Welcome to the Molecular Quantum Dynamics Lab (MolQuantDyn Lab) at Haverford College. Our research group is dedicated to understanding the fundamental behaviors of molecules at the quantum mechanical level. We develop and use advanced theoretical and computational models and methods to explore the intricate dance of atoms during chemical reactions and the absorption of light, processes that are central to fields ranging from atmospheric science to astrophysics. As seen in our publications, our recent research delved into several key areas: photodissociation dynamics, inelastic scattering and energy transfer, spectroscopy and potential energy surfaces. We invite you to explore our publications to learn more about our specific projects and contributions to the field.
News
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August 04, 2025
Collaborative paper on PH3 collision with H2 has been published in PCCP.
A collaborative work involving groups in Italy and Tunisia led by Ayda Badri on the state-to-state collisional rates in the scattering of PH3 with H2 using the close-coupling method has been published in Physical Chemistry Chemical Physics.
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July 02, 2025
Hervé's paper on PO+-H2 has been published in JPCA.
Our work in collaboration with Francois Lique group on the calculations of the low lying rovibrational states of PO+-H2 using the MCTDH and the close-coupling method has been published in the Journal of Physical Chemistry A. Congratulations to Hervé on the second paper of his PhD thesis!
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May 07, 2024
The members of the QDRG gave research talks on their PhD projects at the EAIFR PhD Seminar Series.
Sosthene, Hervé and Wala presented their research at the EAIFR PhD Seminar Series. Sosthene’s work is entitled: “Development of a Potential Energy Surface for H2O on TiO2 Surface”. Herve’s work is entitled: “Rovibrational States Calculations of the Rigid Rotors H2O-HCN and H2O-H2O: Representation of the Potential Energy Surface and Some Results”. Wala’s work is entitled: “The magnetism of the hematite surface in O₂ adsorption”.
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November 02, 2023
Hervé's paper on H2O-HCN has been published in PCCP.
Our work in collaboration with Richard Dawes group, Yohann Scribano, Fabien Gatti and Marie-Lise Dubernet on the calculations of the low lying rovibrational states of H2O-HCN using the MCTDH method has been published in Physical Chemistry Chemical Physics. Congratulations to Hervé on his first paper and the first paper of his PhD thesis!
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September 14, 2023
Sosthene visited the group of Prof Fabien Gatti in Orsay, France.
Sosthene spent a 3 months internship at the Institut de Sciences Moleculaires d’Orsay (ISMO) of the Université Paris-Saclay in the team of Prof Fabien Gatti. At ISMO, Sosthene worked on improving his understanding of the MCTDH and applied it to various molecule-surface processes.
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July 13, 2023
Hervé attended the MCTDH Summer School 2023 taking place at the University of Heidelberg, Germany.
Hervé, participated to the MCTDH Summer School 2023 that took place from the 13th to the 17th of July 2023 in Heidelberg, Germany. At the school, the MCTDH method with new developments and applications were discussed.
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July 03, 2023
Hervé visited the group of Prof Fabien Gatti in Orsay, France.
Hervé spent a one month internship at the Institut de Sciences Moleculaires d’Orsay (ISMO) of the Université Paris-Saclay in the team of Prof Fabien Gatti. At ISMO, Hervé worked on improving his understanding of the MCTDH and applied it to various projects.
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June 29, 2023
New paper published in J. Phys. Chem. A
A continuation of our work in collaboration with Richard Dawes group and David Osborn on the calculations of the low lying potential energy and dipole surfaces, bound states and absoption spectrum of NO2 has been published in Journal of Physical Chemistry A. The work again made the front cover of the journal.
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The Molecular Quantum Dynamics Lab is a computational chemical physics lab of the Department of Physics and Astronomy at Haverford College. Its physical location is L114 in the KINSC Building.