On the public citation graph
Transferable Potentials for Phase Equilibria–United Atom Description of Five- and Six-Membered Cyclic Alkanes and Ethers
0 signed · 194 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known work and none has been retracted — and get a dated CiteStamped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/andp.19213690304openalex-snapshot
Die Berechnung optischer und elektrostatischer Gitterpotentiale
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.540070216openalex-snapshot
An all atom force field for simulations of proteins and nucleic acids
inferredcites →https://doi.org/10.1002/jcc.540110808openalex-snapshot
Monte Carlo simulations of liquid alkyl ethers with the OPLS potential functions
inferredcites →https://doi.org/10.1006/jcht.2000.0676openalex-snapshot
Thermodynamic properties of (1,3 -dioxane, or 1,4-dioxane + a non-polar liquid) at= 298.15 K; speed of sound, excess isentropic and isothermal compressibilities and excess isochoric heat capacity
inferredcites →https://doi.org/10.1007/s00894-008-0305-0openalex-snapshot
Automated conformational energy fitting for force-field development
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/j.fluid.2006.05.003openalex-snapshot
Thermodynamics of 1-alkanol+cyclic ether mixtures
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/j.molliq.2003.08.019openalex-snapshot
Alkali metal halide solutions in 1,4-dioxane–water mixtures. A Monte Carlo simulation study
inferredcites →https://doi.org/10.1021/ct600350sopenalex-snapshot
Additive and Classical Drude Polarizable Force Fields for Linear and Cyclic Ethers
inferredcites →https://doi.org/10.1021/ie800374hopenalex-snapshot
Correlation of Mixture Vapor−Liquid Equilibria with the SPEADMD Model
inferredcites →https://doi.org/10.1021/ja00334a030openalex-snapshot
Optimized intermolecular potential functions for liquid hydrocarbons
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/je00011a035openalex-snapshot
Saturated liquid densities of benzene, cyclohexane, and hexane from 298.15 to 473.15 K
inferredcites →https://doi.org/10.1021/je00056a019openalex-snapshot
Vapor-liquid equilibrium of 1,3-dioxolane systems
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/jp014190ropenalex-snapshot
Prediction of Equilibrium Properties of Cyclic Alkanes by Monte Carlo SimulationNew Anisotropic United Atoms Intermolecular PotentialNew Transfer Bias Method
inferredcites →https://doi.org/10.1021/jp0494382openalex-snapshot
Cyclohexane−Benzene Mixtures: Thermodynamics and Structure from Atomistic Simulations
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/jp0549125openalex-snapshot
Transferable Potentials for Phase Equilibria. 8. United-Atom Description for Thiols, Sulfides, Disulfides, and Thiophene
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/jp1063935openalex-snapshot
Transferable Potentials for Phase Equilibria−Coarse-Grain Description for Linear Alkanes
inferredcites →https://doi.org/10.1021/jp802282popenalex-snapshot
Anisotropic United-Atoms (AUA) Potential for Alcohols
inferredcites →https://doi.org/10.1021/jp803341hopenalex-snapshot
Set of Molecular Models Based on Quantum Mechanical Ab Initio Calculations and Thermodynamic Data
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/jp972543+openalex-snapshot
Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n -Alkanes
inferredcites →https://doi.org/10.1021/jp973084fopenalex-snapshot
All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins
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/jp9926746openalex-snapshot
Molecular Dynamics Studies of a Dipole in Liquid Dioxanes
inferredcites →https://doi.org/10.1021/ma000172gopenalex-snapshot
Self-Adapting Fixed-End-Point Configurational-Bias Monte Carlo Method for the Regrowth of Interior Segments of Chain Molecules with Strong Intramolecular Interactions
inferredcites →https://doi.org/10.1021/ma00115a013openalex-snapshot
