On the public citation graph
Non-Polarizable Force Field of Water Based on the Dielectric Constant: TIP4P/ε
0 signed · 212 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known work and none has been retracted — and get a dated CiteStamped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(199709)18:12<1463::aid-jcc4>3.0.co;2-hopenalex-snapshot
LINCS: A linear constraint solver for molecular simulations
inferredcites →https://doi.org/10.1016/0167-7322(88)80022-9openalex-snapshot
Computer Simulation of Liquids
inferredcites →https://doi.org/10.1016/s0167-7322(02)00094-6openalex-snapshot
A reappraisal of what we have learnt during three decades of computer simulations on water
inferredcites →https://doi.org/10.1016/s0301-0104(00)00179-8openalex-snapshot
The radial distribution functions of water and ice from 220 to 673 K and at pressures up to 400 MPa
inferredcites →https://doi.org/10.1021/ct300976topenalex-snapshot
Surface Tension of Organic Liquids Using the OPLS/AA Force Field
inferredcites →https://doi.org/10.1021/ct700301qopenalex-snapshot
GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
inferredcites →https://doi.org/10.1021/j100308a038openalex-snapshot
The missing term in effective pair potentials
inferredcites →https://doi.org/10.1021/je049918mopenalex-snapshot
Temperature and Volume Dependence of the Viscosity of Water and Heavy Water at Low Temperatures
inferredcites →https://doi.org/10.1021/je60064a005openalex-snapshot
Density, thermal expansivity, and compressibility of liquid water from 0.deg. to 150.deg.. Correlations and tables for atmospheric pressure and saturation reviewed and expressed on 1968 temperature scale
inferredcites →https://doi.org/10.1021/jp0743121openalex-snapshot
Equation of State, Thermal Expansion Coefficient, and Isothermal Compressibility for Ices Ih, II, III, V, and VI, as Obtained from Computer Simulation
inferredcites →https://doi.org/10.1021/jp074418wopenalex-snapshot
The Water Forcefield: Importance of Dipolar and Quadrupolar Interactions
inferredcites →https://doi.org/10.1021/jp105975copenalex-snapshot
Dielectric Constant of Ices and Water: A Lesson about Water Interactions
inferredcites →https://doi.org/10.1021/jp403802copenalex-snapshot
Systematic Improvement of a Classical Molecular Model of Water
inferredcites →https://doi.org/10.1039/b805531aopenalex-snapshot
What ice can teach us about water interactions: a critical comparison of the performance of different water models
inferredcites →https://doi.org/10.1039/c1cp20858fopenalex-snapshot
A non-polarizable model of water that yields the dielectric constant and the density anomalies of the liquid: TIP4Q
inferredcites →https://doi.org/10.1039/c1cp22168jopenalex-snapshot
Simulating water with rigid non-polarizable models: a general perspective
inferredcites →https://doi.org/10.1063/1.1378321openalex-snapshot
Non-Hamiltonian molecular dynamics: Generalizing Hamiltonian phase space principles to non-Hamiltonian systems
inferredcites →https://doi.org/10.1063/1.1461829openalex-snapshot
The IAPWS Formulation 1995 for the Thermodynamic Properties of Ordinary Water Substance for General and Scientific Use
inferredcites →https://doi.org/10.1063/1.1678198openalex-snapshot
Self-Diffusion in Liquid Water to −31°C
inferredcites →https://doi.org/10.1063/1.1683075openalex-snapshot
Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew
inferredcites →https://doi.org/10.1063/1.1931662openalex-snapshot
A potential model for the study of ices and amorphous water: TIP4P/Ice
inferredcites →https://doi.org/10.1063/1.2018640openalex-snapshot
Oscillatory surface tension due to finite-size effects
inferredcites →https://doi.org/10.1063/1.2056539openalex-snapshot
Relation between the melting temperature and the temperature of maximum density for the most common models of water
inferredcites →https://doi.org/10.1063/1.2121687openalex-snapshot
A general purpose model for the condensed phases of water: TIP4P/2005
inferredcites →https://doi.org/10.1063/1.2183308openalex-snapshot
The melting point of ice Ih for common water models calculated from direct coexistence of the solid-liquid interface
inferredcites →https://doi.org/10.1063/1.2183324openalex-snapshot
A New Equation of State for H2O Ice Ih
inferredcites →https://doi.org/10.1063/1.2715577openalex-snapshot
Surface tension of the most popular models of water by using the test-area simulation method
inferredcites →https://doi.org/10.1063/1.3175694openalex-snapshot
Quantum contributions in the ice phases: The path to a new empirical model for water—TIP4PQ/2005
