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Development of the trappe force field for ammonia
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/aic.690470719openalex-snapshot
Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen
inferredcites →https://doi.org/10.1016/0009-2614(84)80031-7openalex-snapshot
A simple intermolecular potential for liquid ammonia
inferredcites →https://doi.org/10.1016/j.molliq.2006.12.010openalex-snapshot
Molecular mechanisms underlying the thermodynamic properties of water
inferredcites →https://doi.org/10.1016/s0021-9673(02)00171-1openalex-snapshot
Temperature effects on the retention of n-alkanes and arenes in helium–squalane gas–liquid chromatography
inferredcites →https://doi.org/10.1021/cr60275a004openalex-snapshot
Critical constants of inorganic substances
inferredcites →https://doi.org/10.1021/ja00530a001openalex-snapshot
Structure and properties of liquid ammonia
inferredcites →https://doi.org/10.1021/ja984106uopenalex-snapshot
OPLS All-Atom Model for Amines: Resolution of the Amine Hydration Problem
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/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/jp802282popenalex-snapshot
Anisotropic United-Atoms (AUA) Potential for 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/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/jp990988nopenalex-snapshot
A New Intermolecular Potential Model for the n-Alkane Homologous Series
inferredcites →https://doi.org/10.1021/jp992459popenalex-snapshot
Adiabatic Nuclear and Electronic Sampling Monte Carlo Simulations in the Gibbs Ensemble: Application to Polarizable Force Fields for Water
inferredcites →https://doi.org/10.1021/jp993687mopenalex-snapshot
Development of Polarizable Water Force Fields for Phase Equilibrium Calculations
inferredcites →https://doi.org/10.1063/1.1537245openalex-snapshot
New optimization method for intermolecular potentials: Optimization of a new anisotropic united atoms potential for olefins: Prediction of equilibrium properties
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/10.1063/1.2953324openalex-snapshot
The importance of polarizability in the modeling of solubility: Quantifying the effect of solute polarizability on the solubility of small nonpolar solutes in popular models of water
inferredcites →https://doi.org/10.1063/1.434330openalex-snapshot
Liquid ammonia: Molecular correlation functions from x-ray diffraction
inferredcites →https://doi.org/10.1063/1.441228openalex-snapshot
Intermolecular potentials for ammonia based on SCF–MO calculations
inferredcites →https://doi.org/10.1063/1.463022openalex-snapshot
Simulation of phase equilibria for chain molecules
inferredcites →https://doi.org/10.1063/1.469016openalex-snapshot
Microscopic structure of low temperature liquid ammonia: A neutron diffraction experiment
inferredcites →https://doi.org/10.1063/1.476429openalex-snapshot
On the simulation of vapor–liquid equilibria for alkanes
inferredcites →https://doi.org/10.1063/1.479194openalex-snapshot
Simulation studies of liquid ammonia by classical ab initio , classical, and path-integral molecular dynamics
inferredcites →https://doi.org/10.1063/1.481116openalex-snapshot
Optimization of the anisotropic united atoms intermolecular potential for n-alkanes
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/10.1080/00268970410001668417openalex-snapshot
From realistic to simple models of associating fluids. II. Primitive models of ammonia, ethanol and models of water revisited
inferredcites →https://doi.org/10.1080/00268970410001705343openalex-snapshot
Thermodynamics of simple models of associating fluids: primitive models of ammonia, methanol, ethanol and water
inferredcites →https://doi.org/10.1080/00268970802112137openalex-snapshot
An optimised molecular model for ammonia
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/10.1080/00268979100100551openalex-snapshot
Primitive models of associated liquids
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/10.1080/002689798167511openalex-snapshot
Fluids of pseudo-hard bodies II. Reference models for water, methanol, and ammonia
inferredcites →https://doi.org/10.1080/00268979909482913openalex-snapshot
A simple effective pair potential for the molecular simulation of the thermodynamic properties of ammonia
inferredcites →https://doi.org/10.1088/0953-8984/19/41/415108openalex-snapshot
On the uniqueness of structure extracted from diffraction experiments on liquids and glasses
inferredcites →https://doi.org/10.1088/0953-8984/4/16/001openalex-snapshot
Direct simulation of phase equilibria of chain molecules
inferredcites →https://doi.org/10.1103/physrevb.21.3976openalex-snapshot
Critical exponents from field theory
inferredcites →https://doi.org/10.1252/jcej.6.10openalex-snapshot
CORRELATION OF VAPOR-LIQUID EQUILIBRIA FOR SYSTEMS CONTAINING A POLAR COMPONENT BY THE BWR EQUATION
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Synergizing the Pore Structure and Functionality of the Cau-10-Series Metal–Organic Framework Materials for Energy-Efficient Ammonia Separation
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The Search for Efficient and Stable Metal-Organic Frameworks for Photocatalysis: Atmospheric Fixation of Nitrogen
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Role of hydrogen bonding in the capture and storage of ammonia in zeolites
inferred← citeshttps://doi.org/10.1016/j.compchemeng.2020.107130openalex-snapshot
A comprehensive methodology to screen metal-organic frameworks towards sustainable photofixation of nitrogen
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Multiscale study on ammonia adsorption by Li-Doped COF-10
inferred← citeshttps://doi.org/10.1016/j.enconman.2018.08.060openalex-snapshot
Ammonia/ionic liquid based double-effect vapor absorption refrigeration cycles driven by waste heat for cooling in fishing vessels
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Thermodynamics and mass transfer at vapor-liquid interface of liquid ammonia: A molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.ijheatmasstransfer.2016.04.050openalex-snapshot
Solvent effects in the thermal decomposition reaction of ammonium carbamate: A computational molecular dynamics study of the relative solubilities of CO2 and NH3 in water, ethylene glycol, and their mixtures
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Predicting partial atomic charges in siliceous zeolites
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The effect of cations on the ammonia synthesis reaction under the confinement in FAU zeolites
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Data-driven discovery of novel metal organic frameworks with superior ammonia adsorption capacity
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Synergizing the pore structure and functionality of CAU-10-series metal-organic framework materials for energy-efficient ammonia separation
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Molecular simulations of supercritical fluid systems
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A Review of Ammonia (NH3) Adsorption in Porous Solids
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Ammonia Adsorption at High Temperature and Pressure Using Sodium Containing Aluminosilicates: Selectivity over Nitrogen and Multicycle Working Capacities
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Absorption Refrigeration Cycles with Ammonia–Ionic Liquid Working Pairs Studied by Molecular Simulation
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Molecular Simulations Probing the Adsorption and Diffusion of Ammonia, Nitrogen, Hydrogen, and Their Mixtures in Bulk MFI Zeolite and MFI Nanosheets at High Temperature and Pressure
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Assessing the Quality of Molecular Simulations for Vapor–Liquid Equilibria: An Analysis of the TraPPE Database
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Molecular Simulations of Vapor–Liquid Equilibrium of Isocyanates
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Ab Initio Molecular Dynamics Simulations of Amino Acids and Their Ammonia-Based Analogues in Ammonia
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Deep Learning-Assisted Elucidation of Structure-Performance Relationships in MOF-NH 3 Adsorption Refrigeration Working Pairs
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Nonwetting/Prewetting/Wetting Transition of Ammonia on Graphite
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