Molecular Dynamics Simulation of Macromolecular Interactions in Solution: Poly(.gamma.-benzyl glutamate) in Dimethylformamide and Tetrahydrofuran
inferredcites →https://doi.org/10.1063/1.1636152openalex-snapshot
Mapping the interaction energy surfaces of cyclic alkanes: Evaluating the transferability of an ab initio based potential model
inferredcites →https://doi.org/10.1063/1.1740588openalex-snapshot
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
inferredcites →https://doi.org/10.1063/1.1743822openalex-snapshot
Monte Carlo Equation of State of Molecules Interacting with the Lennard-Jones Potential. I. A Supercritical Isotherm at about Twice the Critical Temperature
inferredcites →https://doi.org/10.1063/1.443681openalex-snapshot
Monte Carlo simulations of liquid tetrahydrofuran including pseudorotation
inferredcites →https://doi.org/10.1063/1.480308openalex-snapshot
New intermolecular potential models for benzene and cyclohexane
inferredcites →https://doi.org/10.1080/00268970110088947openalex-snapshot
NpT-ensemble Monte Carlo calculations for binary liquid mixtures
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/10.1080/0026897021000054817openalex-snapshot
Molecular dynamics simulation of liquid tetrahydrofuran: on the uniqueness of force fields
inferredcites →https://doi.org/10.1080/00268970412331303341openalex-snapshot
Simulating the vapour–liquid equilibria of large cyclic alkanes
inferredcites →https://doi.org/10.1080/00268977200100031openalex-snapshot
NpT -ensemble Monte Carlo calculations for binary liquid mixtures
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/10.1080/00268979200100061openalex-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/10.1080/08927020600883277openalex-snapshot
Simulating the vapour–liquid equilibria of 1,4-dioxane
inferredcites →https://doi.org/10.1098/rspa.1964.0083openalex-snapshot
The physical and thermodynamic properties of some associated solutions II. Heat capacities and compressibilities
inferredcites →https://doi.org/10.1103/physrevb.46.6671openalex-snapshot
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
inferredcites →https://doi.org/10.1103/physrevb.48.4978.2openalex-snapshot
Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
inferredcites →https://doi.org/10.1139/v59-063openalex-snapshot
THE DIELECTRIC CONSTANT AND DIPOLE MOMENT OF 1,3-DIOXANE
inferredcites →https://doi.org/10.1201/9781315380476openalex-snapshot
CRC Handbook of Chemistry and Physics
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/adfm.76950openalex-snapshot
Single‐Step Recovery of Water from Stable Crude Oil‐Water Emulsion Using Surface Engineered Hybrid Inorganic‐Polymer Membranes
inferred← citeshttps://doi.org/10.1002/ange.9003794openalex-snapshot
Synergistic Hydrophobic‐Polar Microenvironments in Corrugated Channels Enable Exceptional Moisture‐Tolerant CO 2 Capture
inferred← citeshttps://doi.org/10.1002/anie.9003794openalex-snapshot
Synergistic Hydrophobic‐Polar Microenvironments in Corrugated Channels Enable Exceptional Moisture‐Tolerant CO 2 Capture
inferred← citeshttps://doi.org/10.1002/jcc.24689openalex-snapshot
Predicting hydrophobic solvation by molecular simulation: 2. New united‐atom model for alkanes, alkenes, and alkynes
inferred← citeshttps://doi.org/10.1002/jcc.24690openalex-snapshot
Predicting hydrophobic solvation by molecular simulation: 1. Testing united‐atom alkane models
inferred← citeshttps://doi.org/10.1002/prot.26460openalex-snapshot
Protein aggregates thermodynamically order regardless of sequence
inferred← citeshttps://doi.org/10.1002/wcms.1414openalex-snapshot
Chameleon: A generalized, connectivity altering software for tackling properties of realistic polymer systems
inferred← citeshttps://doi.org/10.1002/wcms.70022openalex-snapshot
Everything You Want to Know About Coarse‐Graining and Never Dared to Ask: Macromolecules as a Key Example
inferred← citeshttps://doi.org/10.1007/128_2013_470openalex-snapshot
