This is the translation of our book Understanding Molecular Simulations in Chinese. More info can be found here
Frenkel (2003)
Berend Smit
Department of Chemical and Biomolecular Engineering and Department of Chemistry, UC Berkeley
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- 2015
- Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of N-alkanes on Brønsted-acid Sites in Zeolites
- Cooperative insertion of CO2 in diamine-appended metal-organic frameworks
- PSII-LHCII Supercomplex Organizations in Photosynthetic Membrane by Coarse-Grained Simulation
- The Materials Genome in Action: Identifying the Performance Limits for Methane Storage
- Small molecule adsorption in open-site metal-organic frameworks: a systematic density functional theory study for rational design
- In Silico Discovery of High Deliverable Capacity Metal-Organic Frameworks
- Water Adsorption in Metal-Organic Frameworks with Open-Metal Sites
- 2014
- Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal–organic frameworks
- The Grand Challenges in Carbon Capture, Utilization and Storage
- Towards a Materials Genome Approach for Ionic Liquids: Synthesis Guided by Ab Initio Property Maps
- Evaluating different classes of porous materials for carbon capture
- A hybrid absorption–adsorption method to efficiently capture carbon
- In silico Design of Three-Dimensional Porous Covalent Organic Frameworks via Known Synthesis Routes and Commercially Available Species
- Comprehensive study of carbon dioxide adsorption in the metal-organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)
- Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal-Organic Frameworks with Exposed Divalent Metal Cations
- Redox chemistry and metal–insulator transitions intertwined in a nano-porous material
- Small scale membrane mechanics
- Computational screening of porous metal-organic frameworks and zeolites for the removal of SO2 and NOx from flue gases
- CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations
- Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks
- In-silico design of porous polymer networks: high-throughput screening for methane storage materials
- Understanding Trends in CO2 Adsorption in Metal-Organic Frameworks with Open-Metal Sites
- On the Flexibility of Metal-Organic Frameworks
- Optimizing nanoporous materials for gas storage
- Efficient Determination of Accurate Force Fields for Porous Materials Using Ab-initio Total Energy Calculations
- Introduction to Carbon Capture and Sequestration
- Design of a metal-organic framework with enhanced back bonding for the separation of N2 and CH4
- 2013
- Molecular simulation study of the competitive adsorption of H2O and CO2 in zeolite 13X
- Probing Adsorption Interactions In Metal-Organic Frameworks Using X-ray Spectroscopy
- Methane storage capabilities of diamond analogues
- Modeling Methane Adsorption in Interpenetrating Porous Polymer Networks
- Mapping of Functional Groups in Metal-Organic Frameworks
- At Berkeley, we recycle everything but CO2 (Editorial)
- On the Thermodynamics of Framework Breathing: A Free Energy Model for Gas Adsorption in MIL-53
- Large-scale Screening of Zeolite Structures for CO2 Membrane Separations
- The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal-Organic Framework
- Mail-Order Metal–Organic Frameworks (MOFs): Designing Isoreticular MOF-5 Analogues Comprising Commercially Available Organic Molecules
- New materials for methane capture from dilute and medium-concentration sources
- Understanding CO2 Dynamics in Metal–Organic Frameworks wit Open Metal Sites
- Evaluating mixture adsorption models using molecular simulation
- Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort
- Lipid mediated packing of transmembrane helices - a dissipative particle dynamics study
- 2012
- Predicting Large CO2 Adsorption in Aluminosilicate Zeolites for Postcombustion Carbon Dioxide Capture
- Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5
- Monte Carlo Study on the Water Meniscus Condensation and Capillary Force in Atomic Force Microscopy
- Similarity-Driven Discovery of Zeolite Materials for Adsorption-Based Separations
- Robust Driving Forces for Transmembrane Helix Packing
- Predicting Local Transport Coefficients at Solid–Gas Interfaces
- Ab-initio Carbon Capture in Open-Site Metal Organic Frameworks
- Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation
- Diffusion in confinement: kinetic simulations of self- and collective diffusion behavior of adsorbed gases
- Efficient Monte Carlo Simulations of Gas Molecules Inside Porous Materials
- In silico screening of carbon-capture materials
- CO2 Capture by Metal-Organic Frameworks with van der Waals Density Functionals
- Ligand-Assisted Enhancement of CO2 Capture in Metal-Organic Frameworks
- High-Throughput Characterization of Porous Materials Using Graphics Processing Units
- Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials
- On the Equivalence of Schemes for Simulating Bilayers at Constant Surface Tension
- Understanding the Phase Behavior of Coarse-Grained Model Lipid Bilayers through Computational Calorimetry
- 2011
- Molecular Monte Carlo Simulations Using Graphics Processing Units: To Waste Recycle or Not?
