Research Articles
Mastering SCF Iterations: From Quantum Foundations to Drug Discovery Applications
This comprehensive guide details the Self-Consistent Field (SCF) iteration process, a cornerstone of quantum chemistry computational methods.
Bethe-Salpeter Equation (BSE) Convergence Guide: K-Points, Bands, and Accurate Exciton Predictions for Biomedical Materials
This guide provides a comprehensive framework for performing systematic Bethe-Salpeter Equation (BSE) convergence tests for k-point sampling and band selection.
Calculating BSE Optical Absorption Spectra: A Comprehensive Guide for Biomolecular and Drug Discovery Research
This article provides a detailed guide to Bethe-Salpeter Equation (BSE) calculations for optical absorption spectra, targeting researchers and professionals in computational chemistry and drug development.
BSE Forces Calculation with Hellmann-Feynman Theorem: Advanced Applications in Biomolecular Simulation and Drug Design
This article provides a comprehensive guide for researchers and drug development professionals on calculating Born-Oppenheimer (BSE) forces in biomolecular systems using the Hellmann-Feynman (HF) theorem.
Unlocking Quantum Biology: The BSE Excitation Wave Function Formalism in Drug Discovery and Biomedical Research
This article provides a comprehensive guide to the Bethe-Salpeter Equation (BSE) excitation wave function formalism for researchers and drug development professionals.
BSE Tamm-Dancoff vs. Full BSE: Accuracy Benchmarks for Excited States in Biomolecular & Drug Discovery
This article provides a comprehensive analysis of the Bethe-Salpeter Equation (BSE) within the Tamm-Dancoff approximation (TDA) versus the full BSE framework.
B3LYP vs PBE0: A Comprehensive Performance Benchmark for Thermochemistry in Computational Drug Discovery
This article provides a detailed, comparative analysis of the B3LYP and PBE0 hybrid density functionals for calculating thermochemical properties, a cornerstone of computational chemistry in drug development.
B3LYP Performance Assessment: A Critical Review for Modern Computational Chemistry in Drug Discovery
This comprehensive article provides a targeted assessment of the B3LYP density functional theory (DFT) method for researchers, scientists, and drug development professionals.
AlphaFold2 to AlphaFold3: A Comprehensive Guide to AI-Powered Protein Structure Prediction for Research & Drug Discovery
This article provides a detailed technical overview of DeepMind's AlphaFold2 and AlphaFold3 for researchers, scientists, and drug development professionals.
ADIIS vs EDIIS in Quantum Chemistry: A Complete Guide to Convergence Acceleration for Drug Discovery
This article provides a comprehensive, expert-level comparison of ADIIS and EDIIS convergence acceleration algorithms for Self-Consistent Field (SCF) calculations.