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Transferable Potentials for Phase Equilibria. 7. Primary, Secondary, and Tertiary Amines, Nitroalkanes and Nitrobenzene, Nitriles, Amides, Pyridine, and Pyrimidine

https://doi.org/10.1021/jp0504827
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Outgoing claims: the papers this work cites, builds on, or argues with.

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Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen
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Thermodynamic properties of pyridine—I. Vapor pressures, high-temperature heat capacities, densities, critical properties, derived thermodynamic functions, vibrational assignment, and derivation of recommended values
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Computer calculations for multicomponent vapor—liquid and liquid—liquid equilibria
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Thermodynamics of aliphatic amine mixtures I. The excess volumes of mixing for primary, secondary, and tertiary aliphatic amines with benzene and substituted benzene compounds
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Temperature effects on the retention of n-alkanes and arenes in helium–squalane gas–liquid chromatography
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Development of an all-atom force field for heterocycles. Properties of liquid pyridine and diazenes
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Vapor–liquid equilibria for binary mixtures of nitroethane with aliphatic alcohols (C1–C4) at 101.3 kPa
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Influence of Analyte Overloading on Retention in Gas−Liquid Chromatography: A Molecular Simulation View
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Molecular Simulation of Concurrent Gas−Liquid Interfacial Adsorption and Partitioning in Gas−Liquid Chromatography
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Simulation Studies on the Effects of Mobile-Phase Modification on Partitioning in Liquid Chromatography
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Vapor Pressures and Other Physical Constants of Methylamine and Methylamine Solutions
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A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
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Optimized intermolecular potential functions for amides and peptides. Structure and properties of liquid amides
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A new force field for molecular mechanical simulation of nucleic acids and proteins
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Some Vapor Pressures and the Critical Constants of Trimethylamine
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The Critical Point of Nitromethane
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The Densities of Some Aliphatic Amines
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Microscopic Origins for the Favorable Solvation of Carbonate Ether Copolymers in CO2
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Predicting Multicomponent Phase Equilibria and Free Energies of Transfer for Alkanes by Molecular Simulation
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OPLS All-Atom Model for Amines: Resolution of the Amine Hydration Problem
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Gas-liquid critical properties of methylamine + nitrous oxide and methylamine + ethylene binary mixtures
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Density and vapor pressure of nitromethane 26.degree. to 200.degree.
inferredcites →https://doi.org/10.1021/jp000942qopenalex-snapshot
Theoretical Studies of Solid Nitromethane
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Impact of Molecular Architecture on the High-Pressure Rheology of Hydrocarbon Fluids
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Transferable Potentials for Phase Equilibria. 4. United-Atom Description of Linear and Branched Alkenes and Alkylbenzenes
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Monte Carlo Calculations for Alcohols and Their Mixtures with Alkanes. Transferable Potentials for Phase Equilibria. 5. United-Atom Description of Primary, Secondary, and Tertiary Alcohols
