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Computational Chemistry

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Computational Chemistry

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Research Frontiers in Multireference Electronic Structure Methods

Development of CASSCF, MRCI, and perturbative multireference approaches for multiconfigurational ground and excited states.

Non-Adiabatic Dynamics in Conical Intersection Networks
Multireference Quantum Chemistry Beyond Configuration Interaction
Machine Learning Parameterization of Multiconfigurational Wavefunctions
Density Matrix Embedding for Correlated Active Spaces
Spin-State Crossovers in Transition Metal Catalysis
Multireference Effects in Quantum Computing Algorithms
Excited-State Aromaticity and Nonaromatic Ground States
Multireference Treatment of Charge-Transfer Excitations
Multiconfigurational Description of Bond-Breaking Pathways
Approximate Multireference Methods for Large Systems

All Computational Chemistry PhD categories