On the public citation graph
Transferable Potentials for Phase Equilibria. 10. Explicit-Hydrogen Description of Substituted Benzenes and Polycyclic Aromatic Compounds
0 signed · 210 inferred · view as graph
Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.
Is this your work? Sign in with ORCID and put your name on the
claims that are yours.
Reference health. See whether every reference in this work resolves to a
known work and none has been retracted — and get a dated CiteStamped
badge you can embed.
What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<490::aid-jcc1>3.0.co;2-popenalex-snapshot
Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94
inferredcites →https://doi.org/10.1002/aic.690470719openalex-snapshot
Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen
inferredcites →https://doi.org/10.1002/andp.18812480110openalex-snapshot
Ueber die Anwendung des Satzes vom Virial in der kinetischen Theorie der Gase
inferredcites →https://doi.org/10.1002/jcc.20090openalex-snapshot
A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force‐field parameter sets 53A5 and 53A6
inferredcites →https://doi.org/10.1002/jcc.20303openalex-snapshot
The GROMOS software for biomolecular simulation: GROMOS05
inferredcites →https://doi.org/10.1002/jcc.21183openalex-snapshot
Polarizable empirical force field for nitrogen‐containing heteroaromatic compounds based on the classical Drude oscillator
inferredcites →https://doi.org/10.1002/jcc.540140208openalex-snapshot
Monte Carlo simulations of pure liquid substituted benzenes with OPLS potential functions
inferredcites →https://doi.org/10.1006/jcht.1993.1148openalex-snapshot
The thermodynamic properties to the temperature 700 K of naphthalene and of 2,7-dimethylnaphthalene
inferredcites →https://doi.org/10.1016/0021-9614(72)90050-xopenalex-snapshot
Liquid densities from 293 to 490 K of nine aromatic hydrocarbons
inferredcites →https://doi.org/10.1016/0022-0728(89)80091-9openalex-snapshot
Molecular theory of capillarity
inferredcites →https://doi.org/10.1016/0167-7322(88)80022-9openalex-snapshot
Computer Simulation of Liquids
inferredcites →https://doi.org/10.1016/0378-3812(94)87049-7openalex-snapshot
Phase equilibria of binary Lennard-Jones mixtures with cubic equations of state
inferredcites →https://doi.org/10.1016/b978-0-12-267351-1.x5000-7openalex-snapshot
Understanding Molecular Simulation: From Algorithms to Applications
inferredcites →https://doi.org/10.1016/j.fluid.2007.06.034openalex-snapshot
Prediction of the bubble point pressure for the binary mixture of ethanol and 1,1,1,2,3,3,3-heptafluoropropane from Gibbs ensemble Monte Carlo simulations using the TraPPE force field
inferredcites →https://doi.org/10.1016/j.fluid.2008.08.013openalex-snapshot
Development of the TraPPE-UA force field for ethylene oxide
inferredcites →https://doi.org/10.1016/s0009-2614(98)00860-4openalex-snapshot
Simulation studies for liquid phenol: properties evaluated and tested over a range of temperatures
inferredcites →https://doi.org/10.1016/s0166-1280(97)00237-6openalex-snapshot
Development of an all-atom force field for heterocycles. Properties of liquid pyridine and diazenes
inferredcites →https://doi.org/10.1021/cg010286zopenalex-snapshot
Diamondoid and Square Grid Networks in the Same Structure. Crystal Engineering with the Iodo···Nitro Supramolecular Synthon
inferredcites →https://doi.org/10.1021/cr00031a001openalex-snapshot
Origins of Structure and Energetics of van der Waals Clusters from ab Initio Calculations
inferredcites →https://doi.org/10.1021/cr00031a002openalex-snapshot
Structure and Properties of Benzene-Containing Molecular Clusters: Nonempirical ab Initio Calculations and Experiments
inferredcites →https://doi.org/10.1021/cr00031a003openalex-snapshot
Nonlinear Raman Studies of Weakly Bound Complexes and Clusters in Molecular Beams
inferredcites →https://doi.org/10.1021/cr00031a004openalex-snapshot
Current Themes in Microwave and Infrared Spectroscopy of Weakly Bound Complexes
inferredcites →https://doi.org/10.1021/cr00031a006openalex-snapshot
ZEKE Spectroscopy of Complexes and Clusters
inferredcites →https://doi.org/10.1021/cr0306790openalex-snapshot
Aromaticity as a Cornerstone of Heterocyclic Chemistry
inferredcites →https://doi.org/10.1021/cr960091bopenalex-snapshot
Crystal Engineering and Organometallic Architecture
inferredcites →https://doi.org/10.1021/cr9900331openalex-snapshot
