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Molecular QCA embedding in microporous materials

Physical chemistry chemical physics : PCCP, 2019-04, Vol.21 (15), p.7879-7884

2019

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Spatial Coarse-Graining of Methane Adsorption in Graphene Materials

Journal of physical chemistry. C, 2019-08, Vol.123 (30), p.18355-18363

2019

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Quasiequilibrium multistate cellular automata

Physical review. E, 2022-01, Vol.105 (1), Article 014116

2022

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Scaling-Up Simulations of Diffusion in Microporous Materials

Journal of chemical theory and computation, 2019-12, Vol.15 (12), p.6931-6943

2019

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Local free energies for the coarse-graining of adsorption phenomena: The interacting pair approximation

The Journal of chemical physics, 2018-05, Vol.148 (19), p.194108-194108

2018

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Atomistic Simulation Studies on the Dynamics and Thermodynamics of Nonpolar Molecules within the Zeolite Imidazolate Framework-8

The journal of physical chemistry. B, 2010-02, Vol.114 (7), p.2493-2503

2010

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Improving the acceptance in Monte Carlo simulations: Sampling through intermediate states

Journal of computational physics, 2015-08, Vol.295, p.556-568

2015

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Coarse-Graining of Adsorption in Microporous Materials: Relation between Occupancy Distributions and Local Partition Functions

Journal of physical chemistry. C, 2014-12, Vol.118 (49), p.28711-28719

2014

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A Grand-Canonical Monte Carlo Study of the Adsorption Properties of Argon Confined in ZIF-8: Local Thermodynamic Modeling

Journal of physical chemistry. C, 2013-01, Vol.117 (1), p.349-357

2013

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A network of discrete events for the representation and analysis of diffusion dynamics

The Journal of chemical physics, 2015-11, Vol.143 (18), p.184115-184115

2015

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A coarse-grained method based on the analysis of short molecular dynamics trajectories for the simulation of non-Markovian dynamics of molecules adsorbed in microporous materials

The Journal of chemical physics, 2014-08, Vol.141 (7), p.074109-074109

2014

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From thermodynamic cell models to partitioning cellular automata for diffusion in zeolites. I. Structure of the algorithm

The Journal of chemical physics, 2009-12, Vol.131 (23), p.234703-234703

2009

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A parallelizable block cellular automaton for the study of diffusion of binary mixtures containing CO2 in microporous materials

The Journal of chemical physics, 2011-09, Vol.135 (12), p.124110-124110

2011

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From thermodynamic cell models to partitioning cellular automata for diffusion in zeolites. II. Static and dynamic properties

The Journal of chemical physics, 2009-12, Vol.131 (23), p.234704-234704

2009

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Introducing a Cellular Automaton as an Empirical Model to Study Static and Dynamic Properties of Molecules Adsorbed in Zeolites

The journal of physical chemistry. B, 2008-10, Vol.112 (39), p.12444-12452

2008

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Effective interactions in multisite cells for adsorption in microporous materials

The Journal of chemical physics, 2009-04, Vol.130 (16), p.164701-164701

2009

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Diffusion in tight confinement: A lattice-gas cellular automaton approach. I. Structural equilibrium properties

The Journal of chemical physics, 2007-05, Vol.126 (19), p.194709-194709-13

2007

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Diffusion in tight confinement: A lattice-gas cellular automaton approach. II. Transport properties

The Journal of chemical physics, 2007-05, Vol.126 (19), p.194710-194710-8

2007

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Combining off-lattice Monte Carlo and cellular automata for the simulation of hard-sphere systems

Physical review. E, Statistical, nonlinear, and soft matter physics, 2014-08, Vol.90 (2), p.023307-023307, Article 023307

2014

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Thermodynamics of the one-dimensional parallel Kawasaki model: exact solution and mean-field approximations

Physical review. E, Statistical, nonlinear, and soft matter physics, 2014-08, Vol.90 (2), p.022118-022118, Article 022118

2014

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Conciliating synchronicity with spatial discretization, exclusion, interactions, and detailed balance

Physical review. E, Statistical, nonlinear, and soft matter physics, 2013-12, Vol.88 (6), p.062114-062114, Article 062114

2013

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Synchronous equilibrium model for the diffusion of mutually exclusive particles in a heterogeneous lattice of adsorption sites

Physical review. E, Statistical, nonlinear, and soft matter physics, 2013-06, Vol.87 (6), p.063306-063306, Article 063306

2013

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Modelling diffusion in zeolites with cellular automata

Studies in Surface Science and Catalysis, 2008, Vol.174, p.701-704

2008

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Speeding up simulation of diffusion in zeolites by a parallel synchronous kinetic Monte Carlo algorithm

Physical review. E, Statistical, nonlinear, and soft matter physics, 2011-05, Vol.83 (5 Pt 2), p.056705-056705, Article 056705

2011

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From thermodynamic cell models to partitioning cellular automatafor diffusion in zeolites. I. Structure of the algorithm

The Journal of chemical physics, 2009-12, Vol.131 (23), p.234703-234703-15

2009

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Molecular QCA embedding in microporous materials

Spatial Coarse-Graining of Methane Adsorption in Graphene Materials

Quasiequilibrium multistate cellular automata

Scaling-Up Simulations of Diffusion in Microporous Materials

Local free energies for the coarse-graining of adsorption phenomena: The interacting pair approximation

Atomistic Simulation Studies on the Dynamics and Thermodynamics of Nonpolar Molecules within the Zeolite Imidazolate Framework-8

Improving the acceptance in Monte Carlo simulations: Sampling through intermediate states

Coarse-Graining of Adsorption in Microporous Materials: Relation between Occupancy Distributions and Local Partition Functions

A Grand-Canonical Monte Carlo Study of the Adsorption Properties of Argon Confined in ZIF-8: Local Thermodynamic Modeling

A network of discrete events for the representation and analysis of diffusion dynamics

A coarse-grained method based on the analysis of short molecular dynamics trajectories for the simulation of non-Markovian dynamics of molecules adsorbed in microporous materials

From thermodynamic cell models to partitioning cellular automata for diffusion in zeolites. I. Structure of the algorithm

A parallelizable block cellular automaton for the study of diffusion of binary mixtures containing CO2 in microporous materials

From thermodynamic cell models to partitioning cellular automata for diffusion in zeolites. II. Static and dynamic properties

Introducing a Cellular Automaton as an Empirical Model to Study Static and Dynamic Properties of Molecules Adsorbed in Zeolites

Effective interactions in multisite cells for adsorption in microporous materials

Diffusion in tight confinement: A lattice-gas cellular automaton approach. I. Structural equilibrium properties

Diffusion in tight confinement: A lattice-gas cellular automaton approach. II. Transport properties

Combining off-lattice Monte Carlo and cellular automata for the simulation of hard-sphere systems

Thermodynamics of the one-dimensional parallel Kawasaki model: exact solution and mean-field approximations

Conciliating synchronicity with spatial discretization, exclusion, interactions, and detailed balance

Synchronous equilibrium model for the diffusion of mutually exclusive particles in a heterogeneous lattice of adsorption sites

Modelling diffusion in zeolites with cellular automata

Speeding up simulation of diffusion in zeolites by a parallel synchronous kinetic Monte Carlo algorithm

From thermodynamic cell models to partitioning cellular automatafor diffusion in zeolites. I. Structure of the algorithm

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