inferredcites →https://doi.org/10.1063/1.3279128openalex-snapshot
The surface tension of TIP4P/2005 water model using the Ewald sums for the dispersion interactions
inferredcites →https://doi.org/10.1063/1.3330544openalex-snapshot
The shear viscosity of rigid water models
inferredcites →https://doi.org/10.1063/1.445869openalex-snapshot
Comparison of simple potential functions for simulating liquid water
inferredcites →https://doi.org/10.1063/1.469505openalex-snapshot
Molecular dynamics simulation of the orthobaric densities and surface tension of water
inferredcites →https://doi.org/10.1063/1.473300openalex-snapshot
Unit cells for the simulation of hexagonal ice
inferredcites →https://doi.org/10.1063/1.481505openalex-snapshot
A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions
inferredcites →https://doi.org/10.1080/00268970210121669openalex-snapshot
Thermodynamic and transport properties of simple fluids using lattice sums: bulk phases and liquid-vapour interface
inferredcites →https://doi.org/10.1080/00268970902784926openalex-snapshot
Anomalies in water as obtained from computer simulations of the TIP4P/2005 model: density maxima, and density, isothermal compressibility and heat capacity minima
inferredcites →https://doi.org/10.1080/00268978300102721openalex-snapshot
Dipole moment fluctuation formulas in computer simulations of polar systems
inferredcites →https://doi.org/10.1080/00268979500100371openalex-snapshot
A general pressure tensor calculation for molecular dynamics simulations
inferredcites →https://doi.org/10.1103/physrevlett.98.237801openalex-snapshot
Dipole-Quadrupole Force Ratios Determine the Ability of Potential Models to Describe the Phase Diagram of Water
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.4664387openalex-extracted
Understanding the Surface Tension Reduction of the Water/Air Interface Due to the Synergistic Effect of the Sds-Ctab Mixture. A Molecular Dynamics Simulation
inferred← citeshttps://doi.org/10.1002/jsde.70027openalex-snapshot
Thermodynamics and Solution Properties of CTAB in Aqueous Media, and Its Interaction With Isoniazid: An Experimental Approach With Some Molecular Simulations
inferred← citeshttps://doi.org/10.1002/pssb.201800215openalex-snapshot
On the Structure Factors of Aqueous Mixtures of 1‐Propanol and 2‐Propanol: X‐Ray Diffraction Experiments and Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1002/wcms.1347openalex-snapshot
Water models for biomolecular simulations
inferred← citeshttps://doi.org/10.1007/978-3-030-80602-6_36openalex-snapshot
Molecular Modeling and Simulation: Model Development, Thermodynamic Properties, Scaling Behavior and Data Management
inferred← citeshttps://doi.org/10.1007/s00214-015-1702-yopenalex-snapshot
Development of an AMOEBA water model using GEM distributed multipoles
inferred← citeshttps://doi.org/10.1007/s00214-016-2024-4openalex-snapshot
Stability of formic acid/pyridine and isonicotinamide/formamide cocrystals by molecular dynamics simulations
inferred← citeshttps://doi.org/10.1007/s00214-021-02825-xopenalex-snapshot
Dielectric behavior of water in [bmim] [$$\hbox {Tf}_2$$N] room-temperature ionic liquid: molecular dynamic study
inferred← citeshttps://doi.org/10.1007/s00214-025-03264-8openalex-snapshot
Dielectric and structural properties of aqueous NaCl solutions: a molecular dynamics study using the novel flexible TIP4P/$$\epsilon _{Flex}$$ model of water
inferred← citeshttps://doi.org/10.1007/s00894-019-4034-3openalex-snapshot
Prediction of experimental properties of CO2: improving actual force fields
inferred← citeshttps://doi.org/10.1007/s00894-022-05089-9openalex-snapshot
Improving 1-propanol force field: a new methodology
inferred← citeshttps://doi.org/10.1007/s00894-024-06007-xopenalex-snapshot
Dielectric properties of water: a molecular dynamics study on the effects of molecule count and cutoff radius
inferred← citeshttps://doi.org/10.1007/s00894-026-06748-xopenalex-snapshot
Molecular dynamics study of water anomalies: a comparison of OPC3 and TIP4P/$$\varepsilon $$ models
inferred← citeshttps://doi.org/10.1016/b978-0-443-13665-8.00003-2openalex-snapshot
Multiscale simulations
inferred← citeshttps://doi.org/10.1016/j.abb.2019.01.033openalex-snapshot
Molecular simulation of peptides coming of age: Accurate prediction of folding, dynamics and structures
inferred← citeshttps://doi.org/10.1016/j.chemphys.2023.112117openalex-snapshot
A molecular dynamics simulations study on the modification of aqueous solution structure and dynamics in presence of monovalent salts: An electronic continuum correction approach and effect of ion size
