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ExoMol line lists – L: high-resolution line lists of H3+, H2D+, D2H+, and D3+
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2023
DOI:10.1093/mnras/stad050
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Quantum Dynamical Investigation of Dihydrogen–Hydride Exchange in a Transition-Metal Polyhydride Complex
The Journal of Physical Chemistry A,
2023
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Assigning quantum labels and improving accuracy for the ro-vibrational eigenstates of H3+ calculated using ScalIT
Frontiers in Physics,
2022
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Hitting the Trifecta: How to Simultaneously Push the Limits of Schrödinger Solution with Respect to System Size, Convergence Accuracy, and Number of Computed States
Journal of Chemical Theory and Computation,
2021
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Molecular Spectroscopy and Quantum Dynamics
2021
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On neglecting Coriolis and related couplings in first-principles rovibrational spectroscopy: Considerations of symmetry, accuracy, and simplicity. II. Case studies for H2O isotopologues, H3+, O3, and NH3
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,
2021
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Calculation of rovibrational eigenstates of H3+ using ScalIT
AIP Advances,
2021
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Efficient Quantum Mechanical Calculations of Mode-Specific Tunneling Splittings upon Fundamental Excitation in the Dimer of Formic Acid
The Journal of Physical Chemistry A,
2020
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On neglecting Coriolis and related couplings in first-principles rovibrational spectroscopy: considerations of symmetry, accuracy, and simplicity
Scientific Reports,
2020
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Double Proton Transfer in the Dimer of Formic Acid: An Efficient Quantum Mechanical Scheme
Frontiers in Chemistry,
2019
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Exact bound rovibrational spectra of the neon tetramer
The Journal of Chemical Physics,
2019
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Accurate rovibrational energies of ozone isotopologues up to J = 10 utilizing artificial neural networks
The Journal of Chemical Physics,
2018
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Theoretical methods for the rotation–vibration spectra of triatomic molecules: distributed Gaussian functions compared with hyperspherical coordinates
International Reviews in Physical Chemistry,
2018
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