Noncovalent Interactions: A Challenge for Experiment and Theory
inferredcites →https://doi.org/10.1021/ct050164bopenalex-snapshot
SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute−Water Clusters
inferredcites →https://doi.org/10.1021/ja00124a002openalex-snapshot
A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
inferredcites →https://doi.org/10.1021/ja00170a016openalex-snapshot
The nature of .pi.-.pi. interactions
inferredcites →https://doi.org/10.1021/ja020586kopenalex-snapshot
The Indole Side Chain of Tryptophan as a Versatile π-Donor
inferredcites →https://doi.org/10.1021/ja025896hopenalex-snapshot
Estimates of the Ab Initio Limit for π−π Interactions: The Benzene Dimer
inferredcites →https://doi.org/10.1021/ja044380qopenalex-snapshot
Elucidating the Vibrational Spectra of Hydrogen-Bonded Aggregates in Solution: Electronic Structure Calculations with Implicit Solvent and First-Principles Molecular Dynamics Simulations with Explicit Solvent for 1-Hexanol in n-Hexane
inferredcites →https://doi.org/10.1021/ja9621760openalex-snapshot
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
inferredcites →https://doi.org/10.1021/je00030a002openalex-snapshot
Phase equilibriums in binary systems formed by phenol with benzene, n-octane, and n-decane
inferredcites →https://doi.org/10.1021/je00043a007openalex-snapshot
Vapor-liquid equilibrium for 1-naphthol-methanol and naphthalene-methanol mixtures at elevated temperatures and pressures
inferredcites →https://doi.org/10.1021/je980294sopenalex-snapshot
Vapor−Liquid Equilibria and Excess Enthalpy Data for the Binary Systems Benzene + Benzonitrile and Toluene + Benzonitrile Covering the Temperature Range from 323.15 to 413.15 K
inferredcites →https://doi.org/10.1021/jm020198topenalex-snapshot
Computer-Aided Design of Selective COX-2 Inhibitors: Comparative Molecular Field Analysis, Comparative Molecular Similarity Indices Analysis, and Docking Studies of Some 1,2-Diarylimidazole Derivatives
inferredcites →https://doi.org/10.1021/jm049122iopenalex-snapshot
Development and Preliminary Optimization of Indole-N-Acetamide Inhibitors of Hepatitis C Virus NS5B Polymerase
inferredcites →https://doi.org/10.1021/jp0007843openalex-snapshot
An Improved Empirical Potential Energy Function for Molecular Simulations of Phospholipids
inferredcites →https://doi.org/10.1021/jp001044xopenalex-snapshot
Transferable Potentials for Phase Equilibria. 4. United-Atom Description of Linear and Branched Alkenes and Alkylbenzenes
inferredcites →https://doi.org/10.1021/jp003882xopenalex-snapshot
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
inferredcites →https://doi.org/10.1021/jp034810jopenalex-snapshot
Local MP2-Based Method for Estimation of Intermolecular Interactions in Aromatic Molecules. Benzene, Naphthalene, and Pyrimidine Dimers. A Comparison with Canonical MP2 Method
inferredcites →https://doi.org/10.1021/jp045474popenalex-snapshot
Optimized Intermolecular Potential for Aromatic Hydrocarbons Based on Anisotropic United Atoms. III. Polyaromatic and Naphthenoaromatic Hydrocarbons
inferredcites →https://doi.org/10.1021/jp046339fopenalex-snapshot
Vapor−Liquid and Vapor−Solid Phase Equilibria for United-Atom Benzene Models near Their Triple Points: The Importance of Quadrupolar Interactions
inferredcites →https://doi.org/10.1021/jp0469517openalex-snapshot
Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer: Sandwich, T-Shaped, and Parallel-Displaced Configurations
inferredcites →https://doi.org/10.1021/jp048693jopenalex-snapshot
Optimized Intermolecular Potential for Aromatic Hydrocarbons Based on Anisotropic United Atoms. 1. Benzene
inferredcites →https://doi.org/10.1021/jp049459wopenalex-snapshot
Transferable Potentials for Phase Equilibria. 6. United-Atom Description for Ethers, Glycols, Ketones, and Aldehydes
inferredcites →https://doi.org/10.1021/jp0504827openalex-snapshot
Transferable Potentials for Phase Equilibria. 7. Primary, Secondary, and Tertiary Amines, Nitroalkanes and Nitrobenzene, Nitriles, Amides, Pyridine, and Pyrimidine
inferredcites →https://doi.org/10.1021/jp050932vopenalex-snapshot
Multicoefficient Extrapolated Density Functional Theory Studies of π···π Interactions: The Benzene Dimer
inferredcites →https://doi.org/10.1021/jp0549125openalex-snapshot
Transferable Potentials for Phase Equilibria. 8. United-Atom Description for Thiols, Sulfides, Disulfides, and Thiophene
