Berend Smit

Q: What Schools Are Affiliated With Berend Smit

Berend Smit is affiliated with the following schools: University of Amsterdam, University of California, Berkeley, California Institute of Technology, ETH Zurich, University of Minnesota, École Polytechnique Fédérale de Lausanne, Hamburg University of Technology, Stanford University, Eindhoven University of Technology

Berend Smit's AcademicInfluence.com Rankings

Berend Smit

Chemistry

#944

World Rank

#1531

Historical Rank

Chemical Engineering

#45

World Rank

#54

Historical Rank

chemistry Degrees

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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

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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)
Sim-to-real transfer reinforcement learning for control of thermal effects of an atmospheric pressure plasma jet (2019) (20)
Large-solid-angle study of pion absorption on 3He. (1994) (20)
Understanding diffusion in nanoporous materials. (2006) (20)
Erratum: “Computer simulations of vapor–liquid phase equilibria of n-alkanes” [J. Chem. Phys. 102, 2126 (1995)] (1998) (20)
Molecular Simulation Studies of Separation of CO 2 / N 2 , CO 2 / CH 4 , and CH 4 / N 2 by ZIFs (2010) (20)
Molecular dynamics studies of polar/nonpolar fluid mixtures. II. Mixtures of Stockmayer and polarizable Lennard-Jones fluids. (1992) (19)
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Chemical Hieroglyphs: Abstract Depiction of Complex Void Space Topology of Nanoporous Materials (2010) (10)
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Effects of Zeolite Pore and Cage Topology on Thermodynamics of n-Alkane Adsorption at Brønsted Protons in Zeolites at High Temperature (2017) (3)
Pore-geometry recognition: on the importance of quantifying similarity in nanoporous materials (2017) (3)
Pre-Transition Effects Mediate Forces of Assembly between Transmembrane Proteins: The Orderphobic Effect (2015) (3)
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Characterization of Chemisorbed Species and Active Adsorption Sites in Mg–Al Mixed Metal Oxides for High-Temperature CO2 Capture (2022) (3)
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Toward Optimal Photocatalytic Hydrogen Generation from Water Using Pyrene-Based Metal–Organic Frameworks (2021) (2)
Computer-Aided Search for Materials to Store Natural Gas for Vehicles (2015) (2)
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Clustering of Proteins Embedded in Lipid Bilayers: a Monte Carlo Study (2007) (2)
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Improving the eÅ ciency of the con® gurational-bias Monte Carlo algorithm (1998) (1)
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Advanced methodology for screening of novel adsorption materials for cost-efficient CO2 capture (2021) (1)
Synthesis of Metal-Organic Frameworks: capturing chemical intuition (2018) (1)
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Reply to the Comment on "Computer Simulation of Incommensurate Diffusion in Zeolites: Understanding Window Effects" (2004) (1)
A Combined NMR and Molecular Dynamics Study of Methane Adsorptive Behavior in M 2 (dobdc) (2018) (1)
A cooperative insertion mechanism for efficient CO 2 capture in diamine-appended metal-organic frameworks (2014) (1)
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Lipid Tilt Regulates Ripple Phase Behavior in Lipid Bilayer (2014) (1)
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Adsorption of linear and branched alkanes in ferrierite: A computational study (1999) (1)
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Advanced CBMC techniques (2000) (1)
Process-informed Design of Tailor-made Sorbent Materials for Energy Efficient Carbon Capture (PrISMa) (2021) (1)
Title Unexpected Diffusion Anisotropy of Carbon Dioxide in the Metal-Organic Framework Zn 2 ( dobpdc ) Permalink (2018) (1)
Can metal-organic frameworks be used for cannabis breathalyzers? (2019) (1)
Molecular Origins of the Ripple Phase (2014) (1)
Computer Modelling Microporous & Mesoporous Materials (2004) (1)
Guest-dependent negative thermal expansion in a lanthanide-based metal–organic framework (2019) (1)
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A reproducibility study of "Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space" (2021) (1)
Introduction to Carbon Capture (2014) (1)
Using genetic algorithms to systematically improve the synthesis conditions of Al-PMOF (2022) (1)
Investigating H2O and CO2 co-adsorption on amine-functionalised solid sorbents for direct air capture (2021) (1)
Molecular Simulation Techniques Using Classical Force Fields (2009) (1)
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An Ecosystem for Digital Reticular Chemistry (2023) (1)
GPU Computational Screening of Carbon Capture Materials (2013) (1)
Adsorption and Diffusion in Porous Systems (2009) (0)
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A Fundamental Force Governing Protein Self-Assembly in Membranes (2015) (0)
Land Use and Geo-Engineering (2014) (0)
Understanding framework flexibility of periodic structures by Monte Carlo simulation (2011) (0)
Toward Superior Hydroisomerization Catalysts through Thermodynamic Optimization (2023) (0)
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Effect of surfactant structure on interfacial properties (2003) (0)
A Molecular View of Lipid Droplet Formation (2014) (0)
Effect of Chain Length on the Adsorption Behavior of n‐Alkanes in Ferrierite. (1998) (0)
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UvA-DARE ( Digital Academic Repository ) Computer simulations of surfactant self-assembly (2018) (0)
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Supporting Material : Robust Driving Forces for Transmembrane Helix Packing (2012) (0)
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UvA-DARE (Digital Academic Repository) Energetics of n-alkanes in zeolites: a configurational-bias Monte Carlo investigation into pore (1997) (0)
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How to Decarbonize Our Energy Systems: Process‐Informed Design of New Materials for Carbon Capture (2023) (0)
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First-Principles Prediction of Small Molecule Adsorption in MOF-74 Variants (2014) (0)
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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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