- Adsorption and diffusion in zeolites: the pitfall of isotypic crystal structures
- Direct Air Capture of CO2 with Chemicals: A Technology Assessment for the APS Panel on Public Affairs
- Metal-Organic Frameworks as Adsorbents for Hydrogen Purification and Precombustion Carbon Dioxide Capture
- Selective Binding of O(2) over N(2) in a Redox-Active Metal-Organic Framework with Open Iron(II) Coordination Sites
- 2010
- On the Effects of the External Surface on the Equilibrium Transport in Zeolite Crystals
- Towards an understanding of membrane- mediated protein–protein interactions
- Chemical Hieroglyphs: Abstract Depiction of Complex Void Space Topology of Nanoporous
- Theoretical Simulation of n-Alkane Cracking on Zeolites
- Molecular simulations of the adsorption and diffusion of hydrocarbons in molecular sieves
- Alcohol solubility in a lipid bilayer: Efficient grand-canonical simulation of an interfacially active molecule
- Improved United-Atom Force Field for 1-Alkyl-3-methylimidazolium Chloride
- Molecular Simulation Studies of Separation of CO2/N-2, CO2/CH4, and CH4/N-2 by ZIFs
- Doping of Alkali, Alkaline-Earth, and Transition Metals in Covalent-Organic Frameworks for Enhancing CO2 Capture by First-Principles Calculations and Molecular Simulations
- Molecular Simulation of the Effect of Cholesterol on Lipid-Mediated Protein-Protein Interactions
- Molecular Simulation of the DMPC-Cholesterol Phase Diagram
- Carbon Dioxide Capture: Prospects for New Materials
- Abscheidung von Kohlendioxid: Perspektiven für neue Materialien
- Viscosities of the Mixtures of 1-Ethyl-3-Methylimidazolium Chloride with Water, Acetonitrile and Glucose: A Molecular Dynamics Simulation and Experimental Study
- 2000-2009
- 2009
- Lithium-Doped 3D Covalent Organic Frameworks: High-Capacity Hydrogen Storage Materials
- Evaluation of various water models for simulation of adsorption in hydrophobic zeolites
- Are pressure fluctuation-based equilibrium methods really worse than nonequilibrium methods for calculating viscosities?
- Effect of cholesterol on the structure of a phospholipid bilayer
- Comment on ``Cluster Formation of Transmembrane Proteins Due to Hydrophobic Mismatching'
- Comparative Molecular Simulation Study of CO2/N2 and CH4/N2 Separation in Zeolites and Metal-Organic Frameworks
- Adsorption and Diffusion in Porous Systems
- Molecular Simulation techniques using classical force fields
- Simulation of CO2/H-2 Mixture Separation in Metal-organic Frameworks: Effect of Catenation and Electrostatic Interactions
- 2008
- Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity
- Computer Simulation of Shape Selectivity Effects
- Towards a molecular understanding of shape selectivity
- Shape-selective n-alkane hydroconversion at exterior zeolite surfaces
- A New United Atom Force Field for Adsorption of Alkenes in Zeolites
- Enhanced adsorption selectivity of hydrogen/methane mixtures in metal-organic frameworks with interpenetration: A molecular simulation study
- Molecular simulation of hydrogen diffusion in interpenetrated metal-organic frameworks
- Molecular simulations of lipid-mediated protein-protein interactions
- 2007
- Hydrocarbon conversion using molecular sieve SSZ-75
- In-depth study of the influence of host-framework flexibility on the diffusion of small gas molecules in one-dimensional zeolitic pore systems
- Molecular simulations of the adsorption and diffusion of hydrocarbons in molecular sieves
- Dewaxing process using zeolites MTT and GON
- Understanding aluminum location and non-framework ions effects on alkane adsorption in aluminosilicates: A molecular simulation study
- Diffusion of chain molecules and mixtures in carbon nanotubes: The effect of host lattice flexibility and theory of diffusion in the Knudsen regime
- A computational method to characterize framework aluminum in aluminosilicates
- Understanding diffusion in nanoporous materials
- 2006
- Understanding Diffusion in Nanoporous Materials
- Loading Dependence of the Diffusion Coefficient of Methane in Nanoporous Materials
- Diffusion in Confinement - Agreement Between Experiments Better than Expected
- A Coarse-Graining Approach for the Proton Complex in Protonated Aluminosilicates
- Dynamically Corrected Transition State Theory Calculations of Self-Diffusion in Anisotropic Nanoporous Materials 3
- Temperature and Size Effects on Diffusion in Carbon Nanotubes
- A novel algorithm to model the influence of host lattice flexibility in molecular dynamics simulations: Loading dependence of self-diffusion in carbon nanotubes
- Molecular simulation of adsorption of alkanes in sodium MOR-type zeolites using a new force field
- Evaluation of a new force field for describing the adsorption behavior of alkanes in various pure silica zeolites
- Understanding cage effects in the n-alkane conversion on zeolites
- Mesoscopic Simulations of Biological Membranes
- Molecular order and disorder of surfactants in clay nanocomposites
- Hysteresis in Clay Swelling Induced by Hydrogen Bonding: Accurate Prediction of Swelling States
- Mesoscopic models of biological membranes
- 2005
- Molecular understanding of diffusion in confinement
- Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory
- Molecular path control in zeolite membranes
- Elucidating alkane adsorption in sodium-exchanged zeolites from molecular simulations to empirical equations
