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Physical Review Letters|December 19, 2025
Twin Polaritons: Classical versus Quantum Features in Polaritonic SpectraIrén Simkó, Norah M Hoffmann
The Journal of Physical Chemistry. A|September 16, 2024
Intermolecular Bending States and Tunneling Splittings of Water Trimer from Rigorous 9D Quantum Calculations: I. Methodology, Energy Levels, and Low-Frequency SpectrumPeter M Felker, Irén Simkó, Zlatko Bačić
Journal of Chemical Theory and Computation|May 31, 2019
Toward Automated Variational Computation of Rovibrational Resonances, Including a Case Study of the H<sub>2</sub> DimerIrén Simkó, Tamás Szidarovszky, Attila G Császár
Journal of Chemical Theory and Computation|December 19, 2022
Quantum-Chemical and Quantum-Graph Models of the Dynamical Structure of CH<sub>5</sub><sup></sup>Irén Simkó, Csaba Fábri, Attila G Császár
The Journal of Chemical Physics|January 15, 2025
H2O trimer: Rigorous 12D quantum calculations of intermolecular vibrational states, tunneling splittings, and low-frequency spectrumIrén Simkó, Peter M Felker, Zlatko Bačić
Journal of Chemical Theory and Computation|November 30, 2023
Unusual Dynamics and Vibrational Fingerprints of van der Waals Dimers Formed by Linear Molecules and Rare-Gas AtomsRoland Tóbiás, Irén Simkó, Attila G Császár
The Journal of Chemical Physics|April 22, 2024
HCl trimer: HCl-stretch excited intramolecular and intermolecular vibrational states from 12D fully coupled quantum calculations employing contracted intra- and inter-molecular basesIrén Simkó, Peter M Felker, Zlatko Bačić
The Journal of Chemical Physics|November 13, 2025
D2O trimer: Intermolecular vibration-tunneling states, low-frequency spectrum, and the effects of the three-body interactions from rigorous 12D quantum calculationsIrén Simkó, Peter M Felker, Zlatko Bačić
The Journal of Chemical Physics|July 15, 2025
Intermolecular bending states and tunneling splittings of water trimer from rigorous 9D quantum calculations. II. Characterization of the statesPeter M Felker, Irén Simkó, Zlatko Bačić
Scientific Reports|May 18, 2022
Achieving high molecular alignment and orientation for CH[Formula: see text]F through manipulation of rotational states with varying optical and THz laser pulse parametersKalyani Chordiya, Irén Simkó, Tamás Szidarovszky, et al.
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