inferred← citeshttps://doi.org/10.1016/j.cis.2022.102659openalex-snapshot
The lung surfactant activity probed with molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.cplett.2016.03.026openalex-snapshot
Molecular dynamics simulations to study the solvent influence on protein structure
inferred← citeshttps://doi.org/10.1016/j.cplett.2025.142535openalex-snapshot
Using synthetic and biological surfactant molecules for carbon dioxide capture in water: A molecular dynamics approach
inferred← citeshttps://doi.org/10.1016/j.fluid.2018.03.006openalex-snapshot
Recent progress in the molecular simulation of thermodynamic properties of aqueous electrolyte solutions
inferred← citeshttps://doi.org/10.1016/j.fluid.2019.02.018openalex-snapshot
Systematic parameterization procedure to develop force fields for molecular fluids using explicit water
inferred← citeshttps://doi.org/10.1016/j.fluid.2019.112393openalex-snapshot
Molecular simulation study of dielectric constants of pure fluids and mixtures
inferred← citeshttps://doi.org/10.1016/j.fluid.2024.114329openalex-snapshot
Studying the influence of temperature on the thermodynamic, structural, and dynamic properties of 11 recently reparametrized rigid water models via molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.fluid.2026.114839openalex-snapshot
Development of a non-polarizable force field for N-methylacetamide: Non-bonding interactions and dielectric properties in aqueous and organic mixtures
inferred← citeshttps://doi.org/10.1016/j.fuel.2019.116761openalex-snapshot
An effective force field to reproduce the solubility of MTBE in water
inferred← citeshttps://doi.org/10.1016/j.fuel.2026.139996openalex-snapshot
Enhancing hydrocarbon desorption from an organic surface using surfactant/Biosurfactant–hexanol mixtures: A molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.gca.2024.03.012openalex-snapshot
Mineral–water reactions in Earth’s mantle: Predictions from Born theory and ab initio molecular dynamics
inferred← citeshttps://doi.org/10.1016/j.ijpharm.2026.127549openalex-snapshot
Monoammonium glycyrrhizinate micellar systems loaded with curcuminoids: composition-dependent self-assembly, release, and ex vivo skin permeation
inferred← citeshttps://doi.org/10.1016/j.jcis.2025.137747openalex-snapshot
Ionic adsorption on bulk nanobubble interfaces and its uncertain role in diffusive stability
inferred← citeshttps://doi.org/10.1016/j.jil.2024.100096openalex-snapshot
Application of the CL&P-Pol polarizable force field in the determination of the excess chemical potential of thiophene within the [C4mim] [BF4, Cl, Br, CH3COO] ionic liquids
inferred← citeshttps://doi.org/10.1016/j.molliq.2016.02.053openalex-snapshot
Composition and temperature dependence of the dielectric constant of 1-propanol/water mixtures: Experiment and molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.molliq.2017.07.076openalex-snapshot
A comparison of classical interatomic potentials applied to highly concentrated aqueous lithium chloride solutions
inferred← citeshttps://doi.org/10.1016/j.molliq.2018.10.121openalex-snapshot
Molecular models for Sodium Dodecyl Sulphate in aqueous solution to reduce the micelle time formation in molecular simulation
inferred← citeshttps://doi.org/10.1016/j.molliq.2020.112598openalex-snapshot
Flexible bond and angle, FBA/ϵ model of water
inferred← citeshttps://doi.org/10.1016/j.molliq.2020.113571openalex-snapshot
Electronic continuum correction without scaled charges
inferred← citeshttps://doi.org/10.1016/j.molliq.2020.114576openalex-snapshot
United atom model via interactions with explicit water (UAMI-EW): Alcohols and ketones
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.116770openalex-snapshot
Flexible model of water based on the dielectric and electromagnetic spectrum properties: TIP4P/ ∊ Flex
inferred← citeshttps://doi.org/10.1016/j.molliq.2022.120459openalex-snapshot
Machine learning-generated TIP4P-BGWT model for liquid and supercooled water
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.122031openalex-snapshot
Three phase equilibria of the methane hydrate in NaCl solutions: A simulation study
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.122371openalex-snapshot
Transferable united atom model for carbohydrates with explicit water: Glucose and sucrose
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.123343openalex-snapshot
Novel force field for the ionic liquid [Bmim][Nf2T] and its transferability in a mixture with water
inferred← citeshttps://doi.org/10.1016/j.molliq.2024.124054openalex-snapshot