inferredcites →https://doi.org/10.1021/jp0553479openalex-snapshot
Beyond the Benzene Dimer: An Investigation of the Additivity of π−π Interactions
inferredcites →https://doi.org/10.1021/jp0610416openalex-snapshot
High-Accuracy Quantum Mechanical Studies of π−π Interactions in Benzene Dimers
inferredcites →https://doi.org/10.1021/jp062740lopenalex-snapshot
Aliphatic C−H/π Interactions: Methane−Benzene, Methane−Phenol, and Methane−Indole Complexes
inferredcites →https://doi.org/10.1021/jp0663614openalex-snapshot
Polarizable Empirical Force Field for Aromatic Compounds Based on the Classical Drude Oscillator
inferredcites →https://doi.org/10.1021/jp067695wopenalex-snapshot
Anisotropic United Atom Model Including the Electrostatic Interactions of Benzene
inferredcites →https://doi.org/10.1021/jp068570uopenalex-snapshot
An Anisotropic United Atoms (AUA) Potential for Thiophenes
inferredcites →https://doi.org/10.1021/jp073586lopenalex-snapshot
Transferable Potentials for Phase Equilibria. 9. Explicit Hydrogen Description of Benzene and Five-Membered and Six-Membered Heterocyclic Aromatic Compounds
inferredcites →https://doi.org/10.1021/jp0737146openalex-snapshot
Anisotropic United Atom Model Including the Electrostatic Interactions of Methylbenzenes. I. Thermodynamic and Structural Properties
inferredcites →https://doi.org/10.1021/jp073715yopenalex-snapshot
Anisotropic United Atom Model Including the Electrostatic Interactions of Methylbenzenes. II. Transport Properties
inferredcites →https://doi.org/10.1021/jp810558vopenalex-snapshot
TraPPE-UA Force Field for Acrylates and Monte Carlo Simulations for Their Mixtures with Alkanes and Alcohols
inferredcites →https://doi.org/10.1021/jp810915zopenalex-snapshot
Transferable Force Field for Alcohols and Polyalcohols
inferredcites →https://doi.org/10.1021/jp903110eopenalex-snapshot
Extension of the Transferable Potentials for Phase Equilibria Force Field to Dimethylmethyl Phosphonate, Sarin, and Soman
inferredcites →https://doi.org/10.1021/jp972543+openalex-snapshot
Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n -Alkanes
inferredcites →https://doi.org/10.1021/jp981200oopenalex-snapshot
Development of an All-Atom Force Field for Heterocycles. Properties of Liquid Pyrrole, Furan, Diazoles, and Oxazoles
inferredcites →https://doi.org/10.1021/jp984742eopenalex-snapshot
Novel Configurational-Bias Monte Carlo Method for Branched Molecules. Transferable Potentials for Phase Equilibria. 2. United-Atom Description of Branched Alkanes
inferredcites →https://doi.org/10.1021/jp990822mopenalex-snapshot
Transferable Potentials for Phase Equilibria. 3. Explicit-Hydrogen Description of Normal Alkanes
inferredcites →https://doi.org/10.1021/jp993687mopenalex-snapshot
Development of Polarizable Water Force Fields for Phase Equilibrium Calculations
inferredcites →https://doi.org/10.1021/ol017284sopenalex-snapshot
Topological Equivalences between Organic and Coordination Polymer Crystal Structures: An Organic Ladder Formed with Three-Connected Molecular and Supramolecular Synthons
inferredcites →https://doi.org/10.1021/om020370ropenalex-snapshot
Controllable Supramolecular Assembly by π−π Interactions: Cobalt(II) and Copper(II) Complexes with Benzimidazole Derivatives
inferredcites →https://doi.org/10.1023/a:1006788915299openalex-snapshot
Simulating Retention in Gas–Liquid Chromatography: Benzene, Toluene, and Xylene Solutes
inferredcites →https://doi.org/10.1039/c002653kopenalex-snapshot
Vibration–rotation-tunneling states of the benzene dimer: an ab initio study
inferredcites →https://doi.org/10.1039/cs9942300101openalex-snapshot
Meldola Lecture. The role of aromatic interactions in molecular recognition
inferredcites →https://doi.org/10.1063/1.1341232openalex-snapshot
Phase equilibrium in a quadrupolar hard sphere interaction site model of benzene
inferredcites →https://doi.org/10.1063/1.2915587openalex-snapshot
Intermolecular Forces: Their Origin and Determination
inferredcites →https://doi.org/10.1063/1.3006054openalex-snapshot
Monte Carlo simulations of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB): Pressure and temperature effects for the solid phase and vapor-liquid phase equilibria
inferredcites →https://doi.org/10.1063/1.438955openalex-snapshot
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
inferredcites →https://doi.org/10.1063/1.464913openalex-snapshot
Density-functional thermochemistry. III. The role of exact exchange
