Methodology

Computationally Driven Organic Chemistry: Advances and Limitations of Density Functional Theory
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Explicitly Correlated Double Hybrid DFT: A Comprehensive Analysis of Basis Set Convergence for the GMTKN55 Benchmark Suite
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Koopmans: an Open-Source Package for Accurately Predicting Spectral Properties
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A Frequency-Dependent Polarizable Force Field: ACKS2w
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Materials Design: Partner for Industrial Research
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DFT@Umicore – Benefits for Materials Development
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Density Functional Theory Forms the Basis of Virtual Development: the Design of Battery Materials
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Unlocking the Power of DFT Calculations for Complex Systems: From Solutions to OLED Devices
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Exact KS-DFT Diatomic Exchange Energy Contributions for Interacting Quantum Atoms Analysis
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Electronegativity Equalization: New Tools for an Old Problem
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