Understanding the dielectric relaxation of liquid water using neural network potential and classical pairwise potential
inferred← citeshttps://doi.org/10.1016/j.molliq.2024.124497openalex-snapshot
The solubility of H2 in NaCl brine at high pressures and high temperatures: Molecular simulation study and thermodynamic modeling
inferred← citeshttps://doi.org/10.1016/j.molliq.2024.124859openalex-snapshot
Ionic hydration at ambient and higher pressures: Computed chemical potentials from simulations and finite-size effects
inferred← citeshttps://doi.org/10.1016/j.molliq.2024.126113openalex-snapshot
Monolayer instability of ionic surfactants at the water/air interface due to biosurfactant molecules: A molecular dynamic approach
inferred← citeshttps://doi.org/10.1016/j.molliq.2024.126789openalex-snapshot
On the performance of UAMI-EW force field for water - monohydric alcohol mixtures
inferred← citeshttps://doi.org/10.1016/j.molliq.2025.127385openalex-snapshot
Dielectric properties of water inside charged nanoslits: A comparison of rigid and flexible three site models
inferred← citeshttps://doi.org/10.1016/j.molliq.2025.127467openalex-snapshot
Parameterization of phenol, benzoic acid and phenolic acids to obtain their solubility in water
inferred← citeshttps://doi.org/10.1016/j.molliq.2025.127975openalex-snapshot
Comparison of water models for structure prediction
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.molstruc.2023.136085openalex-snapshot
Intercalation of sulfonamides in montmorillonite by molecular dynamics and DFT calculations for bioavailability control
inferred← citeshttps://doi.org/10.1016/j.physa.2014.10.072openalex-snapshot
Improved SPC force field of water based on the dielectric constant: SPC/ ε
inferred← citeshttps://doi.org/10.1016/j.physa.2015.10.027openalex-snapshot
Thermodynamic and dynamic anomalous behavior in the TIP4P/ ε water model
inferred← citeshttps://doi.org/10.1016/j.physa.2017.09.081openalex-snapshot
Potassium bromide, KBr/ ε : New Force Field
inferred← citeshttps://doi.org/10.1016/j.saa.2022.121039openalex-snapshot
Circular dichroism spectroscopic assessment of structural changes upon protein thermal unfolding at contrasting pH: Comparison with molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.xphs.2022.10.024openalex-snapshot
Adsorption of Capsaicin into the Nanoconfined Interlayer Space of Montmorillonite by DFT Calculations
inferred← citeshttps://doi.org/10.1021/acs.chemrev.9b00830openalex-snapshot
Water in Nanopores and Biological Channels: A Molecular Simulation Perspective
inferred← citeshttps://doi.org/10.1021/acs.jced.7b00573openalex-snapshot
Effect of the Dielectric Constant on the Solubility of Acetone in Water
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00794openalex-snapshot
Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00194openalex-snapshot
Systematic Parametrization of Divalent Metal Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00109openalex-snapshot
Osmotic Method for Calculating Surface Pressure of Monolayers in Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00287openalex-snapshot
A Neural-Network-Optimized Hydrogen Peroxide Pairwise Additive Model for Classical Simulations
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00467openalex-snapshot
Assessment of an Electrostatic Energy-Based Charge Model for Modeling the Electrostatic Interactions in Water Solvent
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01112openalex-snapshot
Host–Guest Binding Free Energies à la Carte: An Automated OneOPES Protocol
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.5c00039openalex-snapshot
Automated Refinement of Property-Specific Polarizable Gaussian Multipole Water Models Using Bayesian Black-Box Optimization
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00143openalex-snapshot
Sampling Long- versus Short-Range Interactions Defines the Ability of Force Fields To Reproduce the Dynamics of Intrinsically Disordered Proteins
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01265openalex-snapshot
A Four-Site Molecular Model for Simulations of Liquid Methanol and Water–Methanol Mixtures: MeOH-4P
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00554openalex-snapshot
Force Field Parametrization from the Hirshfeld Molecular Electronic Density
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01115openalex-snapshot
Polarization Corrections and the Hydration Free Energy of Water
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c02722openalex-snapshot
Is an Inductive Effect Explicit Account Required for Atomic Charges Aimed at Use within the Force Fields?