Supramolecular Organization of Functional Organic Materials in the Bulk and at Organic/Organic Interfaces: A Modeling and Computer Simulation Approach
inferred← citeshttps://doi.org/10.1007/s11249-021-01399-wopenalex-snapshot
Contributions of Molecular Dynamics Simulations to Elastohydrodynamic Lubrication
inferred← citeshttps://doi.org/10.1007/s40242-022-1452-zopenalex-snapshot
Predicting of Covalent Organic Frameworks for Membrane-based Isobutene/1,3-Butadiene Separation: Combining Molecular Simulation and Machine Learning
inferred← citeshttps://doi.org/10.1016/j.cattod.2018.03.057openalex-snapshot
Computational evaluation of the impact of metal substitution on the 14CH4 storage in PCN-14 metal-organic frameworks
inferred← citeshttps://doi.org/10.1016/j.ces.2026.124046openalex-snapshot
Temperature-dependent LJ (n, 6) potential with dual enlargement factors for VLE prediction of uranium fluoride mixtures
inferred← citeshttps://doi.org/10.1016/j.colsurfa.2017.08.040openalex-snapshot
Grand canonical Monte Carlo simulation study of cyclohexane, oxane, 1,4-dioxane, and 1,3,5-trioxane confined in carbon slit pore
inferred← citeshttps://doi.org/10.1016/j.colsurfa.2024.135978openalex-snapshot
Molecular simulation of quartz wetting in crude oil/brine system at reservoir conditions using a novel protocol for contact angle calculation
inferred← citeshttps://doi.org/10.1016/j.commatsci.2019.109129openalex-snapshot
Perspective on coarse-graining, cognitive load, and materials simulation
inferred← citeshttps://doi.org/10.1016/j.comptc.2021.113164openalex-snapshot
Adsorption and separation of hexane isomers in metal-organic frameworks (MOFs): A computational study
inferred← citeshttps://doi.org/10.1016/j.fluid.2013.11.044openalex-snapshot
Prediction of vapour–liquid coexistence data of Phenylacetylcarbinol
inferred← citeshttps://doi.org/10.1016/j.fluid.2015.06.033openalex-snapshot
Lennard-Jones force field parameters for cyclic alkanes from cyclopropane to cyclohexane
inferred← citeshttps://doi.org/10.1016/j.fluid.2018.07.001openalex-snapshot
United atom forcefield for vapor-liquid equilibrium (VLE) properties of cyclic and polycyclic compounds from Monte Carlo simulations
inferred← citeshttps://doi.org/10.1016/j.fluid.2019.02.009openalex-snapshot
Phase equilibria of binary mixtures with alkanes, ketones, and esters based on the Transferable Anisotropic Mie force field
inferred← citeshttps://doi.org/10.1016/j.fluid.2021.113237openalex-snapshot
Structure and dynamics of liquid linear and cyclic alkanes: A molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.fuel.2021.122332openalex-snapshot
Interfacial properties of the alkane+water system in the presence of carbon dioxide and hydrophobic silica
inferred← citeshttps://doi.org/10.1016/j.gca.2024.09.004openalex-snapshot
Modeling Solubility Induced Elemental Fractionation of Noble Gases in Oils
inferred← citeshttps://doi.org/10.1016/j.heliyon.2019.e01595openalex-snapshot
Critical temperature, surface tension and vapor density estimations of methanol using the scaled model
inferred← citeshttps://doi.org/10.1016/j.ica.2019.119316openalex-snapshot
Adsorption of volatile organic compounds by ZIF-8, Cu-BTC and a Prussian blue analogue: A comparative study
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2020.07.261openalex-snapshot
Thermophysical properties of diphenylmethane and dicyclohexylmethane as a reference liquid organic hydrogen carrier system from experiments and molecular simulations
inferred← citeshttps://doi.org/10.1016/j.jcis.2022.09.081openalex-snapshot
Interfacial mechanical properties of tetrahydrofuran hydrate-solid surfaces: Implications for hydrate management
inferred← citeshttps://doi.org/10.1016/j.jpowsour.2017.10.081openalex-snapshot
Molecular simulations of electrolyte structure and dynamics in lithium–sulfur battery solvents
inferred← citeshttps://doi.org/10.1016/j.jssc.2020.121220openalex-snapshot
Elucidating the guest disorder in structure II argon hydrate – A neutron diffraction isotopic substitution study