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Molecular Dynamics Simulations of Liquid Nitromethane
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Computer Simulation of Met-Enkephalin Using Explicit Atom and United Atom Potentials: Similarities, Differences, and Suggestions for Improvement
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Transferable Potentials for Phase Equilibria. 6. United-Atom Description for Ethers, Glycols, Ketones, and Aldehydes
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Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n -Alkanes
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All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins
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Novel Configurational-Bias Monte Carlo Method for Branched Molecules. Transferable Potentials for Phase Equilibria. 2. United-Atom Description of Branched Alkanes
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Transferable Potentials for Phase Equilibria. 3. Explicit-Hydrogen Description of Normal Alkanes
inferredcites →https://doi.org/10.1021/jp992399nopenalex-snapshot
Molecular Simulation of Poly-α-olefin Synthetic Lubricants: Impact of Molecular Architecture on Performance Properties
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Development of Polarizable Water Force Fields for Phase Equilibrium Calculations
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Computer simulation of acetonitrile and methanol with ab initio-based pair potentials
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Rheology of lubricant basestocks: A molecular dynamics study of C30 isomers
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Role of intramolecular energy on polyolefin miscibility: Isotactic polypropylene/polyethylene blends
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Molecular g Values, Magnetic Susceptibility Anisotropies, Second Moments of the Electronic Charge Distribution, and Molecular Quadrupole Moments in Pyridine
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Atomic distortion and the repulsive interactions of the noble gas atoms
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Monte Carlo Equation of State of Molecules Interacting with the Lennard-Jones Potential. I. A Supercritical Isotherm at about Twice the Critical Temperature
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De novo design of biomimetic antimicrobial polymers
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Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble
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An effective pair potential for liquid acetonitrile
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A computer simulation study of the dielectric properties of a model of methyl cyanide
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A computer simulation study of the dielectric properties of a model of methyl cyanide
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Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble
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Phase equilibria by simulation in the Gibbs ensemble
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Monte Carlo simulations of liquid acetonitrile with a three-site model
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Configurational bias Monte Carlo: a new sampling scheme for flexible chains
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Improving the efficiency of the configurational-bias Monte Carlo algorithm
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Molecular simulation of phase equilibria for mixtures of polar and non-polar components
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Novel scheme to study structural and thermal properties of continuously deformable molecules
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Benzenoid hydrocarbon aromaticity in terms of charge density descriptors
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Zur Kenntnis kritischer Grössen
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Physikalische Eigenschaften des Äthylamins