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c01772openalex-snapshot
Parametrization with Explicit Water of Solvents Used in Lithium-Ion Batteries: Cyclic Carbonates and Linear Ethers
inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c05303openalex-snapshot
Transferable Ion Force Fields in Water from a Simultaneous Optimization of Ion Solvation and Ion–Ion Interaction
inferred← citeshttps://doi.org/10.1021/acs.jpcb.2c02373openalex-snapshot
Hydrophilic Versus Hydrophobic Coupling in the Pressure Dependence of the Chemical Potential of Alkali Metal and Halide Ions in Water
inferred← citeshttps://doi.org/10.1021/acs.jpcb.2c05260openalex-snapshot
Extraction of Dielectric Permittivity from Atomistic Molecular Dynamics Simulations and Microwave Measurements
inferred← citeshttps://doi.org/10.1021/acs.jpcb.3c01646openalex-snapshot
Assessing the Validity of NMR Relaxation Rates Obtained from Coarse-Grained Simulations of PEG–Water Mixtures
inferred← citeshttps://doi.org/10.1021/acs.jpcb.3c08183openalex-snapshot
Liquid–Vapor Coexistence and Spontaneous Evaporation at Atmospheric Pressure of Common Rigid Three-Point Water Models in Molecular Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcb.4c06051openalex-snapshot
Dielectric Properties of Water with a Low Quantity of NaCl inside Charged Nanoslits
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b00595openalex-snapshot
Vapor–Liquid Equilibrium and Polarization Behavior of the GCP Water Model: Gaussian Charge-on-Spring versus Dipole Self-Consistent Field Approaches to Induced Polarization
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b00740openalex-snapshot
Direct Coexistence Methods to Determine the Solubility of Salts in Water from Numerical Simulations. Test Case NaCl
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b06525openalex-snapshot
Solvation Thermodynamic Properties of Hydrogen Sulfide in [C4mim][PF6], [C4mim][BF4], and [C4mim][Cl] Ionic Liquids, Determined by Molecular Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b12584openalex-snapshot
Sodium Chloride, NaCl/ϵ: New Force Field
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5c03588openalex-snapshot
Nonlocal Dielectric Properties of Water: The Role of Electronic Delocalization
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5c07337openalex-snapshot
Electric Field Effects on Dielectric and Thermal Properties of Water: Role of Water Models in Electrothermal Response of Molecular Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcb.6c00779openalex-snapshot
Evaluating Force Matching as a Parametrization Strategy for the CHARMM36m Force Field Using Phosphorylation
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.8b01452openalex-snapshot
New Force Field Parameters for the Sodium Dodecyl Sulfate and Alpha Olefin Sulfonate Anionic Surfactants
inferred← citeshttps://doi.org/10.1021/acs.jpcb.9b03149openalex-snapshot
Seven-Site Effective Pair Potential for Simulating Liquid Water
inferred← citeshttps://doi.org/10.1021/acs.jpcb.9b05455openalex-snapshot
Systematic Optimization of Water Models Using Liquid/Vapor Surface Tension Data
inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c02358openalex-snapshot
Electric Fields Applied to Surfactant Molecules for Enhancing Removal of Hydrocarbons from a Solid Surface: A Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b05239openalex-snapshot
Carbon Dioxide Confined between Two Charged Single Layers of Graphene: Molecular Dynamics Studies
inferred← citeshttps://doi.org/10.1021/acs.langmuir.0c02572openalex-snapshot
Modeling Gas–Liquid Interfaces by Dissipative Particle Dynamics: Adsorption and Surface Tension of Cetyl Trimethyl Ammonium Bromide at the Air–Water Interface
inferred← citeshttps://doi.org/10.1021/acs.langmuir.3c00036openalex-snapshot
NMR Investigation of Water in Salt Crusts: Insights from Experiments and Molecular Simulations
inferred← citeshttps://doi.org/10.1021/ct500853qopenalex-snapshot
Systematic Procedure To Parametrize Force Fields for Molecular Fluids
inferred← citeshttps://doi.org/10.1021/jacs.0c02394openalex-snapshot
Induced Polarization in Molecular Dynamics Simulations of the 5-HT3 Receptor Channel
inferred← citeshttps://doi.org/10.1021/jp5067023openalex-snapshot
Optimization of Intermolecular Potential Parameters for the CO2/H2O Mixture
inferred← citeshttps://doi.org/10.1021/jz500737mopenalex-snapshot
