Research Articles
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.
Validating DFT with CCSD(T): A Quantum Chemistry Roadmap for Parkinson's Disease Drug Discovery
This article provides a comprehensive guide for computational researchers and medicinal chemists on employing coupled-cluster CCSD(T) theory to benchmark and validate Density Functional Theory (DFT) for modeling Parkinson's disease (PD)...
Beyond the Gold Standard: How CCSD(T) Reference Data Transforms DFT Validation in Drug Discovery
This article provides a comprehensive guide for computational researchers and medicinal chemists on leveraging high-accuracy CCSD(T) reference data for the rigorous validation and selection of Density Functional Theory (DFT) methods.
Mastering CCSD(T) CBS Calculations: A Complete Guide for Computational Chemistry and Drug Discovery
This comprehensive guide provides researchers and drug development professionals with a complete framework for performing accurate CCSD(T) complete basis set (CBS) limit calculations.
Benchmarking Group I Metal Binding Energies: A High-Accuracy CCSD(T) CBS Dataset for Drug Discovery and Materials Science
This article introduces a comprehensive CCSD(T) complete basis set (CBS) limit dataset for the precise validation of Group I metal (Li, Na, K, Rb, Cs) binding energies.
CCSD(T) vs MP2 for Molecular Geometries: Accuracy Benchmarks for Computational Chemistry & Drug Design
This article provides a comprehensive analysis of CCSD(T) and MP2 methods for predicting molecular geometries, crucial for computational chemistry and pharmaceutical research.
CCSD(T)/cc-pVQZ vs Experimental Molecular Structures: Accuracy Assessment for Pharmaceutical Research
This article comprehensively evaluates the performance of the high-level CCSD(T)/cc-pVQZ quantum chemical method in predicting molecular geometries against experimental benchmarks.