nanoporous materials for gas storage. (2014) (72)
- Rational Design of a Low-Cost, High-Performance Metal–Organic Framework for Hydrogen Storage and Carbon Capture (2016) (72)
- Computer Simulation of Incommensurate Diffusion in Zeolites: Understanding Window Effects (2003) (72)
- Molecular simulation of adsorption of short linear alkanes and their mixtures in silicalite (1998) (71)
- Generating carbon schwarzites via zeolite-templating (2018) (71)
- Loading dependence of the diffusion coefficient of methane in nanoporous materials. (2006) (70)
- Vapour-liquid equilibria of Stockmayer fluids: computer simulations and perturbation theory (1993) (69)
- Understanding Diffusion in Nanoporous Materials (2006) (68)
- Improved united-atom force field for 1-alkyl-3-methylimidazolium chloride. (2010) (67)
- Shape Selectivity in Hydrocarbon Conversion (2001) (67)
- Incommensurate diffusion in confined systems. (2003) (66)
- Unexpected length dependence of the solubility of chain molecules (1992) (66)
- First-principles Hubbard U approach for small molecule binding in metal-organic frameworks. (2016) (65)
- In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications (2018) (65)
- Mail-Order Metal–Organic Frameworks (MOFs): Designing Isoreticular MOF-5 Analogues Comprising Commercially Available Organic Molecules (2013) (63)
- High-Throughput Characterization of Porous Materials Using Graphics Processing Units. (2012) (63)
- Comparison of mesoscopic phospholipid-water models (2004) (62)
- Evaluation of various water models for simulation of adsorption in hydrophobic zeolites (2009) (61)
- Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent–Organic Frameworks (2019) (61)
- Effect of surfactant structure on interfacial properties (2003) (60)
- Critical Factors Driving the High Volumetric Uptake of Methane in Cu₃(btc)₂. (2015) (59)
- Understanding cage effects in the n-alkane conversion on zeolites (2006) (59)
- A New United Atom Force Field for Adsorption of Alkenes in Zeolites (2008) (58)
- On the Thermodynamics of Framework Breathing: A Free Energy Model for Gas Adsorption in MIL-53 (2013) (58)
- Understanding the window effect in zeolite catalysis. (2003) (58)
- Simulating Tethered Polymer Layers in Shear Flow with the Dissipative Particle Dynamics Technique (2002) (58)
- Differences between MFI- and MEL-Type Zeolites in Paraffin Hydrocracking (2001) (58)
- Simulation of Alkane Adsorption in the Aluminophosphate Molecular Sieve AlPO4−5 (1998) (58)
- A molecular mechanism of hysteresis in clay swelling. (2004) (57)
- Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5 (2012) (57)
- Probing adsorption interactions in metal-organic frameworks using X-ray spectroscopy. (2013) (56)
- Distinguishing Metal–Organic Frameworks (2018) (55)
- High-Throughput Screening Approach for Nanoporous Materials Genome Using Topological Data Analysis: Application to Zeolites (2018) (55)
- Photocatalytic hydrogen generation from a visible-light responsive metal–organic framework system: the impact of nickel phosphide nanoparticles (2018) (55)
- In-Depth Study of the Influence of Host-Framework Flexibility on the Diffusion of Small Gas Molecules in One-Dimensional Zeolitic Pore Systems (2007) (55)
- Pre-transition effects mediate forces of assembly between transmembrane proteins (2016) (54)
- The influence of non-framework sodium cations on the adsorption of alkanes in MFI- and MOR-type zeolites (2002) (54)
- Capillary Phase Transitions of n-Alkanes in a Carbon Nanotube (2004) (53)
- The mobility of adsorbed species in zeolites: Methane, ethane and propane diffusivities (1991) (53)
- Improving the Mechanical Stability of Metal–Organic Frameworks Using Chemical Caryatids (2018) (53)
- In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis (2016) (52)
- Monte Carlo simulations on the relation between the structure and properties of zeolites: the adsorption of small hydrocarbons (1988) (52)
- Viscosities of the mixtures of 1-ethyl-3-methylimidazolium chloride with water, acetonitrile and glucose: a molecular dynamics simulation and experimental study. (2010) (52)
- Simulating the effect of alcohol on the structure of a membrane (2004) (52)
- Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Brønsted Acid Sites in Zeolites (2015) (52)
- Anomalous Effects of Velocity Rescaling Algorithms: The Flying Ice Cube Effect Revisited. (2018) (52)
- Photocatalytic Hydrogen Generation from a Visible-Light-Responsive Metal–Organic Framework System: Stability versus Activity of Molybdenum Sulfide Cocatalysts (2018) (51)
- Molecular dynamics studies of polar/nonpolar fluid mixtures. I. Mixtures of Lennard-Jones and Stockmayer fluids (1990) (50)