inferred← citeshttps://doi.org/10.1016/j.memsci.2019.117730openalex-snapshot
Bimetallic Ce-UiO-66-NH2/diatomite (CUD) self-assembled membrane simultaneously with synergetic effect of phase equilibrium and rate separation
inferred← citeshttps://doi.org/10.1016/j.molliq.2016.12.113openalex-snapshot
Monte Carlo predictions for vapor-liquid equilibria of N-Methyl-2-pyrrolidone + benzene + thiophene
inferred← citeshttps://doi.org/10.1016/j.molliq.2018.05.101openalex-snapshot
A review of molecular simulation applied in vapor-liquid equilibria (VLE) estimation of thermodynamic cycles
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.116740openalex-snapshot
Transferable potential for phase equilibrium of trialkyl borates
inferred← citeshttps://doi.org/10.1016/j.molliq.2022.120423openalex-snapshot
Thermophysical property prediction of biodiesel mixtures at extreme conditions using molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.molliq.2024.125195openalex-snapshot
Nonequilibrium molecular dynamics investigation on friction behavior of organic friction modifiers under dynamic load
inferred← citeshttps://doi.org/10.1016/j.molliq.2025.127019openalex-snapshot
Reservoir oil interface with brine studied with real-component molecular model
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.2025.129164openalex-snapshot
On the solubility and miscibility of carboxylic acids in water through transferability and torsional potentials: A molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.seppur.2023.124558openalex-snapshot
Design of nanoporous materials for trace removal of benzene through high throughput screening
inferred← citeshttps://doi.org/10.1016/j.seppur.2026.137233openalex-snapshot
Vapor-liquid equilibrium and process simulation of aromatic hydrocarbon extraction using N-Formylmorpholine
inferred← citeshttps://doi.org/10.1016/j.softx.2018.02.006openalex-snapshot
Update 0.2 to “pysimm: A python package for simulation of molecular systems”
inferred← citeshttps://doi.org/10.1016/j.supflu.2015.10.027openalex-snapshot
Molecular simulations of supercritical fluid systems
inferred← citeshttps://doi.org/10.1016/j.triboint.2019.02.013openalex-snapshot
Correlation between pressure-viscosity coefficient and traction coefficient of the base stocks in traction lubricants: A molecular dynamic approach
inferred← citeshttps://doi.org/10.1021/acs.chemrev.8b00384openalex-snapshot
Developing and Testing of Lipid Force Fields with Applications to Modeling Cellular Membranes
inferred← citeshttps://doi.org/10.1021/acs.energyfuels.8b03700openalex-snapshot
Vapor–Liquid Equilibrium Simulations of Hydrocarbons Using Molecular Dynamics with Long-Range Lennard-Jones Interactions
inferred← citeshttps://doi.org/10.1021/acs.energyfuels.8b04403openalex-snapshot
Compositional Modeling of Crude Oils Using C10–C36 Properties Generated by Molecular Simulation
inferred← citeshttps://doi.org/10.1021/acs.energyfuels.9b01737openalex-snapshot
Molecular Structure and Solubility Determination of Asphaltenes
inferred← citeshttps://doi.org/10.1021/acs.iecr.1c04121openalex-snapshot
Unraveling the Role of Chemistry and Topology of MOFs in Psoralen Adsorption
inferred← citeshttps://doi.org/10.1021/acs.iecr.6b02182openalex-snapshot
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.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.8b01232openalex-snapshot
Histogram-Free Reweighting with Grand Canonical Monte Carlo: Post-simulation Optimization of Non-bonded Potentials for Phase Equilibria
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.3c01484openalex-snapshot
Extension of the MolMod Database to Transferable Force Fields
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00151openalex-snapshot
Concentration Fluctuation/Microheterogeneity Duality Illustrated with Aqueous 1,4-Dioxane Mixtures
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00236openalex-snapshot
Monte Carlo Simulations of Water Pollutant Adsorption at Parts-per-Billion Concentration: A Study on 1,4-Dioxane
