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Home of MRSF-TDDFT

GFP protein ribbons with the CRO A66 chromophore at its original position; PDB 1EMA
Separate enlarged face-on view of the same 22-atom GFP chromophore in ball-and-stick representation

GFP chromophoreEnlarged view

OpenQPThe start of next-generation quantum theories.

A periodic water box with a central QM water molecule, from the OpenQP multiscale dynamics study
Periodic QM/MM · molecular panel from Mazaherifar et al., Faraday Discussions (2026).

Molecules in their environment

Quantum chemistry in the real world.

From a molecule to its surroundings. Mohsen Mazaherifar and collaborators connect OpenQP with periodic QM/MM and nonadiabatic dynamics to study molecular behavior in condensed environments.

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Two stacked polyene molecules and an orbital diagram showing local excitation, charge transfer and a singlet-coupled triplet pair
Singlet-fission dimer · author scheme accompanying the QMRSF-DK research. ChemRxiv (2026).

Strong correlation · singlet fission

One excitation.
Two interacting molecules.

Singlet fission connects a molecular excitation to a pair of triplet states. Our QMRSF-DK research examines the electronic states of interacting polyenes and the strong correlation needed to describe them.

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Conical-intersection surfaces connected by analytic derivative coupling to the motion of a uracil molecule
Analytic derivative couplings · author graphical abstract. ChemRxiv (2026).

Theory and molecular motion

Following molecules through an electronic transition.

Analytic derivative couplings describe how electronic states interact as nuclei move. Our MRSF-TDDFT study connects these quantities with conical intersections and the photorelaxation of uracil.

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