A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions
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- Type
- article
- Published
- 2000-05-05
- Cited by
- 2,067
- References
- 83
- OpenAlex
- https://openalex.org/W2087596773
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:16367148
Keywords
Monte Carlo method, Water model, Range (aeronautics), Thermodynamics, Function (biology)
References
- Molecular-based study of fluids
- THE STRUCTURE OF WATER DIMER FROM MOLECULAR BEAM ELECTRIC RESONANCE SPECTROSCOPY: PARTIALLY DEUTERATED DIMERS
- Physics of simple liquids
- Properties of ordinary water-substance in all its phases : water-vapor, water, and all the ices
- Decompression-induced melting of ice IV and the liquid–liquid transition in water
- The Structure and Properties of Water
- An ab initio SCF calculation of the dipole-moment derivatives and infrared-absorption intensities of the water-dimer molecule
- Spectroscopic determination of the water pair potential.
- Convergence of Monte Carlo simulations of liquid water in the NPT ensemble
- Water: Anomalous compressibilities to 1.9 kbar and correlation with supercooling limits
- Comparison of simple potential functions for simulating liquid water
- A molecular dynamics simulation of a water model with intramolecular degrees of freedom
- New International Skeleton Tables for the Thermodynamic Properties of Ordinary Water Substance
- Comparison of Density Functional and MP2 Calculations on the Water Monomer and Dimer
- Effective potentials for liquid water using polarizable and nonpolarizable models
- X‐ray scattering in liquid water at pressures of up to 7.7 kbar: Test of a fluctuation model
- Improved simulation of liquid water by molecular dynamics
- A Monte Carlo study of structural and thermodynamic properties of water: dependence on the system size and on the boundary conditions
- A polarizable model for water using distributed charge sites
- Structure and dynamics of high‐pressure TIP4P water
Cited by
- Molecular simulations of conformational transitions in biomolecules using a novel computational tool
- Towards an accurate theoretical description of surface processes
- Theoretical Approaches to the Characterization of Water, Aqueous Interfaces, and Improved Sampling of Protein Conformational Changes
- Computational and experimental studies of protein kinase-inhibitor interactions
- On the structural and transport properties of the soft sticky dipole and related single-point water models.
- Molecular modeling of organic and biomolecular systems using BOSS and MCPRO
- The melting point of ice Ih for common water models calculated from direct coexistence of the solid-liquid interface.
- Density, distribution, and orientation of water molecules inside and outside carbon nanotubes.
- Jump reorientation of water molecules confined in narrow carbon nanotubes.
- Hydration of diazoles in water solution: pyrazole. A theoretical and X-ray diffraction study.
- Adsorption of hydroxyacetone on pure ice surfaces.
- Kinetically forbidden transformations of water molecular assemblies in hydrophobic micropores.
- Water structure-forming capabilities are temperature shifted for different models.
- Foraging on the potential energy surface: a swarm intelligence-based optimizer for molecular geometry.
- Porous aromatic frameworks impregnated with fullerenes for enhanced methanol/water separation.
- Existence of a liquid-liquid phase transition in methanol.
- Signature properties of water: Their molecular electronic origins
- Direct Mixing of Atomistic Solutes and Coarse-Grained Water.
- Conformational Studies of Methyl β-d-Arabinofuranoside Using the AMBER/GLYCAM Approach.
- Properties and 3D Structure of Liquid Water: A Perspective from a High-Rank Multipolar Electrostatic Potential.
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