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Computational Chemistry

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Computational Chemistry

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Research Frontiers in Coupled Cluster Theory Extensions

Novel formulations of coupled cluster methods with explicit correlation and non-iterative triples corrections for higher accuracy.

Non-Perturbative Correlation Beyond Single-Reference Domains
Multireference Coupled Cluster in Conical Intersection Dynamics
Equation-of-Motion Extensions for Exotic Electronic States
Linear Scaling Coupled Cluster for Macromolecular Systems
Relativistic Effects in Heavy-Element Coupled Cluster Methods
Coupled Cluster Response Theory for Nonlinear Optical Properties
Machine Learning Acceleration of Coupled Cluster Convergence
Coupled Cluster Treatment of Strongly Correlated Transition Metals
Quantum Embedding Strategies Within Coupled Cluster Frameworks
Real-Time Dynamics via Coupled Cluster Propagation Methods

All Computational Chemistry PhD categories