- Unexpected Diffusion Anisotropy of Carbon Dioxide in the Metal-Organic Framework Zn2(dobpdc). (2018) (49)
- The Grand Challenges in Carbon Capture, Utilization, and Storage (2014) (48)
- In Silico Discovery of High Deliverable Capacity Metal–Organic Frameworks (2015) (48)
- Understanding zeolite catalysis: inverse shape selectivity revised. (2002) (47)
- Shape selectivity through entropy (2003) (47)
- Efficient Parallel Implementation of Molecular Dynamics on a Toroidal Network. Part I. Parallelizing Strategy (1993) (47)
- Adsorption and Diffusion of n-Hexane/2-Methylpentane Mixtures in Zeolite Silicalite: Experiments and Modeling (2001) (46)
- Preserving Porosity of Mesoporous Metal-Organic Frameworks through the Introduction of Polymer Guests. (2019) (46)
- Computer modelling of microporous materials. (2004) (46)
- Configurational Entropy Effects during Sorption of Hexane Isomers in Silicalite (2001) (46)
- Vapor-liquid equilibria of model alkanes. (1993) (46)
- Simulation of adsorption and diffusion of hydrocarbons in zeolites (1997) (45)
- Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials (2018) (45)
- Mesoscopic simulations of phase transitions in lipid bilayers (2004) (45)
- 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)
- Recoil growth algorithm for chain molecules with continuous interactions (1999) (44)
- Vapour-liquid equilibria for quadrupolar Lennard-Jones fluids (1990) (44)
- LithiumhDoped 3D Covalent Organic Frameworks: HighhCapacity Hydrogen Storage Materials (2009) (43)
- Diffusion of isobutane in silicalite studied by transition path sampling (2000) (43)
- Bias free multiobjective active learning for materials design and discovery (2020) (43)
- CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations (2014) (43)
- Monte Carlo Simulations in Various Ensembles (2002) (42)
- Computer simulations of surfactant self assembly. (1993) (42)
- Simulating the effect of surfactant structure on bending moduli of monolayers. (2004) (42)
- Monte Carlo Study on the Water Meniscus Condensation and Capillary Force in Atomic Force Microscopy (2012) (41)
- Carbon Capture and Storage: introductory lecture. (2016) (41)
- Alkane hydrocracking: shape selectivity or kinetics? (2004) (41)
- Similarity-driven discovery of zeolite materials for adsorption-based separations. (2012) (40)
- Molecular dynamics simulations of the surface tension of n-hexane, n-decane and n-hexadecane (2002) (40)
- A computational method to characterize framework aluminum in aluminosilicates. (2007) (40)
- Diffusion of chain molecules and mixtures in carbon nanotubes: the effect of host lattice flexibility and theory of diffusion in the Knudsen regime. (2007) (40)
- Effect of a density-dependent potential on the phase behavior of fluids. (1992) (38)
- Selective exciton formation in thin GaAs/AlxGa1-xAs quantum wells. (1993) (38)
- On the Effects of the External Surface on the Equilibrium Transport in Zeolite Crystals (2010) (38)
- Monte Carlo simulations in zeolites (2001) (38)
- Long-Range Interactions (2002) (37)
- Molecular simulation of hydrogen diffusion in interpenetrated metal-organic frameworks. (2008) (37)
- Dynamically corrected transition state theory calculations of self-diffusion in anisotropic nanoporous materials. (2006) (37)
- Fluid-fluid phase separation in a Repulsive $alpha$-$exp$-6 mixture: a comparison with the full $alpha$-$exp$-6 mixture by means of computer simulations (1990) (36)
- Chain length effects of linear Alkanes in Zeolite Ferrierite. 1. Sorption and 13C NMR Experiments (1998) (36)
- A novel algorithm to model the influence of host lattice flexibility in molecular dynamics simulations: loading dependence of self-diffusion in carbon nanotubes. (2006) (36)
- Nucleobase pairing and photodimerization in a biologically derived metal-organic framework nanoreactor (2019) (36)
- Temperature and size effects on diffusion in carbon nanotubes. (2006) (36)
- Commensurate Freezing of n‐Alkanes in Silicalite (1995) (36)
- Molecular simulations of surface forces and film rupture in oil/water/surfactant systems. (2004) (36)
- CO2 induced phase transitions in diamine-appended metal–organic frameworks (2015) (35)
- Vapour-liquid equilibria of the hard core Yukawa fluid (1991) (35)
- Monte Carlo renormalization of the 3D Ising model: Analyticity and convergence. (1996) (35)
- Efficient Monte Carlo Simulations of Gas Molecules Inside Porous Materials. (2012) (35)
- Molecular dynamics simulations of model oil/water/surfactant systems (1994) (35)
- Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution (2020) (35)
- Predicting Local Transport Coefficients at Solid–Gas Interfaces (2012) (35)