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Transferable Anisotropic United-Atom Force Field Based on the Mie Potential for Phase Equilibria: Aldehydes, Ketones, and Small Cyclic Alkanes
inferred← citeshttps://doi.org/10.1021/acs.iecr.9b05323openalex-snapshot
Transferable Anisotropic Mie-Potential Force Field for n -Alcohols: Static and Dynamic Fluid Properties of Pure Substances and Binary Mixtures
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.2c04404openalex-snapshot
Exposing Mechanisms for Defect Clearance in Supramolecular Self-Assembly: Palladium–Pyridine Coordination Revisited
inferred← citeshttps://doi.org/10.1021/acs.jced.9b00756openalex-snapshot
Assessing the Quality of Molecular Simulations for Vapor–Liquid Equilibria: An Analysis of the TraPPE Database
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00546openalex-snapshot
Predicting Critical Properties and Acentric Factors of Fluids Using Multitask Machine Learning
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01484openalex-snapshot
Extension of the MolMod Database to Transferable Force Fields
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00955openalex-snapshot
gmak: A Parameter-Space Mapping Strategy for Force-Field Calibration
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00080openalex-snapshot
A New Force Field of Formamide and the Effect of the Dielectric Constant on Miscibility
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00693openalex-snapshot
Many-Body Effects on the Thermodynamics of Fluids, Mixtures, and Nanoconfined Fluids
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00187openalex-snapshot
A GROMOS-Compatible Force Field for Small Organic Molecules in the Condensed Phase: The 2016H66 Parameter Set
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00538openalex-snapshot
Multiscale Coarse-Graining of Polarizable Models through Force-Matched Dipole Fluctuations
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00173openalex-snapshot
Improving the Efficiency of Configurational-Bias Monte Carlo: A Jacobian–Gaussian Scheme for Generating Bending Angle Trials for Linear and Branched Molecules
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00170openalex-snapshot
Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01238openalex-snapshot
Polarizable Transferable Anisotropic United-Atom Force Field Based on the Mie Potential for Phase Equilibria: Ethers, n-Alkanes, and Nitrogen
inferred← citeshttps://doi.org/10.1021/acs.joc.5b01289openalex-snapshot
Molecular Dynamics Simulations of the Initial-State Predict Product Distributions of Dediazoniation of Aryldiazonium in Binary Solvents
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c03387openalex-snapshot
Ionic Dynamics and Vibrational Spectral Diffusion of a Protic Alkylammonium Ionic Salt through Intrinsic Cationic N–H Vibrational Probe from FPMD Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c10764openalex-snapshot
Adsorption-Based Separation of Near-Azeotropic Mixtures—A Challenging Example for High-Throughput Development of Adsorbents
inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c06732openalex-snapshot
Consequences of Cylindrical Pore Geometry for Interfacial Phenomena in Reversed-Phase Liquid Chromatography
inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c07132openalex-snapshot
Molecular Simulations of Vapor–Liquid Equilibrium of Isocyanates
inferred← citeshttps://doi.org/10.1021/acs.jpcb.2c04543openalex-snapshot
Temperature Effects in Flexible Adsorption Processes for Amorphous Microporous Polymers
inferred← citeshttps://doi.org/10.1021/acs.jpcb.2c04924openalex-snapshot
Confinement Effects on Distribution and Transport of Neutral Solutes in a Small Hydrophobic Nanopore
inferred← citeshttps://doi.org/10.1021/acs.jpcb.2c06871openalex-snapshot
Mobile-Phase Contributions to Organic-Solvent Excess Adsorption and Surface Diffusion in Reversed-Phase Liquid Chromatography
inferred← citeshttps://doi.org/10.1021/acs.jpcb.3c05492openalex-snapshot
The Solvation Shell of Small Solutes in Aqueous–Organic Solvent Mixtures and Its Implications for Reversed-Phase Liquid Chromatography
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b01354openalex-snapshot
