Research Articles
X-ray Diffraction in Coordination Polymer Analysis: From Fundamentals to Advanced Structure Elucidation
This article provides a comprehensive overview of X-ray diffraction (XRD) techniques for determining coordination polymer structures, essential for researchers and drug development professionals.
Decoding Coordination Complex Electronic Properties: A Comprehensive Guide to DFT Applications in Drug Discovery and Materials Science
This article provides a comprehensive overview of the application of Density Functional Theory (DFT) for calculating and interpreting the electronic properties of coordination complexes, with a specific focus on biomedical...
SCF Convergence Criteria in Computational Chemistry: A Comprehensive Guide to Accuracy and Efficiency for Molecular Property Predictions
The selection of Self-Consistent Field (SCF) convergence criteria is a critical yet often overlooked factor that directly impacts the accuracy, reliability, and computational cost of quantum chemistry calculations for molecular...
Navigating Grid Sensitivity in DFT: A Practical Guide for Robust Convergence in Inorganic Complex and Drug Development
This article provides a comprehensive evaluation of grid sensitivity in Density Functional Theory (DFT) calculations, specifically targeting the convergence challenges encountered with inorganic complexes.
ADIIS vs DIIS for Transition Metal Complexes: A Robust Path to SCF Convergence in Biomedical Research
This article provides a comprehensive analysis of the performance of the Augmented Direct Inversion in the Iterative Subspace (ADIIS) method against the traditional DIIS for achieving self-consistent field (SCF) convergence...
Conquering SCF Convergence in Iron-Sulfur Clusters: From Electronic Structure Challenges to Robust Computational Solutions
This article provides a comprehensive guide for researchers and scientists tackling the notorious self-consistent field (SCF) convergence challenges in iron-sulfur clusters.
Optimizing Maximum Iteration Settings for Slow SCF Convergence in Inorganic Materials
This article provides a comprehensive guide for researchers and computational scientists tackling the challenge of slow Self-Consistent Field (SCF) convergence in complex inorganic systems.
Basis Set Linear Dependence and SCF Convergence: A Comprehensive Guide for Computational Chemistry
This article provides a thorough examination of how basis set linear dependence impacts Self-Consistent Field (SCF) convergence in computational chemistry calculations.
Why SCF Fails: Understanding and Solving Convergence Challenges in Transition Metal Complexes
Self-Consistent Field (SCF) convergence failures are a significant bottleneck in the quantum chemical modeling of transition metal complexes, critically impacting drug discovery and materials science.
Bridging Scales: A Comprehensive Framework for Benchmarking In Situ TEM Data with Molecular Dynamics Simulations
This article provides a detailed guide for researchers and scientists on the integrated use of in situ Transmission Electron Microscopy (TEM) and Molecular Dynamics (MD) simulations.