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Considerations on Characteristic of Water/Alcohol Solvents and Their Binary Mixtures with Improved Atomic Charges in Dreiding Forcefield

https://doi.org/10.2139/ssrn.4815259
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Simulation of mechanical parameters of graphene using the DREIDING force field
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Hydrogen bonding in globular proteins
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Understanding the role of saturated alcohols in transforming crystal morphology of calcium minodronate grown from aqueous solution
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Impact and structure of water in aqueous octanol mixtures: Hz-GHz dielectric relaxation measurements and computer simulations
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Investigations on 6FDA/BPDA-DAM polymer melt properties and CO2 adsorption using molecular dynamics simulations
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Molecular dynamics study of diffusion of heavy water in normal water at different temperatures
inferredcites →https://doi.org/10.1016/j.molliq.2021.117188openalex-extracted
Temperature-dependent structure of 1-propanol/water mixtures: X-ray diffraction experiments and computer simulations at low and high alcohol contents
inferredcites →https://doi.org/10.1016/j.molliq.2022.120764openalex-extracted
Difference in aqueous solution structure at 293.2 and 473.2 K between ethanol and ethylene glycol via molecular dynamics
inferredcites →https://doi.org/10.1016/j.molliq.2023.121370openalex-extracted
Experimental and computational studies on the ion dissociation states of 1-butyl-3-methyimidazolium tetrafluoroborate in water and alcohols
inferredcites →https://doi.org/10.1016/j.molliq.2023.122152openalex-extracted
Molecular dynamics simulations of flavour molecules in Scotch whisky
inferredcites →https://doi.org/10.1016/j.polymer.2019.121968openalex-extracted
Molecular dynamics simulation of amorphous polyethylene (PE) under cyclic tensile-compressive loading below the glass transition temperature
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Modification and Validation of the DREIDING Force Field for Molecular Liquid Simulations (DREIDING-UT)
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Role of Charge Ordering in the Dynamics of Cluster Formation in Associated Liquids
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Molecular Simulation Studies on the Growth Process and Properties of Ammonium Dinitramide Crystal
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Ovalbumin-Loaded Gelation Microneedles Made of Predictive Formulation by Molecular Dynamics Simulation for Enhancement of Skin Immunization
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A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model
inferredcites →https://doi.org/10.1021/j100308a038openalex-extracted
The missing term in effective pair potentials
inferredcites →https://doi.org/10.1021/j100389a010openalex-extracted
DREIDING: a generic force field for molecular simulations
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Adsorption of C1–C4 Alcohols in Zeolitic Imidazolate Framework-8: Effects of Force Fields, Atomic Charges, and Framework Flexibility
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A Molecular Dynamics Approach for Predicting the Glass Transition Temperature and Plasticization Effect in Amorphous Pharmaceuticals
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Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation
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Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics
inferredcites →https://doi.org/10.1039/c9cp02790dopenalex-extracted
Improved Dreiding force field for single layer black phosphorus
inferredcites →https://doi.org/10.1039/d1cp04726dopenalex-extracted
Dynamics of molecular associates in methanol/water mixtures
inferredcites →https://doi.org/10.1039/d2ra07130dopenalex-extracted
Effect of organic solvents on calcium minodronate crystal morphology in aqueous solution: an experimental and theoretical study
inferredcites →https://doi.org/10.1039/d3ee00858dopenalex-extracted
A process-level perspective of the impact of molecular force fields on the computational screening of MOFs for carbon capture
inferredcites →https://doi.org/10.1063/1.1749327openalex-extracted
A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions
inferredcites →https://doi.org/10.1063/1.445869openalex-extracted
Comparison of simple potential functions for simulating liquid water
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Dynamical fluctuating charge force fields: Application to liquid water
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The liquidus temperature curve of aqueous methanol mixtures: A numerical simulation study
inferredcites →https://doi.org/10.1080/08927022.2018.1531401openalex-extracted
A molecular dynamics study of water-soluble polymers: analysis of force fields from atomistic simulations
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Effects of an atomistic modeling approach on predicted mechanical properties of glassy polymers via molecular dynamics
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