- Enhanced Visible-Light-Driven Hydrogen Production through MOF/MOF Heterojunctions. (2021) (35)
- In Silico Design of Three-Dimensional Porous Covalent Organic Frameworks via Known Synthesis Routes and Commercially Available Species (2014) (34)
- Understanding CO2Dynamics in Metal-Organic Frameworks with Open Metal Sites (2013) (33)
- Water adsorption in metal–organic frameworks with open‐metal sites (2015) (33)
- Molecular understanding of diffusion in confinement. (2005) (33)
- An explicit expression for finite-size corrections to the chemical potential (1989) (32)
- Molecular Monte Carlo Simulations Using Graphics Processing Units: To Waste Recycle or Not? (2011) (32)
- Statistical mechanical model of gas adsorption in porous crystals with dynamic moieties (2017) (32)
- Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites (2018) (32)
- Location and conformation of n-alkanes in zeolites: An analysis of configurational-bias Monte Carlo calculations (1996) (31)
- High-throughput computational screening of nanoporous adsorbents for CO2 capture from natural gas (2016) (31)
- Diffusion in confinement: kinetic simulations of self- and collective diffusion behavior of adsorbed gases. (2012) (31)
- Mixed-linker UiO-66: structure-property relationships revealed by a combination of high-resolution powder X-ray diffraction and density functional theory calculations. (2017) (31)
- Small scale membrane mechanics (2014) (30)
- Charge Separation and Charge Carrier Mobility in Photocatalytic Metal‐Organic Frameworks (2020) (30)
- Coster-kronig decay of the ar2s hole observed by auger-threshold photoelectron coincidence spectroscopy (2000) (30)
- Pyrene-based metal organic frameworks: from synthesis to applications. (2021) (30)
- Adsorbate-induced lattice deformation in IRMOF-74 series (2017) (30)
- Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal–Organic Frameworks (2017) (30)
- Understanding Small‐Molecule Interactions in Metal–Organic Frameworks: Coupling Experiment with Theory (2015) (29)
- On the Electronic and Optical Properties of Metal–Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2 (2020) (29)
- Evaluating mixture adsorption models using molecular simulation (2013) (29)
- A novel integrated Cr(vi) adsorption–photoreduction system using MOF@polymer composite beads (2020) (29)
- Toward smart carbon capture with machine learning (2021) (29)
- In silico discovery of covalent organic frameworks for carbon capture. (2020) (29)
- Molecular path control in zeolite membranes. (2005) (28)
- Chain length dependencies of the bending modulus of surfactant monolayers. (2004) (28)
- Understanding Aluminum Location and Non-framework Ions Effects on Alkane Adsorption in Aluminosilicates: A Molecular Simulation Study (2007) (28)
- Preequilibrium proton emission induced by 80 and 120 MeV protons incident on 90Zr. (1991) (28)
- Text Mining Metal-Organic Framework Papers (2017) (28)
- Shape-selective n-alkane hydroconversion at exterior zeolite surfaces (2008) (27)
- Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort. (2013) (27)
- Metal-organic frameworks as kinetic modulators for branched selectivity in hydroformylation (2020) (27)
- Cutting the cost of carbon capture: a case for carbon capture and utilization. (2016) (27)
- Chain length effects of linear Alkanes in Zeolite Ferrierite. 2. Molecular Simulations (1998) (27)
- AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows (2020) (27)
- Carbons with Regular Pore Geometry Yield Fundamental Insights into Supercapacitor Charge Storage (2019) (27)
- Impact of the strength and spatial distribution of adsorption sites on methane deliverable capacity in nanoporous materials (2017) (26)
- Computer simulations of surfactant structures. (1996) (26)
- Combining Dissipative Particle Dynamics and Monte Carlo Techniques (1998) (25)
- Biporous Metal–Organic Framework with Tunable CO2/CH4 Separation Performance Facilitated by Intrinsic Flexibility (2018) (25)
- High Pressure Liquid Phase Hydroconversion of Heptane/Nonane Mixture on Pt/H-Y Zeolite Catalyst (2003) (25)
- Robust driving forces for transmembrane helix packing. (2012) (24)
- Modeling Methane Adsorption in Interpenetrating Porous Polymer Networks (2013) (24)
- Using collective knowledge to assign oxidation states of metal cations in metal–organic frameworks (2021) (24)
- Solid-solid and liquid-solid phase equilibria for the restricted primitive model (1996) (24)
- Data-driven design of metal–organic frameworks for wet flue gas CO 2 capture (2020) (24)
- Efficient Determination of Accurate Force Fields for Porous Materials Using ab Initio Total Energy Calculations (2014) (23)
- Two-sided bounds on the free energy from local states in Monte Carlo simulations (1989) (23)