inferredcites →https://doi.org/10.1063/1.555925openalex-snapshot
Thermodynamic and Thermophysical Properties of Organic Nitrogen Compounds. Part II. 1- and 2-Butanamine, 2-Methyl-1-Propanamine, 2-Methyl-2-Propanamine, Pyrrole, 1-,2-, and 3-Methylpyrrole, Pyridine, 2-,3-, and 4-Methylpyridine, Pyrrolidine, Piperidine, Indole, Quinoline, Isoquinoline, Acridine,…
inferredcites →https://doi.org/10.1063/1.881812openalex-snapshot
Understanding Molecular Simulation: From Algorithms to Applications
inferredcites →https://doi.org/10.1080/00268970010020041openalex-snapshot
Inadequacy of the Lorentz-Berthelot combining rules for accurate predictions of equilibrium properties by molecular simulation
inferredcites →https://doi.org/10.1080/00268970110097866openalex-snapshot
Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble
inferredcites →https://doi.org/10.1080/00268978700101491openalex-snapshot
Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble
inferredcites →https://doi.org/10.1080/00268978800100361openalex-snapshot
Phase equilibria by simulation in the Gibbs ensemble
inferredcites →https://doi.org/10.1080/00268978900102641openalex-snapshot
Computer simulations in the Gibbs ensemble
inferredcites →https://doi.org/10.1080/00268979200100061openalex-snapshot
Configurational bias Monte Carlo: a new sampling scheme for flexible chains
inferredcites →https://doi.org/10.1080/00268979809482365openalex-snapshot
Improving the efficiency of the configurational-bias Monte Carlo algorithm
inferredcites →https://doi.org/10.1093/oso/9780198803195.001.0001openalex-snapshot
Computer Simulation of Liquids
inferredcites →https://doi.org/10.1103/physrevb.33.8822openalex-snapshot
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
inferredcites →https://doi.org/10.1107/s0567740878004707openalex-snapshot
Refinement of the crystal structure of p-benzoquinone at –160°C
inferredcites →https://doi.org/10.1135/cccc2009540openalex-snapshot
Development of the trappe force field for ammonia
inferredcites →https://doi.org/10.5860/choice.35-3079openalex-snapshot
Perry's chemical engineers' handbook
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.2139/ssrn.4790019openalex-extracted
Prediction of Vapour Liquid Coexistence of M-Cresol: Comparison of Trappe-Ua and Opls-Aa Force Fields
inferred← citeshttps://doi.org/10.1002/aic.14020openalex-snapshot
Predicting the Solubility of Solid Phenanthrene: A Combined Molecular Simulation and Group Contribution Approach
inferred← citeshttps://doi.org/10.1002/aic.15413openalex-snapshot
Computing MOSCED parameters of nonelectrolyte solids with electronic structure methods in SMD and SM8 continuum solvents
inferred← citeshttps://doi.org/10.1002/aic.16665openalex-snapshot
Solvent selection for extractive distillation using molecular simulation
inferred← citeshttps://doi.org/10.1002/ceat.201800341openalex-snapshot
Molecular Simulation‐Assisted Solvent Selection for Separation of 1,2,4‐Trimethylbenzene
inferred← citeshttps://doi.org/10.1002/ceat.202100154openalex-snapshot
Energy‐Efficient Biobutanol Recovery Process Using 1‐Heptanol Extraction
inferred← citeshttps://doi.org/10.1002/chem.202301630openalex-snapshot
Effects of Fluorinated Functionalization of Linker on Quercetin Encapsulation, Release and Hela Cell Cytotoxicity of Cu‐Based MOFs as Smart pH‐Stimuli Nanocarriers
inferred← citeshttps://doi.org/10.1002/jcc.25123openalex-snapshot
Performance of density functionals for modeling vapor liquid equilibria of CO2 and SO2
inferred← citeshttps://doi.org/10.1007/s10450-023-00431-wopenalex-snapshot
Monte Carlo simulation of carbon dioxide adsorption on highly crystalline carbonaceous materials obtained by chemical synthesis
inferred← citeshttps://doi.org/10.1007/s10822-016-0001-6openalex-snapshot
Combining MOSCED with molecular simulation free energy calculations or electronic structure calculations to develop an efficient tool for solvent formulation and selection
inferred← citeshttps://doi.org/10.1007/s10822-016-9945-9openalex-snapshot
Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model
inferred← citeshttps://doi.org/10.1007/s11356-022-18571-xopenalex-snapshot
Prediction of chlorophenols adsorption on activated carbons by representative pores method
inferred← citeshttps://doi.org/10.1007/s12039-017-1236-zopenalex-snapshot
Molecular Dynamics Investigation of Efficient SO2 Absorption by Anion-Functionalized Ionic Liquids
