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Computational Chemistry

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Computational Chemistry

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Research Frontiers in Density Functional Theory Functionals

Design and benchmarking of new exchange-correlation functionals addressing charge-transfer, dispersion, and band gap problems.

Meta-GGA Landscapes Beyond Generalized Gradient Approximation
Range-Separation Physics in Long-Range Electron Correlation
Double-Hybrid Functionals at Chemical Accuracy Thresholds
Fractional Charge Transfer and Functional Response
Self-Interaction Correction in Excited State Manifolds
Orbital-Dependent Functionals for Strong Correlation Regimes
Dispersion Interactions Beyond Empirical Damping Schemes
Thermal Effects in Temperature-Dependent DFT Landscapes
Machine Learning Functional Design for Chemical Space
Discontinuity Corrections in Charge-Transfer Excitations

All Computational Chemistry PhD categories