Building Force Fields: An Automatic, Systematic, and Reproducible Approach
inferred← citeshttps://doi.org/10.1021/jz501780aopenalex-snapshot
Building Water Models: A Different Approach
inferred← citeshttps://doi.org/10.1038/ncomms10193openalex-snapshot
The hydrogen-bond network of water supports propagating optical phonon-like modes
inferred← citeshttps://doi.org/10.1038/ncomms6773openalex-snapshot
A fully atomistic computer simulation study of cold denaturation of a β-hairpin
inferred← citeshttps://doi.org/10.1038/s41524-023-01126-0openalex-snapshot
Modeling the effects of salt concentration on aqueous and organic electrolytes
inferred← citeshttps://doi.org/10.1039/c7cp02547eopenalex-snapshot
Ability of the Poisson–Boltzmann equation to capture molecular dynamics predicted ion distribution around polyelectrolytes
inferred← citeshttps://doi.org/10.1039/c8cp05318aopenalex-snapshot
Water phase transitions from the perspective of hydrogen-bond network analysis
inferred← citeshttps://doi.org/10.1039/c9cp04578copenalex-snapshot
Temperature-dependence of the dielectric relaxation of water using non-polarizable water models
inferred← citeshttps://doi.org/10.1039/d0cp00201aopenalex-snapshot
Solvation properties of protic ionic liquid–molecular solvent mixtures
inferred← citeshttps://doi.org/10.1039/d0cp05831aopenalex-snapshot
Machine learning for reparameterization of four-site water models: TIP4P-BG and TIP4P-BGT
inferred← citeshttps://doi.org/10.1039/d3fd00043eopenalex-snapshot
A screening of results on the decay length in concentrated electrolytes
inferred← citeshttps://doi.org/10.1039/d4sc04364bopenalex-snapshot
Water–glycan interactions drive the SARS-CoV-2 spike dynamics: insights into glycan-gate control and camouflage mechanisms
inferred← citeshttps://doi.org/10.1039/d4sc08437copenalex-snapshot
Consequences of the failure of equipartition for the p – V behavior of liquid water and the hydration free energy components of a small protein
inferred← citeshttps://doi.org/10.1063/1.4959789openalex-snapshot
Note: Activity coefficients and solubilities for the NaCl/ϵ force field
inferred← citeshttps://doi.org/10.1063/1.5080927openalex-snapshot
The dielectric constant: Reconciling simulation and experiment
inferred← citeshttps://doi.org/10.1063/1.5143069openalex-snapshot
The effect of temperature on water desalination through two-dimensional nanopores
inferred← citeshttps://doi.org/10.1063/1.5144991openalex-snapshot
Dielectric constant and density of aqueous alkali halide solutions by molecular dynamics: A force field assessment
inferred← citeshttps://doi.org/10.1063/5.0012102openalex-snapshot
Simulations of activities, solubilities, transport properties, and nucleation rates for aqueous electrolyte solutions
inferred← citeshttps://doi.org/10.1063/5.0087679openalex-snapshot
Maximum in density of electrolyte solutions: Learning about ion–water interactions and testing the Madrid-2019 force field
inferred← citeshttps://doi.org/10.1063/5.0088599openalex-snapshot
Ephemeral ice-like local environments in classical rigid models of liquid water
inferred← citeshttps://doi.org/10.1063/5.0093815openalex-snapshot
Melting points of water models: Current situation
inferred← citeshttps://doi.org/10.1063/5.0099646openalex-snapshot
Transport of thin water films: From thermally activated random walks to hydrodynamics
inferred← citeshttps://doi.org/10.1063/5.0101509openalex-snapshot
Effects of surface rigidity and metallicity on dielectric properties and ion interactions at aqueous hydrophobic interfaces
inferred← citeshttps://doi.org/10.1063/5.0136498openalex-snapshot
Scaled charges for ions: An improvement but not the final word for modeling electrolytes in water
inferred← citeshttps://doi.org/10.1063/5.0168588openalex-snapshot
The Debye’s model for the dielectric relaxation of liquid water and the role of cross-dipolar correlations. A MD-simulations study
inferred← citeshttps://doi.org/10.1063/5.0186233openalex-snapshot
Madrid-2019 force field: An extension to divalent cations Sr2+ and Ba2+
inferred← citeshttps://doi.org/10.1063/5.0197105openalex-snapshot
Comparing machine learning potentials for water: Kernel-based regression and Behler–Parrinello neural networks
inferred← citeshttps://doi.org/10.1063/5.0211871openalex-snapshot
Accuracy limit of non-polarizable four-point water models: TIP4P/2005 vs OPC. Should water models reproduce the experimental dielectric constant?