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00478openalex-snapshot
Improving the Efficiency of Configurational-Bias Monte Carlo: Extension of the Jacobian–Gaussian Scheme to Interior Sections of Cyclic and Polymeric Molecules
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c00095openalex-snapshot
Potential Energy Surfaces Sampled in Cremer–Pople Coordinates and Represented by Common Force Field Functionals for Small Cyclic Molecules
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b04988openalex-snapshot
Combined Experimental and Molecular Simulation Investigation of the Individual Effects of Corexit Surfactants on the Aerosolization of Oil Spill Matter
inferred← citeshttps://doi.org/10.1021/acs.jpcb.2c00688openalex-snapshot
Interfacial Properties of Linear Alkane/Nitrogen Binary Mixtures: Molecular Dynamics Vapor–Liquid Equilibrium Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcb.2c06993openalex-snapshot
Extension of the TraPPE Force Field for Battery Electrolyte Solvents
inferred← citeshttps://doi.org/10.1021/acs.jpcb.4c02310openalex-snapshot
Exploring the Properties of Curved Lipid Membranes: Comparative Analysis of Atomistic and Coarse-Grained Force Fields
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b04886openalex-snapshot
Thermodynamic Functions of Solvation of Hydrocarbons, Noble Gases, and Hard Spheres in Tetrahydrofuran–Water Mixtures
inferred← citeshttps://doi.org/10.1021/acs.jpcb.6b13040openalex-snapshot
Molecular Dynamics Study of the Bulk and Interface Properties of Frother and Oil with Saltwater and Air
inferred← citeshttps://doi.org/10.1021/acs.jpcb.7b03313openalex-snapshot
Effects of Frothers and Oil at Saltwater–Air Interfaces for Oil Separation: Molecular Dynamics Simulations and Experimental Measurements
inferred← citeshttps://doi.org/10.1021/acs.jpcb.7b06547openalex-snapshot
Thermodynamic and Transport Properties of Crown-Ethers: Force Field Development and Molecular Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcb.7b10171openalex-snapshot
Supramolecular Polymerization of N,N′,N″,N‴-tetra-(Tetradecyl)-1,3,6,8-pyrenetetracarboxamide: A Computational Study
inferred← citeshttps://doi.org/10.1021/acs.jpcb.7b10603openalex-snapshot
Coil–Globule Collapse of Polystyrene Chains in Tetrahydrofuran–Water Mixtures
inferred← citeshttps://doi.org/10.1021/acs.jpcb.8b11568openalex-snapshot
Challenge to Reconcile Experimental Micellar Properties of the CnEm Nonionic Surfactant Family
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b06623openalex-snapshot
Modeling Thermodynamic Properties of Propane or Tetrahydrofuran Mixed with Carbon Dioxide or Methane in Structure-II Clathrate Hydrates
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b07772openalex-snapshot
Heat-Treatment of Defective UiO-66 from Modulated Synthesis: Adsorption and Stability Studies
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b04154openalex-snapshot
Interfacial Properties of Tetrahydrofuran and Carbon Dioxide Mixture from Computer Simulation
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b04549openalex-snapshot
Adsorption Contraction Mechanics: Understanding Breathing Energetics in Isoreticular Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b05412openalex-snapshot
Phase Equilibria and Interfacial Properties of the Tetrahydrofuran + Methane Binary Mixture from Experiment and Computer Simulation
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.langmuir.7b00976openalex-snapshot
Extension of the SAFT-VR Mie EoS To Model Homonuclear Rings and Its Parametrization Based on the Principle of Corresponding States
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/acsami.3c07158openalex-snapshot
Quantitative Simulations of Siloxane Adsorption in Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acsami.8b20447openalex-snapshot
Adsorption and Diffusion of Benzene in Mg-MOF-74 with Open Metal Sites
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/acsengineeringau.5c00017openalex-snapshot
