Kinetic Monte Carlo (kmc) Simulations - Catalysis

Relevant Publications

Multiscale Investigation of the Mechanism and Selectivity of CO Hydrogenation over Rh(111).

Issue Release: 2024

Design and screening of bimetallic catalysts for nitric oxide reduction by CO: a study of kinetic Monte Carlo simulation based on first-principles calculations.

Issue Release: 2024

A comparative study on the linear scaling relations for the diffusion of S-vacancies on MoS and WS.

Issue Release: 2024

Reverse Engineering of Radical Polymerizations by Multi-Objective Optimization.

Issue Release: 2024

Diffusion-Limited Kinetics in Reactive Systems.

Issue Release: 2024

Colloidal model for nucleation and aggregation in one dimension: Accessing the interaction parameters.

Issue Release: 2024

Comparative simulations of methanol steam reforming on PdZn alloy using kinetic Monte Carlo and mean-field microkinetic model.

Issue Release: 2024

Comprehensive Density Functional and Kinetic Monte Carlo Study of CO Hydrogenation on a Well-Defined Ni/CeO Model Catalyst: Role of Eley-Rideal Reactions.

Issue Release: 2024

Kinetic Monte Carlo simulations on electroforming in nanomanipulated conductive bridge random access memory devices.

Issue Release: 2024

Accessing the electronic structure of liquid crystalline semiconductors with bottom-up electronic coarse-graining.

Issue Release: 2024

Generalized Model for Inhibitor-Modulated 2D Polymer Growth to Understand the Controlled Synthesis of Covalent Organic Frameworks.

Issue Release: 2024

Topological line defects in hexagonal SiC monolayer.

Issue Release: 2023

Modeling the Photoelectrochemical Evolution of Lead-Based, Mixed-Halide Perovskites Due to Photosegregation.

Issue Release: 2023

High temperature phases of borophene: borophene glass and liquid.

Issue Release: 2023

Computational Study on Filament Growth Dynamics in Microstructure-Controlled Storage Media of Resistive Switching Memories.

Issue Release: 2023

Exact distributed kinetic Monte Carlo simulations for on-lattice chemical kinetics: lessons learnt from medium- and large-scale benchmarks.

Issue Release: 2023

Nucleation-mediated reshaping of facetted metallic nanocrystals: Breakdown of the classical free energy picture.

Issue Release: 2023

Aggregation of amphiphilic nanocubes in equilibrium and under shear.

Issue Release: 2023

Modelling the quenching effect of chloroaluminum phthalocyanine and graphene oxide interactions: implications for phototherapeutic applications.

Issue Release: 2023

Assessing the Impact of Adlayer Description Fidelity on Theoretical Predictions of Coking on Ni(111) at Steam Reforming Conditions.

Issue Release: 2023

How Does Catalysis Help in Reducing Greenhouse Gases?

How are Auger Electrons Relevant to Catalysis?

What is Unique Identification in Catalysis?

How Do Impact Forces Influence Reaction Kinetics?

What Are Some Challenges in Using COMSOL Multiphysics for Catalysis?

What are the Long-Term Implications of Unaddressed Financial Losses?

How Does Compartmentalization Enhance Catalytic Efficiency?

What is Plant Phytase?

What are Future Directions in Redox Catalysis?

Why is Symmetry Important in Catalysis?

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