inferred← citeshttps://doi.org/10.1063/5.0227514openalex-snapshot
Density isobar of water and melting temperature of ice: Assessing common density functionals
inferred← citeshttps://doi.org/10.1063/5.0236899openalex-snapshot
Theoretically grounded approaches to account for polarization effects in fixed-charge force fields
inferred← citeshttps://doi.org/10.1063/5.0280979openalex-snapshot
Characteristic curves of water: A force field assessment
inferred← citeshttps://doi.org/10.1063/5.0282149openalex-snapshot
Thermochemical properties of anhydrous crystals and molten alkali metal halide salts from molecular simulations of phase-transferable polarizable force fields
inferred← citeshttps://doi.org/10.1063/5.0283754openalex-snapshot
How important is the dielectric constant in water modeling? Evaluation of the performance of the TIP4P/ ɛ force field and its compatibility with the Joung–Cheatham NaCl model
inferred← citeshttps://doi.org/10.1063/5.0299233openalex-snapshot
Why good quality water models have a surprisingly wide range of dielectric constants
inferred← citeshttps://doi.org/10.1063/5.0299741openalex-snapshot
Interfacial ion hydration and electrostatics govern salt precipitation and crystal morphology
inferred← citeshttps://doi.org/10.1063/5.0315836openalex-snapshot
Static dielectric permittivity profiles and coarse-graining approaches for water in graphene slit pores
inferred← citeshttps://doi.org/10.1063/5.0325444openalex-snapshot
Accurate thermophysical properties of water using machine-learned potentials
inferred← citeshttps://doi.org/10.1063/5.0343028openalex-snapshot
Scaled-charge ion force field optimized for individual ion partial molar volumes in water
inferred← citeshttps://doi.org/10.1063/5.0351934openalex-snapshot
60th birthday Carlos Vega Festschrift: Reality, dream or simulation?
inferred← citeshttps://doi.org/10.1080/00268976.2015.1005191openalex-snapshot
Water: one molecule, two surfaces, one mistake
inferred← citeshttps://doi.org/10.1080/00268976.2015.1070926openalex-snapshot
Parametrisation of a force field of acetamide for simulations of the liquid phase
inferred← citeshttps://doi.org/10.1080/00268976.2019.1656349openalex-snapshot
Surface tension calculations of the cationic (CTAB) and the zwitterionic (SB3-12) surfactants using new force field models: a computational study
inferred← citeshttps://doi.org/10.1080/00268976.2019.1702729openalex-snapshot
On the validity of the Stokes–Einstein relation for various water force fields
inferred← citeshttps://doi.org/10.1080/00268976.2022.2038296openalex-snapshot
Water transport through a two-dimensional nanoporous material: is there a relationship between water flux and surface tension?
inferred← citeshttps://doi.org/10.1080/00268976.2024.2343386openalex-snapshot
Efficient search of molecular interaction parameters for polar liquids
inferred← citeshttps://doi.org/10.1080/00268976.2024.2375041openalex-snapshot
Understanding the surface tension reduction of the water/air interface due to the synergistic effect of the SDS-CTAB mixture: A molecular dynamics simulation study
inferred← citeshttps://doi.org/10.1080/08927022.2018.1511903openalex-snapshot
Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies
inferred← citeshttps://doi.org/10.1080/08927022.2022.2163673openalex-snapshot
Free energy calculations and solubility in water of organic molecules: a numerical relation through molecular dynamics
inferred← citeshttps://doi.org/10.1088/1361-648x/ae1779openalex-snapshot
A physically guided hierarchical parameterization of a rigid three-site water model based on the density anomaly and the dipole moment
inferred← citeshttps://doi.org/10.1088/1361-648x/ae76abopenalex-snapshot
Mapping the density anomaly landscape of water via molecular dynamics: pressure effects
inferred← citeshttps://doi.org/10.1088/1367-2630/ad1846openalex-snapshot
Universal Casimir attraction between filaments at the cell scale
inferred← citeshttps://doi.org/10.1098/rsos.250655openalex-snapshot
Molecular interactions of sodium dodecyl sulphate with isoniazid at various temperatures: experimental and molecular dynamics simulation approach
inferred← citeshttps://doi.org/10.1103/1j21-bqdmopenalex-snapshot
Intermittent molecular motion and first passage statistics for the NMR relaxation of confined water