inferred← citeshttps://doi.org/10.1007/s12209-016-0024-zopenalex-snapshot
Vapour–Liquid Equilibrium for N, N-Dimethylformamide + Benzene + Thiophene via Gibbs Ensemble Molecular Simulation
inferred← citeshttps://doi.org/10.1007/s13399-021-02213-2openalex-snapshot
Energy-efficient bioethanol recovery process using deep eutectic solvent as entrainer
inferred← citeshttps://doi.org/10.1016/j.apenergy.2017.03.003openalex-snapshot
Ag-based nanofluidic system to enhance heat transfer fluids for concentrating solar power: Nano-level insights
inferred← citeshttps://doi.org/10.1016/j.apenergy.2017.11.069openalex-snapshot
Investigation of enhanced thermal properties in NiO-based nanofluids for concentrating solar power applications: A molecular dynamics and experimental analysis
inferred← citeshttps://doi.org/10.1016/j.apenergy.2018.07.062openalex-snapshot
Towards the improvement of the global efficiency of concentrating solar power plants by using Pt-based nanofluids: The internal molecular structure effect
inferred← citeshttps://doi.org/10.1016/j.bej.2022.108523openalex-snapshot
Downstream processing of fermented bioethanol using a deep eutectic solvent
inferred← citeshttps://doi.org/10.1016/j.cattod.2022.07.024openalex-snapshot
Effective delamination of a layered two-dimensional MCM-22 zeolite: Quantitative insights into the role of the delaminated structure on acid catalytic reactions
inferred← citeshttps://doi.org/10.1016/j.cep.2020.108286openalex-snapshot
Energy-efficient recovery process of 2,3-butanediol using 2-heptanol extraction
inferred← citeshttps://doi.org/10.1016/j.ces.2014.12.006openalex-snapshot
Molecular density functional theory for multiscale modeling of hydration free energy
inferred← citeshttps://doi.org/10.1016/j.chaos.2017.03.062openalex-snapshot
Metal-insulator transition in a disordered nanotube
inferred← citeshttps://doi.org/10.1016/j.chemphys.2026.113459openalex-snapshot
Prediction of thermodynamic & transport properties of “Iron Man” molecule, hinokitiol: a molecular simulation study
inferred← citeshttps://doi.org/10.1016/j.fluid.2013.08.037openalex-snapshot
PC-SAFT parameters from ab initio calculations
inferred← citeshttps://doi.org/10.1016/j.fluid.2015.03.026openalex-snapshot
Prediction of diffusion coefficients of chlorophenols in water by computer simulation
inferred← citeshttps://doi.org/10.1016/j.fluid.2017.06.015openalex-snapshot
A Monte Carlo simulation study of the interfacial tension for water/oil mixtures at elevated temperatures and pressures: Water/n-dodecane, water/toluene, and water/(n-dodecane + toluene)
inferred← citeshttps://doi.org/10.1016/j.fluid.2018.01.003openalex-snapshot
Solubility of CO2 in triglycerides using Monte Carlo simulations
inferred← citeshttps://doi.org/10.1016/j.fluid.2018.11.030openalex-snapshot
Prediction of the boiling and critical points of polycyclic aromatic hydrocarbons via Wang-Landau simulations and machine learning
inferred← citeshttps://doi.org/10.1016/j.fluid.2018.12.006openalex-snapshot
Molecular simulation of the vapor-liquid equilibria of xylene mixtures: Force field performance, and Wolf vs. Ewald for electrostatic interactions
inferred← citeshttps://doi.org/10.1016/j.fluid.2022.113478openalex-snapshot
Molecular simulations for improved process modeling of an acid gas removal unit
inferred← citeshttps://doi.org/10.1016/j.fuel.2021.120312openalex-snapshot
Utilization of zeolite as a potential multi-functional proppant for CO2 enhanced shale gas recovery and CO2 sequestration: A molecular simulation study of the impact of water on adsorption in zeolite and organic matter
inferred← citeshttps://doi.org/10.1016/j.fuel.2021.122393openalex-snapshot
Energy-efficient ethanol recovery process using 2-methyl pentanol extraction
inferred← citeshttps://doi.org/10.1016/j.jil.2023.100071openalex-snapshot
Molecular modeling of 1-butyl-3-methylimidazolium based ionic liquids for potential applications in the desulfurization of diesel fuel
inferred← citeshttps://doi.org/10.1016/j.micromeso.2017.05.046openalex-snapshot
Bis-chlorinated aromatics adsorption in Faujasites investigated by molecular simulation-influence of Na + cation
inferred← citeshttps://doi.org/10.1016/j.micromeso.2026.114272openalex-snapshot
Adsorption of polychlorinated aromatics in potassium exchanged faujasite: A molecular simulation study
inferred← citeshttps://doi.org/10.1016/j.molliq.2017.12.140openalex-snapshot