Transferable Anisotropic United-Atom Force Field Based on the Mie Potential for Phase Equilibrium Calculations: n-Alkanes and n-Olefins
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5c00632openalex-snapshot
Effect of Apolar Chain Grafting Density on Mobile-Phase Transport Properties Revealed by Molecular Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5c01695openalex-snapshot
Mobile-Phase Contributions to Analyte Retention and Selectivity in Reversed-Phase Liquid Chromatography: 1. General Effects
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5c01697openalex-snapshot
Mobile-Phase Contributions to Analyte Retention and Selectivity in Reversed-Phase Liquid Chromatography: 2. Solute-Specific Effects
inferred← citeshttps://doi.org/10.1021/acs.jpcb.6b02801openalex-snapshot
Ultrathin Molecular-Layer-by-Layer Polyamide Membranes: Insights from Atomistic Molecular Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcb.6b12390openalex-snapshot
Microscopic Structure and Solubility Predictions of Multifunctional Solids in Supercritical Carbon Dioxide: A Molecular Simulation Study
inferred← citeshttps://doi.org/10.1021/acs.jpcb.7b10970openalex-snapshot
Force Field Benchmark of the TraPPE_UA for Polar Liquids: Density, Heat of Vaporization, Dielectric Constant, Surface Tension, Volumetric Expansion Coefficient, and Isothermal Compressibility
inferred← citeshttps://doi.org/10.1021/acs.jpcb.9b11865openalex-snapshot
Probing Early-Stage Aggregation of Low Molecular Weight Gelator in an Organic Solvent
inferred← citeshttps://doi.org/10.1021/acs.jpcb.9b12013openalex-snapshot
Molecular Mechanism for Azeotrope Formation in Ethanol/Benzene Binary Mixtures through Gibbs Ensemble Monte Carlo Simulation
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c09362openalex-snapshot
Surface Area and Porosity of Co3(ndc)3(dabco) Metal–Organic Framework and Its Methane Storage Capacity: A Combined Experimental and Simulation Study
inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c05266openalex-snapshot
Efficient Models for Predicting Temperature-Dependent Henry’s Constants and Adsorption Selectivities for Diverse Collections of Molecules in Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c08453openalex-snapshot
A Systematic Approach to Understanding and Optimizing the CO2 Capture Performance of Triamine-Functionalized Mesoporous Silica with Amine Blends Using Molecular Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcc.3c04533openalex-snapshot
Efficient Exploration of Adsorption Space for Separations in Metal–Organic Frameworks Combining the Use of Molecular Simulations, Machine Learning, and Ideal Adsorbed Solution Theory
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b03799openalex-snapshot
A Molecular Dynamics View on Hydrophilic Interaction Chromatography with Polar-Bonded Phases: Properties of the Water-Rich Layer at a Silica Surface Modified with Diol-Functionalized Alkyl Chains
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b04649openalex-snapshot
Proton-Conducting Phenolate-Based Zr Metal–Organic Framework: A Joint Experimental–Modeling Investigation
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b10896openalex-snapshot
Dielectric Properties of Organic Solvents in an Electric Field
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b04746openalex-snapshot
Surface Diffusion of Aromatic Hydrocarbon Analytes in Reversed-Phase Liquid Chromatography
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b08036openalex-snapshot
Henry Constant of Water Adsorption on Functionalized Graphite: Importance of the Potential Models of Water and Functional Group
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b11983openalex-snapshot
Molecular Dynamics Study of the Relation between Analyte Retention and Surface Diffusion in Reversed-Phase Liquid Chromatography
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b03250openalex-snapshot
Multiscale Simulation of Diffusion in Porous Media: From Interfacial Dynamics to Hierarchical Porosity
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b04413openalex-snapshot
Rapid Prediction of Adsorption Isotherms of a Diverse Range of Molecules in Hyper-Cross-Linked Polymers
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b06160openalex-snapshot