Solvent Extraction of Levulinic Acid from Its Aqueous Solution: A Monte Carlo Simulation Study
inferred← citeshttps://doi.org/10.1021/acsengineeringau.5c00032openalex-snapshot
Prediction of Viscosity for Siloxane Fluids Using United Atom Molecular Dynamics Simulations
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/acssensors.4c02609openalex-snapshot
Infection Diagnostics Enabled by Selective Adsorption of Breath-Based Biomarkers in Zr-Based Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acssuschemeng.7b01316openalex-snapshot
Reformulation of Gasoline To Replace Aromatics by Biomass-Derived Alkyl Levulinates
inferred← citeshttps://doi.org/10.1021/jacs.7b12529openalex-snapshot
Microscopic Origins of Poor Crystallinity in the Synthesis of Covalent Organic Framework COF-5
inferred← citeshttps://doi.org/10.1021/je5001022openalex-snapshot
Prediction of Vapor–Liquid Coexistence Data for p -Cymene Using Equation of State Methods and Monte Carlo Simulations
inferred← citeshttps://doi.org/10.1021/jp405771uopenalex-snapshot
Calculation of Chemical Potentials and Occupancies in Clathrate Hydrates through Monte Carlo Molecular Simulations
inferred← citeshttps://doi.org/10.1021/jp411529hopenalex-snapshot
A Fixed-Charge Model for Alcohol Polarization in the Condensed Phase, and Its Role in Small Molecule Hydration
inferred← citeshttps://doi.org/10.1021/jp412162copenalex-snapshot
Ion Transport through a Water–Organic Solvent Liquid–Liquid Interface: A Simulation Study
inferred← citeshttps://doi.org/10.1021/la503974zopenalex-snapshot
Contact Angle of Sessile Drops in Lennard-Jones Systems
inferred← citeshttps://doi.org/10.1038/nmat4939openalex-snapshot
Polymer ultrapermeability from the inefficient packing of 2D chains
inferred← citeshttps://doi.org/10.1038/s41467-022-32332-xopenalex-snapshot
Large breathing effect in ZIF-65(Zn) with expansion and contraction of the SOD cage
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/10.1038/s41598-025-06558-wopenalex-snapshot
Exploring the promise and limitations of point-charge-free potentials for hydrocarbon modeling
inferred← citeshttps://doi.org/10.1039/c6cp06742eopenalex-snapshot
Understanding the self-assembly of amino ester-based benzene-1,3,5-tricarboxamides using molecular dynamics simulations
inferred← citeshttps://doi.org/10.1039/c8cp07436dopenalex-snapshot
Shear heating, flow, and friction of confined molecular fluids at high pressure
inferred← citeshttps://doi.org/10.1039/d2cp05735bopenalex-snapshot
Effects of molecular size and orientation on the interfacial properties and wetting behavior of water/ n -alkane systems: a molecular-dynamics study
inferred← citeshttps://doi.org/10.1039/d3sc04218aopenalex-snapshot
Microscopic insight into the shaping of MOFs and its impact on CO2 capture performance
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/d5dd00537jopenalex-snapshot
Development of accurate transferable hydrofluorocarbon refrigerant force fields using a machine learning and optimization approach
inferred← citeshttps://doi.org/10.1063/1.4926468openalex-snapshot
Tuned range separated hybrid functionals for solvated low bandgap oligomers
inferred← citeshttps://doi.org/10.1063/1.4945385openalex-snapshot
On interfacial properties of tetrahydrofuran: Atomistic and coarse-grained models from molecular dynamics simulation
inferred← citeshttps://doi.org/10.1063/1.4998149openalex-snapshot
Molecular dynamics simulations of fluid cyclopropane with MP2/CBS-fitted intermolecular interaction potentials
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/10.1063/1.5025575openalex-snapshot
The validity of the potential model in predicting the structural, dynamical, thermodynamic properties of the unary and binary mixture of water-alcohol: Methanol-water case
inferred← citeshttps://doi.org/10.1063/1.5040852openalex-snapshot
The validity of the potential model in predicting the structural, dynamical, thermodynamic properties of the unary and binary mixture of water-alcohol: Ethanol-water case