Experimental and theoretical analysis of NiO nanofluids in presence of surfactants
inferred← citeshttps://doi.org/10.1016/j.molliq.2017.12.153openalex-snapshot
Unraveling the role of the base fluid arrangement in metal-nanofluids used to enhance heat transfer in concentrating solar power plants
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.117214openalex-snapshot
Thermodynamic and structural description of relative solubility of the flavonoid rutin by DFT calculations and molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.molliq.2022.120827openalex-snapshot
SAFT- γ force field for the simulation of molecular fluids 9: Coarse-grained models for polyaromatic hydrocarbons describing thermodynamic, interfacial, structural, and transport properties
inferred← citeshttps://doi.org/10.1016/j.molliq.2025.127211openalex-snapshot
Prediction of thermodynamic properties of m-cresol: Comparison of TraPPE-UA and OPLS-AA force fields
inferred← citeshttps://doi.org/10.1016/j.molliq.2025.127484openalex-snapshot
On the interfacial properties of hydroquinone: Realistic and coarse-grained molecular models from computer simulation
inferred← citeshttps://doi.org/10.1016/j.nanoen.2016.07.004openalex-snapshot
On the enhancement of heat transfer fluid for concentrating solar power using Cu and Ni nanofluids: An experimental and molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.seppur.2018.07.004openalex-snapshot
Separation of ethylbenzene and p-xylene using extractive distillation with p-dinitrobenzene
inferred← citeshttps://doi.org/10.1016/j.seppur.2024.127606openalex-snapshot
Understanding the role of open metal sites in MOFs for the efficient separation of benzene/cyclohexane mixtures
inferred← citeshttps://doi.org/10.1016/j.supflu.2015.10.027openalex-snapshot
Molecular simulations of supercritical fluid systems
inferred← citeshttps://doi.org/10.1021/acs.cgd.1c00868openalex-snapshot
Two-Fold Homointerpenetrated Metal–Organic Framework with the Potential for Anticancer Drug Loading Using Computational Simulations
inferred← citeshttps://doi.org/10.1021/acs.cgd.2c00900openalex-snapshot
Computational Study of Two Three-Dimensional Co(II)-Based Metal–Organic Frameworks as Quercetin Anticancer Drug Carriers
inferred← citeshttps://doi.org/10.1021/acs.cgd.3c01058openalex-snapshot
Computational Simulation of a Three-Dimensional Mg-based Metal–Organic Framework as Nanoporous Anticancer Drug Carrier
inferred← citeshttps://doi.org/10.1021/acs.iecr.5b01827openalex-snapshot
Calculating the Fugacity of Pure, Low Volatile Liquids via Molecular Simulation with Application to Acetanilide, Acetaminophen, and Phenacetin
inferred← citeshttps://doi.org/10.1021/acs.iecr.5b04807openalex-snapshot
Developing a Predictive Form of MOSCED for Nonelectrolyte Solids Using Molecular Simulation: Application to Acetanilide, Acetaminophen, and Phenacetin
inferred← citeshttps://doi.org/10.1021/acs.iecr.7b01114openalex-snapshot
Phase Equilibria and Critical Point Predictions of Mixtures of Molecular Fluids Using Grand Canonical Transition Matrix Monte Carlo
inferred← citeshttps://doi.org/10.1021/acs.iecr.8b02067openalex-snapshot
Vapor–Liquid Equilibria of Mixtures of Molecular Fluids Using the Activity Fraction Expanded Ensemble Simulation Method
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.4c00287openalex-snapshot
Quantifying the Uncertainty of Force Field Selection on Adsorption Predictions in MOFs
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.6b00305openalex-snapshot
Vapor Liquid Equilibria of Hydrofluorocarbons Using Dispersion-Corrected and Nonlocal Density Functionals
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00456openalex-snapshot
Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development
inferred← citeshttps://doi.org/10.1021/acs.jpcb.3c06886openalex-snapshot
Effect of Ligand Aromaticity on Cyclohexane and Benzene Sorption in IRMOFs: A Computational Study
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b07399openalex-snapshot
Solubility of C60 and PCBM in Organic Solvents
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b11648openalex-snapshot
Understanding the Solubility of Acetaminophen in 1-n-Alkyl-3-methylimidazolium-Based Ionic Liquids Using Molecular Simulation
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.7b02494openalex-snapshot
