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THE JOURNAL OF CHEMICAL PHYSICS
Rivista
Codice:
E090899
ISSN:
0021-9606
Dati Generali
Dati Generali
Pubblicazioni (41)
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Ordina Pubblicazioni:
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'Two step' model of molecular diffusion in silicalite
Articolo
A classical Molecular Dynamics study of recombination reactions in a microporous solid
Articolo
A coarse-grained method based on the analysis of short MD trajectories for the simulation of non-markovian dinamics of sorbates in microporous materials
Articolo
A network of discrete events for the representation and analysis of diffusion dynamics
Articolo
A parallelizable Block Cellular Automaton for the study of diffusion of binary mixtures containing CO2 in microporous materials
Articolo
A second-order Markov process for modeling diffusive motion through spatial discretization
Articolo
Ab initio based polarizable force field parametrization
Articolo
Application of the Wolf method for the evaluation of Coulombic interactions to complex condensed matter systems: aluminosilicates and water
Articolo
Bifurcation in spiral tip dynamics induced by natural convection in the Belousov-Zhabotinsky reaction
Articolo
Boundary based on exchange symmetry theory for multilevel simulations. I. Basic theory
Articolo
Chemical potential evaluation in NVT lattice-gas simulations
Articolo
Chemo-hydrodynamic pulsations in simple batch A + B → C systems
Articolo
Comment on "Does lattice vibration drive diffusion in zeolites?" [J. Chem. Phys. 114, 3776 (2001)]
Articolo
Diffusion and vibrational relaxation of a diatomic molecule in the pore network of a pure silica zeolite: a Molecular Dynamics study
Articolo
Diffusion coefficient of ionic solvation shell molecules
Articolo
Diffusion in Tight Confinement: a Lattice-Gas Cellular Automaton Approach. I. Structural Equilibrium Properties
Articolo
Diffusion in Tight Confinement: a Lattice-Gas Cellular Automaton Approach. II. Transport Properties
Articolo
Diffusion via space discretization method to study the concentration dependence of self-diffusivity under confinement
Articolo
Dynamical behavior of one-dimensional water molecule chains in zeolites: Nanosecond time-scale molecular dynamics simulations of bikitaite
Articolo
Effective Interactions in Multisite Cells for Adsorption in Microporous Materials
Articolo
Electric field dependent empirical potentials for molecules and crystals. A first application to flexible water molecule adsorbed in zeolites
Articolo
From thermodynamic cell models to partitioning cellular automata for diffusion in zeolites Part I. Structure of the algoritm
Articolo
From thermodynamic cell models to partitioning cellular automata for diffusion in zeolites. I. Structure of the algorithm
Articolo
From thermodynamic cell models to partitioning cellular automata for diffusion in zeolites. II. Static and dynamic properties
Articolo
From thermodynamic cell models to partitioning cellular automata for diffusion in zeolites. Part II. Static and dynamic properties
Articolo
Lattice-dynamical calculations on some rigid organic molecules
Articolo
Local free energies for the coarse-graining of adsorption phenomena: The interacting pair approximation
Articolo
Molecular Dynamics simulation of an activated transfer reaction in zeolites
Articolo
Monocarbon cationic cluster yields from N-2/CH4 mixtures embedded in He nanodroplets and their calculated binding energies
Articolo
On the coupling between molecular diffusion and solvation shell exchange
Articolo
On the performance of molecular polarization methods. I. Water and carbon tetrachloride close to a point charge
Articolo
On the performance of molecular polarization methods. II. Water and carbon tetrachloride close to a cation
Articolo
Reverse Mössbauer effect as a possible source of "hot" molecules absorbed in crystalline solids at low temperature
Articolo
Ruelle-Takens-Newhouse scenario in reaction-diffusion-convection system
Articolo
Shortcomings of the standard Lennard–Jones dispersion term in water models, studied with force matching.
Articolo
Spherulitic crystallization in binary thin films under solvent-vapor annealing. I: A sharp-interface theory
Articolo
The Polarizable Point Dipoles Method with Electrostatic Damping: Implementation on a Model System
Articolo
The central cell model: A mesoscopic hopping model for the study of the displacement autocorrelation function
Articolo
The interplay between dynamic heterogeneities and structure of bulk liquid water: A molecular dynamics simulation study
Articolo
Two- and N-step correlated models for the analysis of MD trajectories of linear molecules in silicalite
Articolo
Two- and N-step correlated models for the analysis of molecular dynamics trajectories of linear molecules in silicalite
Articolo
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