Research Articles
Modeling Catalysis in Solution: A Practical DFT Guide for Drug Discovery Researchers
This article provides a comprehensive guide for computational chemists and drug development professionals on incorporating solvation effects into Density Functional Theory (DFT) modeling of catalytic processes.
DFT-Guided Single-Atom Catalyst Design: A Computational Blueprint for Next-Generation Biomedical Applications
This article provides a comprehensive guide for researchers and drug development professionals on employing Density Functional Theory (DFT) for the rational design of single-atom catalysts (SACs).
Unveiling Surface Chemistry: A DFT Guide to Heterogeneous Catalytic Reaction Pathways for Drug Development
This article provides a comprehensive guide for researchers and drug development professionals on applying Density Functional Theory (DFT) to model and analyze reaction pathways in heterogeneous catalysis.
Mastering DFT Pseudopotentials for Transition Metal Catalyst Design: A Comprehensive Guide for Materials Scientists
This article provides a comprehensive guide for researchers and scientists on the theory, application, and validation of Density Functional Theory (DFT) pseudopotentials for modeling transition metal catalysts.
DFT Methods for d-Band Center Calculation in Catalysis: A Comprehensive Guide for Materials and Drug Discovery
This article provides a detailed guide on using Density Functional Theory (DFT) to calculate the d-band center, a pivotal descriptor in heterogeneous catalysis and electrocatalysis.
A Practical Guide to DFT k-point Sampling for Catalyst Surfaces: Accuracy, Optimization, and Best Practices for Computational Researchers
This comprehensive guide explores the critical role of k-point sampling in Density Functional Theory (DFT) simulations of heterogeneous catalyst surfaces.
Selecting the Right DFT Exchange-Correlation Functional for Catalysis: A Guide for Drug Development Researchers
This article provides a comprehensive guide for computational chemists and drug development professionals on selecting and applying Density Functional Theory (DFT) exchange-correlation (XC) functionals for catalytic system modeling.
Beyond Approximations: Quantifying DFT Errors to Predict Accurate Catalyst Properties for Biomedical Applications
This article provides a comprehensive guide for researchers and drug development professionals on the critical task of quantifying errors in Density Functional Theory (DFT) calculations for catalytic systems.
Mastering DFT Energy Cutoff Selection for Accurate Catalyst Surface Modeling: A Guide for Computational Researchers
This article provides a comprehensive guide for computational researchers on the critical process of selecting plane-wave basis set energy cutoffs for Density Functional Theory (DFT) simulations of catalyst surfaces.
Mastering DFT Energy Cutoff Convergence in Catalysis: A Comprehensive Guide for Reliable Computational Results
This article provides a comprehensive guide to DFT energy cutoff convergence specifically tailored for catalysis research.