Stationary-Phase Contributions to Surface Diffusion in Reversed-Phase Liquid Chromatography: Chain Length versus Ligand Density
inferred← citeshttps://doi.org/10.1021/acs.macromol.1c01550openalex-snapshot
Predicting χ of Polymer Blends Using Atomistic Morphing Simulations
inferred← citeshttps://doi.org/10.1021/acs.macromol.7b01296openalex-snapshot
Atomistic Simulation of a Thermoplastic Polyurethane and Micromechanical Modeling
inferred← citeshttps://doi.org/10.1021/acs.macromol.8b01836openalex-snapshot
Modeling and Simulations of Polymers: A Roadmap
inferred← citeshttps://doi.org/10.1021/acsami.5b04153openalex-snapshot
Transport Properties of Amine/Carbon Dioxide Reactive Mixtures and Implications to Carbon Capture Technologies
inferred← citeshttps://doi.org/10.1021/acsearthspacechem.9b00289openalex-snapshot
Solubility of Nitrogen in Methane, Ethane, and Mixtures of Methane and Ethane at Titan-Like Conditions: A Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1021/acsnano.5b01724openalex-snapshot
Reverse Non-Equilibrium Molecular Dynamics Demonstrate That Surface Passivation Controls Thermal Transport at Semiconductor–Solvent Interfaces
inferred← citeshttps://doi.org/10.1021/acsomega.8b02793openalex-snapshot
Prediction of Thermodynamic Properties of Levulinic Acid via Molecular Simulation Techniques
inferred← citeshttps://doi.org/10.1021/acssuschemeng.8b05306openalex-snapshot
A High Proton Conductive Hydrogen-Sulfate Decorated Titanium Carboxylate Metal−Organic Framework
inferred← citeshttps://doi.org/10.1021/ct301098sopenalex-snapshot
A Transferable Force Field for Primary, Secondary, and Tertiary Alkanolamines
inferred← citeshttps://doi.org/10.1021/ct3011002openalex-snapshot
Hydration Free Energies of Multifunctional Nitroaromatic Compounds
inferred← citeshttps://doi.org/10.1021/ct301129xopenalex-snapshot
Physicochemical Properties of Hazardous Energetic Compounds from Molecular Simulation
inferred← citeshttps://doi.org/10.1021/ct500853qopenalex-snapshot
Systematic Procedure To Parametrize Force Fields for Molecular Fluids
inferred← citeshttps://doi.org/10.1021/ct600239zopenalex-snapshot
Monte Carlo Simulations of an Isolated n-Octadecane Chain Solvated in Water−Acetonitrile Mixtures
inferred← citeshttps://doi.org/10.1021/ct900214yopenalex-snapshot
1-Octanol/Water Partition Coefficients of n-Alkanes from Molecular Simulations of Absolute Solvation Free Energies
inferred← citeshttps://doi.org/10.1021/ic5006659openalex-snapshot
Preferential Solvation of Metastable Phases Relevant to Topological Control Within the Synthesis of Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/ie401295jopenalex-snapshot
Efficient Estimation of the Equilibrium Solution-Phase Fugacity of Soluble Nonelectrolyte Solids in Binary Solvents by Molecular Simulation
inferred← citeshttps://doi.org/10.1021/jacs.5b08362openalex-snapshot
New High- and Low-Temperature Phase Changes of ZIF-7: Elucidation and Prediction of the Thermodynamics of Transitions
inferred← citeshttps://doi.org/10.1021/je500413aopenalex-snapshot
Temperature-Dependent Physicochemical Properties and Solvation Thermodynamics of Nitrotoluenes from Solvation Free Energies
inferred← citeshttps://doi.org/10.1021/jp0549125openalex-snapshot
Transferable Potentials for Phase Equilibria. 8. United-Atom Description for Thiols, Sulfides, Disulfides, and Thiophene
inferred← citeshttps://doi.org/10.1021/jp061592wopenalex-snapshot
Phase Equilibria in Carbon Dioxide Expanded Solvents: Experiments and Molecular Simulations
inferred← citeshttps://doi.org/10.1021/jp065276topenalex-snapshot
Vapor−Liquid Equilibria of Diethylamine + Methanol, Diethylamine + Acetone and Diethylamine + Acetonitrile: Predictions of Atomistic Computer Simulations
inferred← citeshttps://doi.org/10.1021/jp0720338openalex-snapshot
Hydrogen Bonding of Methanol in Supercritical CO2: Comparison between 1H NMR Spectroscopic Data and Molecular Simulation Results
inferred← citeshttps://doi.org/10.1021/jp0765345openalex-snapshot
Modeling of Aqueous Poly(oxyethylene) Solutions: 1. Atomistic Simulations
inferred← citeshttps://doi.org/10.1021/jp104261hopenalex-snapshot