Understanding the Differing Fluid Phase Behavior of Cyclohexane + Benzene and Their Hydroxylated or Aminated Forms
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c06096openalex-snapshot
Adsorption of Aromatics in MFI-Type Zeolites: Experiments and Framework Flexibility in Monte Carlo Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c08054openalex-snapshot
Effects of Framework Flexibility on the Adsorption and Diffusion of Aromatics in MFI-Type Zeolites
inferred← citeshttps://doi.org/10.1021/acs.jpcc.3c00354openalex-snapshot
Monte Carlo Simulations of Water Adsorption in Aluminum Oxide Rod-Based Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b02235openalex-snapshot
CO2 Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba)
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b07796openalex-snapshot
Adsorption and Separation Mechanism of Thiophene/Benzene in MFI Zeolite: A GCMC Study
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b02115openalex-snapshot
Adsorption of Polychlorinated Aromatics in EMT-Type Zeolites: A Combined Experimental-Simulation Approach
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b07875openalex-snapshot
Selective Capture of Phenol from Biofuel Using Protonated Faujasite Zeolites with Different Si/Al Ratios
inferred← citeshttps://doi.org/10.1021/acs.langmuir.0c03077openalex-snapshot
Collective Solvation and Transport at Tetrahydrofuran–Silica Interfaces for Separation of Aromatic Compounds: Insight from Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.macromol.0c02052openalex-snapshot
Ion Diffusion in Chemically Amplified Resists
inferred← citeshttps://doi.org/10.1021/acs.macromol.2c00727openalex-snapshot
Solvation-Shell-Induced Entropic Repulsion and Insights into Solvent Quality of Crystalline Conjugated Polymer Solutions
inferred← citeshttps://doi.org/10.1021/acsami.2c05223openalex-snapshot
Separation of Volatile Organic Compounds in TAMOF-1
inferred← citeshttps://doi.org/10.1021/acsami.2c20034openalex-snapshot
A Palladium-Based MOF for the Preferential Sorption of Benzene
inferred← citeshttps://doi.org/10.1021/acsomega.8b00044openalex-snapshot
Transferable Potentials for Chloroethenes: Insights into Nonideal Solution Behavior of Environmental Contaminants
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/ct401074sopenalex-snapshot
Anchor Points Reactive Potential for Bond-Breaking Reactions
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/ie503346mopenalex-snapshot
Evaluation of the Performance of GAFF and CGenFF in the Prediction of Liquid–Vapor Saturation Properties of Naphthalene Derivatives
inferred← citeshttps://doi.org/10.1021/ie5035144openalex-snapshot
Liquid–Vapor Phase Behavior of Asphaltene-like Molecules
inferred← citeshttps://doi.org/10.1021/je500461sopenalex-snapshot
Prediction of Vapor–Liquid Coexistence Properties and Critical Points of Polychlorinated Biphenyls from Monte Carlo Simulations with the TraPPE–EH Force Field
inferred← citeshttps://doi.org/10.1021/jp404825hopenalex-snapshot
Electronic States at Low-Angle Grain Boundaries in Polycrystalline Naphthalene
inferred← citeshttps://doi.org/10.1021/jp4074224openalex-snapshot
TraPPE-zeo: Transferable Potentials for Phase Equilibria Force Field for All-Silica Zeolites
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/c7cp06689aopenalex-snapshot
The structures of liquid pyridine and naphthalene: the effects of heteroatoms and core size on aromatic interactions
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/c8ta02601gopenalex-snapshot
The synthesis, chain-packing simulation and long-term gas permeability of highly selective spirobifluorene-based polymers of intrinsic microporosity
inferred← citeshttps://doi.org/10.1039/d0dt03787gopenalex-snapshot
Effect of diol isomer/water mixtures on the stability of Zn-MOF-74
inferred← citeshttps://doi.org/10.1039/d3sm01458dopenalex-snapshot
Elucidating the structure of donor–acceptor conjugated polymer aggregates in liquid solution
inferred← citeshttps://doi.org/10.1039/d4lf00388hopenalex-snapshot
Selective adsorption and separation of C 6 hydrocarbons: the role of structural flexibility and functionalization in zeolitic imidazolate frameworks
inferred← citeshttps://doi.org/10.1039/d4ta03813dopenalex-snapshot
Molecular recognition-induced structural flexibility in ZIF-71
inferred← citeshttps://doi.org/10.1039/d5nj01619copenalex-snapshot