inferred← citeshttps://doi.org/10.1103/physrevlett.134.158001openalex-snapshot
Dielectric Properties of Aqueous Electrolytes at the Nanoscale
inferred← citeshttps://doi.org/10.1103/physrevmaterials.6.076001openalex-snapshot
Langevin dynamics/Monte Carlo simulations method for calculating nanoscale dielectric functions of materials
inferred← citeshttps://doi.org/10.1103/revmodphys.91.025003openalex-snapshot
Electronic coarse graining: Predictive atomistic modeling of condensed matter
inferred← citeshttps://doi.org/10.1103/rfks-j3yropenalex-snapshot
Unveiling dielectric relaxation and shear rheology in water
inferred← citeshttps://doi.org/10.12688/openreseurope.19509.1openalex-snapshot
Adsorption selectivity of water-ethanol mixtures on organosilica surfaces: Role of hydrophilicity
inferred← citeshttps://doi.org/10.1371/journal.pone.0221256openalex-snapshot
Specific inter-domain interactions stabilize a compact HIV-1 Gag conformation
inferred← citeshttps://doi.org/10.17169/refubium-42100openalex-snapshot
Universal Casimir attraction between filaments at the cell scale
inferred← citeshttps://doi.org/10.21203/rs.3.rs-11013497/v1openalex-snapshot
Structure–Property Relationships and Force-Field Transferability in 1-Propanol/Water Mixtures from 243 to 298 K
inferred← citeshttps://doi.org/10.2139/ssrn.5094150openalex-snapshot
Molecular Dynamics Investigation of the Structure Anddielectric Characteristics of Carbon Dioxide (Co2) -Methanol (Ch3oh) Mixtures
inferred← citeshttps://doi.org/10.2139/ssrn.5379866openalex-snapshot
H2o and Meoh Adsorption and Coadsorption in Al(Iii)-Based Mof: A Theoretical Exploration of the Confinement Effects
inferred← citeshttps://doi.org/10.2139/ssrn.7292116openalex-snapshot
Extending a Transferable TIP4P/ϵ ElectrolyteForce Field to Rubidium Iodide (RBi/ϵ):Validation from Structural, Thermodynamic,and Dynamic Properties
inferred← citeshttps://doi.org/10.26554/sti.2021.6.3.113-120openalex-snapshot
Structure and Dynamics of Curcumin Encapsulated Lecithin Micelles: A Molecular Dynamics Simulation Study
inferred← citeshttps://doi.org/10.29356/jmcs.v69i1.2305openalex-snapshot
Effect of Glutathione on the Stability, Dynamics and Catalysis of Two Different Classes of Glutathione Transferases from Taenia solium
inferred← citeshttps://doi.org/10.3390/e27101073openalex-snapshot
Information-Theoretic Analysis of Selected Water Force Fields: From Molecular Clusters to Bulk Properties
inferred← citeshttps://doi.org/10.48550/arxiv.1807.03460openalex-snapshot
Flexible Bond and Angle, FBA/epsilon model of water
inferred← citeshttps://doi.org/10.5488/cmp.18.43602openalex-snapshot
On the composition dependence of thermodynamic, dynamic and dielectric properties of water-methanol model mixtures. Molecular dynamics simulation results
inferred← citeshttps://doi.org/10.5488/cmp.25.33202openalex-snapshot
Revisiting the composition dependence of the properties of water-dimethyl sulfoxide liquid mixtures. Molecular dynamics computer simulations
inferred← citeshttps://doi.org/10.5488/cmp.26.23603openalex-snapshot
Development of a new force field for the family of primary aliphatic amines using the three steps systematic parameterization procedure
inferred← citeshttps://doi.org/10.5488/cmp.27.13605openalex-snapshot
Finite size effects and optimization of the calculation of the surface tension in surfactant mixtures at liquid/vapour interfaces
inferred← citeshttps://doi.org/10.5488/cmp.27.23201openalex-snapshot
Molecular dynamics simulations of water-ethanol mixtures. I. Composition trends in thermodynamic properties
inferred← citeshttps://doi.org/10.5488/cmp.28.13602openalex-snapshot
On the temperature, pressure and composition effects in the properties of water-methanol mixtures. I. Density, excess mixing volume and enthalpy, and self-diffusion coefficients from molecular dynamics simulations
inferred← citeshttps://doi.org/10.5488/cmp.29.13502openalex-snapshot
Pressure effects in the properties of simple monohydric alcohols. Lessons from molecular dynamics simulations of united atom type UAM-EW model
inferred← citeshttps://doi.org/10.70675/ad01cb21zd5ddz4429zbc7dz7907b9a6cd16openalex-snapshot
Solvation Properties of Ionic Liquid 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.