Research Articles
Beyond the Gap: A Critical Guide to DFT Band Structure Accuracy for Biomedical Material Discovery
This article provides a comprehensive, current evaluation of Density Functional Theory (DFT) band gap accuracy, tailored for researchers and professionals in biomedical and drug development.
CrystalMath Topology: Predicting Molecular Crystal Structures for Drug Discovery and Material Science
This article provides a comprehensive guide to CrystalMath, a topological framework for predicting molecular crystal structures.
SCF Algorithm Convergence: Rate Analysis, Optimization, and Applications in Drug Discovery
This article provides a comprehensive analysis of the convergence rates for different Self-Consistent Field (SCF) algorithms, critical for computational chemistry in drug development.
SAD vs Core Hamiltonian: Choosing the Optimal Initial Guess for Quantum Chemistry Calculations in Drug Discovery
This article provides a comprehensive comparison of two fundamental initial guess methods in quantum chemistry calculations: the Superposition of Atomic Densities (SAD) and the Core Hamiltonian (HCore) approximation.
Car-Parrinello Molecular Dynamics: A Guide for Drug Discovery Researchers to Simulate Quantum Electron Dynamics
This article provides a comprehensive guide to Car-Parrinello Molecular Dynamics (CPMD) for biomedical researchers.
CTMQC vs. Surface Hopping: A Comprehensive Comparison for Nonadiabatic Dynamics in Biomedical Research
This article provides a detailed comparative analysis of the Curvature-Driven Trajectory Molecular Dynamics with Quantum Transitions (CTMQC) method against established surface hopping approaches for simulating nonadiabatic processes.
CP2K Restart from Optimized Geometry: A Complete Guide for Computational Chemistry and Drug Discovery
This article provides a comprehensive guide on restarting CP2K simulations from optimized geometries, a critical workflow for researchers in computational chemistry and drug development.
BSE Calculations in CP2K: A Complete Tutorial for Biomolecular Spectra and Drug Discovery
This comprehensive guide provides researchers, scientists, and drug development professionals with a detailed tutorial on setting up and running Bethe-Salpeter Equation (BSE) calculations in CP2K.
CHEMOTON Guide: Automating Reaction Exploration for Faster Drug Discovery
This article provides a comprehensive guide to CHEMOTON, a powerful software for automated reaction exploration.
CCSD(T) vs DFT: The Ultimate Guide to Accuracy for Noncovalent Interactions in Drug Discovery
This comprehensive guide analyzes the critical choice between CCSD(T), the 'gold standard' of quantum chemistry, and Density Functional Theory (DFT) for modeling noncovalent interactions (NCIs) in biomedical research.