Computational investigation of the potential of a zinc-based metal–organic framework as a quercetin and 5-fluorouracil anticancer drug carrier
inferred← citeshttps://doi.org/10.1039/d5ta07361hopenalex-snapshot
Hydrogen-bonding ability induces structural flexibility in a zeolitic-imidazolate framework (ZIF-71)
inferred← citeshttps://doi.org/10.1051/epjap/2017160369openalex-snapshot
Experimental and theoretical analysis of nanofluids based on high temperature-heat transfer fluid with enhanced thermal properties
inferred← citeshttps://doi.org/10.1063/1.4942025openalex-snapshot
Understanding the large solubility of lidocaine in 1-n-butyl-3-methylimidazolium based ionic liquids using molecular simulation
inferred← citeshttps://doi.org/10.1063/1.5020808openalex-snapshot
Review of force fields and intermolecular potentials used in atomistic computational materials research
inferred← citeshttps://doi.org/10.1063/5.0042989openalex-snapshot
CLIFF: A component-based, machine-learned, intermolecular force field
inferred← citeshttps://doi.org/10.1080/00268976.2016.1278478openalex-snapshot
A molecular study of the wastewater contaminants atenolol and atrazine in 1-n-butyl-3-methylimidazolium based ionic liquids for potential treatment applications
inferred← citeshttps://doi.org/10.1080/00268976.2017.1284356openalex-snapshot
Predicting the equilibrium solubility of solid polycyclic aromatic hydrocarbons and dibenzothiophene using a combination of MOSCED plus molecular simulation or electronic structure calculations
inferred← citeshttps://doi.org/10.1080/00268976.2018.1434904openalex-snapshot
Employing multi-GPU power for molecular dynamics simulation: an extension of GALAMOST
inferred← citeshttps://doi.org/10.1080/00268976.2022.2067088openalex-snapshot
Vapour–liquid coexistence of natural phenolic monoterpenoid, thymol: comparison with structural isomer, carvacrol
inferred← citeshttps://doi.org/10.1080/08927022.2013.842994openalex-snapshot
An online parameter and property database for the TraPPE force field
inferred← citeshttps://doi.org/10.1080/08927022.2026.2686784openalex-snapshot
Prediction of high temperature hydrodeoxygenation reaction equilibria of phenol to benzene via reaction ensemble Monte Carlo simulations
inferred← citeshttps://doi.org/10.1186/s13068-022-02146-6openalex-snapshot
Energy-efficient recovery of fermented butyric acid using octyl acetate extraction
inferred← citeshttps://doi.org/10.13140/2.1.3260.0006openalex-snapshot
Quantum mechanical effects in n-alkane droplets
inferred← citeshttps://doi.org/10.2166/wst.2021.196openalex-snapshot
Prediction of the phenol removal capacity from water by adsorption on activated carbon
inferred← citeshttps://doi.org/10.2166/wst.2021.202openalex-snapshot
Application of ZIF-67 as a crosslinker to prepare sulfonated polysulfone mixed-matrix membranes for enhanced water permeability and separation properties
inferred← citeshttps://doi.org/10.3390/cryst13101523openalex-snapshot
Prediction of Carbon Dioxide and Methane Adsorption on UiO-66 Metal–Organic Framework via Molecular Simulation
inferred← citeshttps://doi.org/10.3390/molecules31183140openalex-snapshot
Molecular Dynamics Study of CO2-Induced Transfer of Crude Oil Components: Roles of Molecular Structure, Cohesion, and Mixture Composition
inferred← citeshttps://doi.org/10.3390/pr10030538openalex-snapshot
Predicting the Solubility of Nonelectrolyte Solids Using a Combination of Molecular Simulation with the Solubility Parameter Method MOSCED: Application to the Wastewater Contaminants Monuron, Diuron, Atrazine and Atenolol
inferred← citeshttps://doi.org/10.3866/pku.whxb201701083openalex-snapshot
Efficient Calculation of Absorption Spectra in Solution: Approaches for Selecting Representative Solvent Configurations and for Reducing the Number of Explicit Solvent Molecules
inferred← citeshttps://doi.org/10.6084/m9.figshare.19727409openalex-snapshot
Additional file 1 of Energy-efficient recovery of fermented butyric acid using octyl acetate extraction
inferred← citeshttps://doi.org/10.70675/69b62f15zedbez46d6zb3f4zf153c73065adopenalex-snapshot
Elimination par adsorption sélective du phénol pour la purification des biocarburants de 2ème génération
inferred← citeshttps://doi.org/10.70675/c0639b6bzbe70z42dbz93a5z316b8aa3c637openalex-snapshot
Étude théorique de l'adsorption sélective du phénol par des matériaux zéolithiques pour la purification des biocarburants
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.