inferred← citeshttps://doi.org/10.1063/1.5083958openalex-snapshot
Elucidation of the pressure induced amorphization of tetrahydrofuran clathrate hydrate
inferred← citeshttps://doi.org/10.1063/5.0206109openalex-snapshot
Prediction of the univariant two-phase coexistence line of the tetrahydrofuran hydrate from computer simulation
inferred← citeshttps://doi.org/10.1063/5.0217798openalex-snapshot
Simulation of the THF hydrate–water interfacial free energy from computer simulation
inferred← citeshttps://doi.org/10.1063/5.0273626openalex-snapshot
Two-step phase transition behavior of hydrocarbons in undulated nanopores
inferred← citeshttps://doi.org/10.1063/5.0333847openalex-snapshot
Quantifying pressure effects on the THF hydrate–water interfacial free energy at coexistence conditions: A computer simulation study
inferred← citeshttps://doi.org/10.1063/5.0339126openalex-snapshot
Dissociation line of tetrahydrofuran hydrates from NPH molecular dynamics simulations
inferred← citeshttps://doi.org/10.1080/00268976.2021.1942276openalex-snapshot
Vapour–liquid coexistence of carvacrol: a molecular simulation study
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/10.1080/08927022.2013.830182openalex-snapshot
Overview of MedeA®-GIBBS capabilities for thermodynamic property calculation and VLE behaviour description of pure compounds and mixtures: application to polar compounds generated from ligno-cellulosic biomass
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/10.1080/08927022.2015.1114178openalex-snapshot
Extending reverse nonequilibrium molecular dynamics to the calculation of mutual diffusion coefficients in molecular fluid mixtures
inferred← citeshttps://doi.org/10.1080/08927022.2017.1336665openalex-snapshot
Monte Carlo simulations of vapour–liquid phase equilibrium and microstructure for the system containing azeotropes
inferred← citeshttps://doi.org/10.1080/08927022.2026.2650110openalex-snapshot
Assessing density equilibration in confined Liquid–Liquid interfaces
inferred← citeshttps://doi.org/10.1101/2020.09.15.278408openalex-snapshot
All protein aggregates will thermodynamically order
inferred← citeshttps://doi.org/10.1103/physrevlett.133.268001openalex-snapshot
Quantifying the Chirality of Vibrational Modes in Helical Molecular Chains
inferred← citeshttps://doi.org/10.1142/s1756973718410032openalex-snapshot
Peridynamics with Corrected Boundary Conditions and Its Implementation in Multiscale Modeling of Rolling Contact Fatigue
inferred← citeshttps://doi.org/10.1557/s43579-023-00503-6openalex-snapshot
Accuracy of classical force fields for polyethylene structures away from equilibrium
inferred← citeshttps://doi.org/10.18122/td.1968.boisestateopenalex-snapshot
Open-Source Workflows for Reproducible Molecular Simulation
inferred← citeshttps://doi.org/10.31390/gradschool_dissertations.4201openalex-snapshot
Innovative Monte Carlo Methods for Sampling Molecular Conformations
inferred← citeshttps://doi.org/10.31390/gradschool_dissertations.989openalex-snapshot
Molecular Simulation Study of Oil Hydrocarbons, Dispersants and Other Organics in Atmospheric Air/Water Interfaces
inferred← citeshttps://doi.org/10.3390/chemengineering8010006openalex-snapshot
Force Field for Calculation of the Vapor-Liquid Phase Equilibrium of trans-Decalin
inferred← citeshttps://doi.org/10.3390/ma15093343openalex-snapshot
Effect of Polymer Drag Reducer on Rheological Properties of Rocket Kerosene Solutions
inferred← citeshttps://doi.org/10.3390/ma15165511openalex-snapshot
Effect of the Addition of Graphene Nanoplatelets on the Thermal Conductivity of Rocket Kerosene: A Molecular Dynamics Study
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/nano14020213openalex-snapshot
Evaluation of the Hydrophilic/Hydrophobic Balance of 13X Zeolite by Adsorption of Water, Methanol, and Cyclohexane as Pure Vapors or as Mixtures
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.