Thermodynamic, Structural and Transport Properties of Tetramethyl Ammonium Fluoride: First Principles Molecular Dynamics Simulations of an Unusual Ionic Liquid
inferred← citeshttps://doi.org/10.1021/jp105272qopenalex-snapshot
Microstructure and Hydrogen Bonding in Water−Acetonitrile Mixtures
inferred← citeshttps://doi.org/10.1021/jp111408nopenalex-snapshot
An Atomistic Simulation for 4-Cyano-4′-pentylbiphenyl and Its Homologue with a Reoptimized Force Field
inferred← citeshttps://doi.org/10.1021/jp207601qopenalex-snapshot
Transferable Force Field for Equilibrium and Transport Properties in Linear, Branched, and Bifunctional Amines I. Primary Amines
inferred← citeshttps://doi.org/10.1021/jp210764hopenalex-snapshot
Coarse-Grained Molecular Dynamics Simulations of the Phase Behavior of the 4-Cyano-4′-pentylbiphenyl Liquid Crystal System
inferred← citeshttps://doi.org/10.1021/jp302972popenalex-snapshot
Transferable Force Field for Equilibrium and Transport Properties in Linear and Branched Monofunctional and Multifunctional Amines. II. Secondary and Tertiary Amines
inferred← citeshttps://doi.org/10.1021/jp302975copenalex-snapshot
Transferable Potentials for Phase Equilibria–United Atom Description of Five- and Six-Membered Cyclic Alkanes and Ethers
inferred← citeshttps://doi.org/10.1021/jp307328xopenalex-snapshot
Transferable Potentials for Phase Equilibria. 10. Explicit-Hydrogen Description of Substituted Benzenes and Polycyclic Aromatic Compounds
inferred← citeshttps://doi.org/10.1021/jp3083562openalex-snapshot
Molecular Dynamics Simulation of Water–Acetonitrile Mixtures in a Silica Slit
inferred← citeshttps://doi.org/10.1021/jp312501bopenalex-snapshot
Adsorption of Water–Acetonitrile Mixtures to Model Silica Surfaces
inferred← citeshttps://doi.org/10.1021/jp404314kopenalex-snapshot
Biomolecular Simulations with the Transferable Potentials for Phase Equilibria: Extension to Phospholipids
inferred← citeshttps://doi.org/10.1021/jp405509mopenalex-snapshot
High Adsorption Capacities and Two-Step Adsorption of Polar Adsorbates on Copper–Benzene-1,3,5-tricarboxylate Metal–Organic Framework
inferred← citeshttps://doi.org/10.1021/jp509577xopenalex-snapshot
Molecular Dynamics Simulations of 2-(Dimethylamino)ethanol (DMEA)
inferred← citeshttps://doi.org/10.1021/jp511111zopenalex-snapshot
Evaluation of Aqueous and Nonaqueous Binary Solvent Mixtures as Mobile Phase Alternatives to Water–Acetonitrile Mixtures for Hydrophilic Interaction Liquid Chromatography by Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/jp710889topenalex-snapshot
Excited State Hydrogen Bond Dynamics: Coumarin 102 in Acetonitrile−Water Binary Mixtures
inferred← citeshttps://doi.org/10.1021/jp801680zopenalex-snapshot
Influence of the Displacement out of the Center of Mass and Nonaxiality of the Dipole on the Thermodynamics of Liquids Composed of Linear Dipole Molecules
inferred← citeshttps://doi.org/10.1021/jp803341hopenalex-snapshot
Set of Molecular Models Based on Quantum Mechanical Ab Initio Calculations and Thermodynamic Data
inferred← citeshttps://doi.org/10.1021/jp8038016openalex-snapshot
Modeling of Aqueous Poly(oxyethylene) Solutions: 1. Atomistic simulations
inferred← citeshttps://doi.org/10.1021/jp808164topenalex-snapshot
Exploring the Formation of Multiple Layer Hydrates for a Complex Pharmaceutical Compound
inferred← citeshttps://doi.org/10.1021/jp810558vopenalex-snapshot
TraPPE-UA Force Field for Acrylates and Monte Carlo Simulations for Their Mixtures with Alkanes and Alcohols
inferred← citeshttps://doi.org/10.1021/jp811515uopenalex-snapshot
Relationship between Solution Structure and Phase Behavior: A Neutron Scattering Study of Concentrated Aqueous Hexamethylenetetramine Solutions
inferred← citeshttps://doi.org/10.1021/jp902631fopenalex-snapshot
Monte Carlo Simulations of Binary Mixtures of Nitrotoluene Isomers with n-Decane
inferred← citeshttps://doi.org/10.1021/jp903110eopenalex-snapshot
Extension of the Transferable Potentials for Phase Equilibria Force Field to Dimethylmethyl Phosphonate, Sarin, and Soman
inferred← citeshttps://doi.org/10.1021/jp903291dopenalex-snapshot
Adsorption and Binding of Ligands to CdSe Nanocrystals
inferred← citeshttps://doi.org/10.1021/la401334dopenalex-snapshot
Fundamental Studies of Methyl Iodide Adsorption in DABCO Impregnated Activated Carbons
