Research Articles
DFT vs Coupled Cluster: Choosing the Right Quantum Chemistry Method for Drug Discovery
This article provides a comprehensive guide for computational chemists and drug development professionals on selecting between Density Functional Theory (DFT) and Coupled Cluster (CC) methods.
DFT Investigation of Photosystem II's Oxygen-Evolving Complex: Computational Insights into Water Oxidation and Biomedical Applications
This article provides a comprehensive overview of Density Functional Theory (DFT) applications for studying the Oxygen-Evolving Complex (OEC) in Photosystem II.
DFT Protocols for Accurate Adsorption Energies of Interstellar Molecules: A Guide for Astrochemistry and Drug Discovery
This article provides a comprehensive guide to Density Functional Theory (DFT) protocols specifically designed for calculating the adsorption energies of interstellar molecules on cosmic dust analogs.
DFT in Drug Discovery: Accurately Predicting Molecular Geometry for Better Therapeutics
This article provides a comprehensive guide to Density Functional Theory (DFT) for predicting molecular geometries, tailored for researchers, computational chemists, and drug development professionals.
DFT for Multireference Systems: A Practical Guide to Validation, Challenges, and Best Practices for Drug Discovery Researchers
This comprehensive guide addresses the critical challenge of applying Density Functional Theory (DFT) to multireference systems, a common yet problematic scenario in computational drug discovery and materials science.
DFT Molecular Dynamics Simulations: A Comprehensive Guide for Computational Chemistry and Drug Discovery
This article provides a detailed exploration of Density Functional Theory (DFT) based molecular dynamics (MD) simulations, tailored for researchers, scientists, and drug development professionals.
Decoding Metalloenzymes: A Complete Guide to DFT Methods for Bioinorganic Reaction Mechanisms in Drug Discovery
This comprehensive guide explores the application of Density Functional Theory (DFT) for modeling bioinorganic reaction mechanisms, crucial for understanding metalloenzymes in drug development.
Beyond LDA and GGA: A Comprehensive Guide to Advanced Kinetic Energy Functionals in Density Functional Theory
This article provides a thorough exploration of kinetic energy functionals within Density Functional Theory (DFT), tailored for researchers and computational chemists.
DFT in Photosystem II Modeling: Computational Insights into Oxygen Evolution and Bioinspired Catalyst Design
This article provides a comprehensive guide to applying Density Functional Theory (DFT) for modeling the Photosystem II (PSII) oxygen-evolving complex (OEC).
Beyond B3LYP: Benchmarking DFT Functionals for Accurate Catechol-Metal Binding Energies Against CCSD(T) Gold Standard
This article provides a comprehensive benchmark study for computational chemists and biomedical researchers, evaluating the accuracy of popular and modern Density Functional Theory (DFT) functionals in predicting the binding energies...