- Understanding the loading dependence of self-diffusion in carbon nanotubes
- Adsorption and separation of linear and branched alkanes on carbon nanotube bundles from configurational-bias Monte Carlo simulation
- Phase Behavior of Model Lipid Bilayers
- Molecular simulations of the adsorption of cycloalkanes in MFI-type silica
- Simulation Studies of Protein-Induced Bilayer Deformations, and Lipid-Induced Protein Tilting, on a Mesoscopic Model for Lipid Bilayers with Embedded Proteins
- 2004
- The selectivity of n-hexane hydroconversion on MOR-, MAZ- and FAU-type zeolites
- Understanding the Role of Sodium During Adsorption. A Force Field for Alkanes in Sodium Exchanged Faujasites
- Molecular Simulation of Loading Dependent Slow Diffusion in Confined Systems
- Computer modeling of micorporous materials
- Force field parametrization through fitting on inflection points in isotherms
- United Atom Force Field for Alkanes in Nanoporous Materials
- Reply to the Comment on “Computer Simulation of Incommensurate Diffusion in Zeolites: Understanding Window Effects”
- Capillary phase transitions of n-alkanes in a carbon nanotube
- Mesoscopic simulations of phase transitions in lipid bilayers
- Comparison of mesoscopic phospholipid–water models
- Simulating the effect of alcohol on the structure of a membrane
- Simulating Induced Interdigitation in Membranes
- Alkane hydrocracking: shape selectivity or kinetics?
- Molecular simulations of adsorption isotherms of small alkanes in FER-, TON-, MTW- and DON-type zeolites
- Simulating the effect of surfactant structure on bending moduli of monolayers
- Chain Length Dependencies of the Bending Modulus of Surfactant Monolayers
- Molecular simulations of surface forces and film rupture in oil/water/surfactant systems
- Adsorption phenomena in microporous materials
- A molecular mechanism of hysteresis in clay swelling
- Molecular simulations of swelling clay minerals
- 2003
- 2009
- 1990-1999
- 1999
- Recoil growth algorithm for chain molecules with continuous interactions
- Influence of isotherm inflection on diffusion in silicalite
- The shape selectivity of paraffin hydroconversion on TON-, MTT- and AEL-type Sieves
- Simulating the self-assembly of model membranes
- Molecular Simulations of Adsorption Isotherms for Linear and Branched Alkanes and their Mixtures in Silicalite
- 1998
- Molecular Simulation of Adsorption of Short Linear Alkanes and their Mixtures in Silicalite
- Sorption-induced diffusion-selective separation of hydrocarbon isomers using silicalite
- Simulation of alkane adsorption in the aluminophosphate molecular sieve AlPO4-5
- Wassen in de computer
- Erratum:``Computer simulations of vapour-liquid phase equilibria of n-alkanes'' J. Chem. Phys. 102, 2126 (1995)
- Improving the efficiency of the CBMC algorithm
- Adsorption of linear and branched alkanes in the zeolite silicalite-1
- Chain lenght effects of n-alkanes in Ferrierite
- Einfluss der Kettenlänge auf deren Adsorptionverhalten in Ferrierit
- Chain lenght effects of linear alkanes in zeolite ferrierite Part I: Sorption and 13C NMR experiments
- Chain length effects of linear alkanes in zeolite ferrierite Part II: Molecular simulations
- Combining dissipative particle dynamics and Monte Carlo techniques
- 1997
- 1996
- Energetics of n-alkanes in zeolites: A configurational-bias Monte Carlo investigation into pore size dependence
- Location and conformation of n-alkanes in zeolites: An analysis of configurational-bias Monte Carlo calculations
- Understanding Molecular Simulations: from Algorithms to Applications
- Associating lattice fluids near hard and interacting walls
- Le ballet moléculaire de l'huile et du savon
- Computer simulations of surfactant structures
- The swelling of clays: molecular simulations of the hydration of montmorillonite
- Molecular simulations of fluid phase equilibria
- Molecular simulations of adsorption: from argon to long-chain paraffins
- Computational physics in industry
- Computational physics in industry
- Solid-solid and liquid-solid phase equilibria for the restricted primitive model
- 1995
- Kommensurate Einfrieren von n-Alkanen im Silicalit
- Commensurate freezing of n-alkanes in silicalite
- Commensurate ``freezing'' of alkanes in the channels of a zeolite
- Computer simulations of vapour-liquid phase equilibria of n-alkanes
- Molecular simulations of thermodynamic properties: from argon to long-chain paraffins
- Simulating the adsorption isotherms of methane, ethane, and propane in the zeolite silicalite
- Grand-canonical Monte Carlo simulations of chain molecules: Adsorption isotherms of alkanes in zeolites
- Simulating complex fluids
- Parallel Monte Carlo simulations
- Molecular simulations of the vapour-liquid coexistence curve of methanol
- Parallel Gibbs-ensemble simulations
- The condition of microscopic reversibility in the Gibbs-ensemble Monte Carlo simulations of phase equilibria
- 1994
- Computer simulations of the energetics and siting of n-alkanes in zeolites
- Simulating the adsorption of alkanes in zeolites
- Free energies and phase equilibria of chain molecules
- Models of micelle formation
- Simulating the self-assembly of gemini surfactants
- Simulating surfactant self-assembly
- Molecular dynamics simulations of model oil/water/surfactant systems
- 1993
- Vapour-liquid equilibria of Stockmayer fluids: computer simulations and perturbation theory
- What makes a polar fluid a liquid?