- Introduction to Molecular Simulation and Statistical Thermodynamics (2009) (23)
- SELFIES and the future of molecular string representations (2022) (23)
- Automated Multiscale Approach To Predict Self-Diffusion from a Potential Energy Field (2019) (23)
- Pushing the limit of Cs incorporation into FAPbBr3 perovskite to enhance solar cells performances (2019) (22)
- Metal–Organic Frameworks Invert Molecular Reactivity: Lewis Acidic Phosphonium Zwitterions Catalyze the Aldol-Tishchenko Reaction (2017) (22)
- Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks (2017) (22)
- The condition of microscopic reversibility in Gibbs ensemble Monte Carlo simulations of phase equilibria (1995) (22)
- The selectivity of n-hexane hydroconversion on MOR-, MAZ-, and FAU-type (2004) (22)
- Carbon capture turned upside down: high-temperature adsorption & low-temperature desorption (HALD) (2015) (21)
- Lanthanide-based near-infrared emitting metal-organic frameworks with tunable excitation wavelengths and high quantum yields. (2018) (21)
- Local-states method for the calculation of free energies in Monte Carlo simulations of lattice models. (1990) (21)
- Novel scheme to study structural and thermal properties of continuously deformable molecules (1992) (21)
- On the efficient sampling of pathways in the transition path ensemble (2001) (21)
- Evidence of phase separation in mixtures of Lennard-Jones and Stockmayer fluids (1988) (21)
- Molecular simulations of adsorption isotherms of small alkanes in FER-, TON-, MTW-, and DON-type zeolites (2004) (21)
- Parallel Gibbs-ensemble simulations (1995) (20)
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- Discovery of a fundamental force related to a membrane's order-disorder transition that can govern protein self-assembly in membranes (2015) (0)
- Masthead (Adv. Theory Simul. 3/2021) (2021) (0)
- Masthead (Adv. Theory Simul. 6/2022) (2022) (0)
- Free Energy of Chain Molecules (2002) (0)
- Introduction to Geological Sequestration (2014) (0)
- Chapter 1: Energy and Electricity (2014) (0)
- Van der Waals density functional study of water binding in metal-organic frameworks (2013) (0)
- Author response: Pre-transition effects mediate forces of assembly between transmembrane proteins (2016) (0)
- Experimental and theoretical approach to the study of CO2 adsorption in an extensive family of metal-organic frameworks (2015) (0)
- Masthead (Adv. Theory Simul. 7/2022) (2020) (0)
- Predicting Product Distribution of Propene Dimerization in Nanoporous Materials (Data Download) (2017) (0)
- Fluids and Rocks (2014) (0)
- Reply to “Inconsistencies in the specific nucleobase pairing motif prone to photodimerization in a MOF nanoreactor” (2022) (0)
- UvA-DARE ( Digital Academic Repository ) Effect of surfactant structure on interfacial properties (2017) (0)
- Simulating the effect of alcoho l on the structure of a membrane (2004) (0)
- Simulating the self-assembly of (dimeric) gemini surfactants (1994) (0)
- of Tail Corrections in the Molecular Simulations of Materials. (2019) (0)
- Can we systematically rank the performance of any existing material for sorbent-based carbon capture? (2022) (0)
- Masthead (Adv. Theory Simul. 8/2021) (2021) (0)
- Understanding the Phase Changes of Coarse-Grained Model Bilayers Through Computational Calorimetry (2011) (0)
- Chapter 2 Statistical Mechanics in a Nutshell Adapted from : “ Understanding Molecular Simulation (2019) (0)
- Capturing chemical intuition in synthesis of metal-organic frameworks (2019) (0)
- Masthead (Adv. Theory Simul. 6/2021) (2021) (0)
- Conducting polymer nanostructures for implantable biosensing applications (2016) (0)
- Masthead (Adv. Theory Simul. 12/2019) (2019) (0)
- Metal-organic framework-based oxygen carriers with antioxidant activity resulting from the incorporation of gold nanozymes. (2023) (0)
- Masthead (Adv. Theory Simul. 4/2020) (2020) (0)
- Simulating surfactant self-assembly (1994) (0)
- Masthead (Adv. Theory Simul. 4/2023) (2023) (0)
- Associating lattice fluids near hard and interacting walls. (1996) (0)
- Modelling - from molecules to mega-scale: general discussion. (2016) (0)
- Computational Design of Metal--Organic Frameworks with High Methane Deliverable Capacity (2016) (0)
- Two-sided bound on the free energy from local states in Monte Carlo simulations (2004) (0)
- Large-Scale Geological Carbon Sequestration (2014) (0)
- TiO2 Based Photocatalysts for CO2 Photoreduction (2022) (0)
- Correction: CO 2 induced phase transitions in diamine-appended metal – organic frameworks † (2019) (0)
- Monte Carlo Simulations for Studying Complex Fluids (1998) (0)
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