inferred← citeshttps://doi.org/10.1021/la804168bopenalex-snapshot
Computer Simulation of Volatile Organic Compound Adsorption in Atomistic Models of Molecularly Imprinted Polymers
inferred← citeshttps://doi.org/10.1021/ma200345vopenalex-snapshot
Molecular Simulations of PIM-1-like Polymers of Intrinsic Microporosity
inferred← citeshttps://doi.org/10.1021/ma400334bopenalex-snapshot
Toward Effective CO2/CH4 Separations by Sulfur-Containing PIMs via Predictive Molecular Simulations
inferred← citeshttps://doi.org/10.1021/ma9004007openalex-snapshot
Molecular Simulation of Cross-Linked Epoxy and Epoxy−POSS Nanocomposite
inferred← citeshttps://doi.org/10.1021/nl101793bopenalex-snapshot
Morphological Transformations and Fusion of PbSe Nanocrystals Studied Using Atomistic Simulations
inferred← citeshttps://doi.org/10.1038/nmat4939openalex-snapshot
Polymer ultrapermeability from the inefficient packing of 2D chains
inferred← citeshttps://doi.org/10.1038/s41524-021-00522-8openalex-snapshot
Adsorption space for microporous polymers with diverse adsorbate species
inferred← citeshttps://doi.org/10.1038/s41597-023-02369-8openalex-snapshot
Data scheme and data format for transferable force fields for molecular simulation
inferred← citeshttps://doi.org/10.1039/c2cp22325bopenalex-snapshot
Understanding the solubility of triamino-trinitrobenzene in hydrous tetramethylammonium fluoride: a first principles molecular dynamics simulation study
inferred← citeshttps://doi.org/10.1039/c2jm15609aopenalex-snapshot
Probing the adsorption performance of the hybrid porous MIL-68(Al): a synergic combination of experimental and modelling tools
inferred← citeshttps://doi.org/10.1039/c3cp44284eopenalex-snapshot
Prediction of 1-octanol–water and air–water partition coefficients for nitro-aromatic compounds from molecular dynamics simulations
inferred← citeshttps://doi.org/10.1039/c3cp53402bopenalex-snapshot
Simulated swelling during low-temperature N 2 adsorption in polymers of intrinsic microporosity
inferred← citeshttps://doi.org/10.1039/c3tb21328eopenalex-snapshot
Screening of bio-compatible metal–organic frameworks as potential drug carriers using Monte Carlo simulations
inferred← citeshttps://doi.org/10.1039/c4cp05961aopenalex-snapshot
Monte Carlo simulation and SAFT modeling study of the solvation thermodynamics of dimethylformamide, dimethylsulfoxide, ethanol and 1-propanol in the ionic liquid trimethylbutylammonium bis(trifluoromethylsulfonyl)imide
inferred← citeshttps://doi.org/10.1039/c5dt03137kopenalex-snapshot
Tuning the target composition of amine-grafted CPO-27-Mg for capture of CO 2 under post-combustion and air filtering conditions: a combined experimental and computational study
inferred← citeshttps://doi.org/10.1039/c7cp05384copenalex-snapshot
Revealing at the molecular level the role of the surfactant in the enhancement of the thermal properties of the gold nanofluid system used for concentrating solar power
inferred← citeshttps://doi.org/10.1039/c7ta00986kopenalex-snapshot
Preparation of Au nanoparticles in a non-polar medium: obtaining high-efficiency nanofluids for concentrating solar power. An experimental and theoretical perspective
inferred← citeshttps://doi.org/10.1039/d0cp03860aopenalex-snapshot
The physisorption mechanism of SO 2 on graphitized carbon
inferred← citeshttps://doi.org/10.1039/d0cp04034gopenalex-snapshot
Simple corrections for the static dielectric constant of liquid mixtures from model force fields
inferred← citeshttps://doi.org/10.1039/d0ra10121dopenalex-snapshot
Effect of axial molecules and linker length on CO 2 adsorption and selectivity of CAU-8: a combined DFT and GCMC simulation study
inferred← citeshttps://doi.org/10.1039/d0sm00949kopenalex-snapshot
Understanding the binary interactions of noble metal and semiconductor nanoparticles
inferred← citeshttps://doi.org/10.1039/d1cp02308jopenalex-snapshot
Microscopic insights into water adsorption in carbon nanopores – the role of acidic and basic functional groups and their configurations
inferred← citeshttps://doi.org/10.1039/d2me00109hopenalex-snapshot
Predicting mixing free energy using mutual ghosting
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