- Efficient parallel implementation of molecular dynamics on a toroidal network: Part I Parallelizing Strategy
- Surfactant adsorption at liquid/liquid interfaces: comparison of experimental results with SCF calculations and molecular dynamics simulations
- Simulating the critical properties of complex fluids
- Vapor-liquid equilibria of model alkanes
- Computer simulations in the Gibbs ensemble
- Computer simulations of surfactants
- Computer simulations of surfactant self-assembly
- Computer simulations of surfactant self assembly
- Computer simulations of simple oil/water/surfactant systems
- 1992
- Electrostatic analogy for surfactant assemblies
- Comment on "Determination of the chemical potential of polymeric systems from Monte Carlo simulations''
- Computer simulations of surfactants at a liquid/liquid interface
- Effect of a density-dependent potential on the phase behavior of fluids
- Surfactants can be modelled: dynamical processes in micelles reproduced
- Phase diagrams of Lennard-Jones fluids
- A simple theory of weakly inhomogeneous fluids
- Molecular dynamics studies of polar/nonpolar fluid mixtures. II. Mixtures of Stockmayer and polarizable Lennard-Jones fluids
- Direct simulation of phase equilibria of chain molecules
- Unexpected length dependence of the solubility of chain molecules
- Novel scheme to study structural and thermal properties of continuously deformable molecules
- 1991
- 1990
- 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
- Molecular dynamics studies of polar/nonpolar fluid mixtures: I. Mixtures of Lennard-Jones and Stockmayer fluids
- The mobility of adsorbed species in zeolites: A molecular dynamics simulation of xenon in silicalit
- A new local states method for the calculation of free energies in {Monte Carlo} simulations of lattice models
- Computer Simulation of Phase Coexistence: from Atoms to Surfactants
- The structure of the water/oil interface in the presence of micelles
- Effects of chain length of surfactants on the interfacial tension: Molecular dynamics simulations and experiments
- Vapour-liquid equilibria for quadrupolar Lennard-Jones fluids
- Free energy computations of mixtures of Stockmayer and polerizable Lennard-Jones fluids
- 1999
- 1980-1989
- 1989
- Local compositions and thermodynamics of polar/non-polar mixtures Fluid Phase Equilibria
- Computer simulations in zeolite catalysis research
- Two-sided bound on the free energy from local states in Monte Carlo simulations
- 13. The influence of the quality of the solvent on the properties of a polymer. A thermodynamic model and molecular dynamics calculations
- 12. Explicit expression for finite size corrections to the chemical potential
- 11. Calculation of the chemical potential in the Gibbs ensemble
- 10. Monte-Carlo-simulaties van de adsorptie van methaan in zeolieten
- 9. Computer simulations in the Gibbs ensemble
- 8. Vapour-liquid equilibria for Stockmayer fluids
- 1988
- 7. Molecular dynamics simulations of amphiphilic molecules at a liquid-liquid interface
- 6. Monte Carlo simulations on the relation between the structure and properties of zeolites: The adsorption of small hydrocarbons
- 5. Evidence of phase separation in mixture of Lennard-Jones and Stockmayer fluids
- 4. A new approach for calculating the accessible volume in equations of state for mixtures I. Theory and implementation in the van der Waals equation of state
- 3. A new approach for calculating the accessible volume in equations of state for mixtures II. Application to Lennard-Jones mixtures
- 2. Influence of the density of the solvent on the static and dynamic properties of star polymers
- 1. Influence of the density of the solvent on the static and dynamic properties of star polymers
- 1989
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- Catlow (2004)
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