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Ab initio properties and potential energy surface of the ground electronic state of BeHe⁺₂

Ab initio calculations of the electronic structure of the ground states of HBeHe⁺ and BeHe²₂⁺

Ab initio rovibrational spectra of BeH²₂⁺ BeHD²⁺ and BeD²₂⁺

Rovibrational spectra of LiH₂⁺, LiHD⁺ and LiD₂⁺ determined from FCI property surfaces

Ab initio electronic and rovibrational structure of MgH₂²⁺

Ab Initio investigation of the electronic structure and rovibrational spectroscopy of group-I and II metal hydrides and helides

Ab initio study of ground state MH₂, HMHe⁺ and MHe₂²⁺, M = Mg, Ca

Structural and energetic trends in Group-I and II hydrohelide cations

Trends in low-lying electronic states of XH₂ (X = Li, Na, K)

Ab initio rovibrational spectrum of the NaH₂⁺ ion-quadrupole complex

Ab initio vibrational spectrum of (²Σ⁺) He-MgH²⁺

Molecular dynamics simulation of the low-temperature partial oxidation of CH4

Trends in MH2n+ ion–quadrupole complexes (M = Li, Be, Na, Mg, K, Ca; n = 1, 2) using ab initio methods

Carbon coating precedes SWCNT nucleation on silicon nanoparticles: insights from QM/MD simulations

Nucleation of graphene precursors on transition metal surfaces: insights from theoretical simulations

Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra

Revealing the dual role of hydrogen for growth inhibition and defect healing in polycyclic aromatic hydrocarbon formation: QM/MD simulations

Stochastic structure determination for conformationally flexible heterogenous molecular clusters: application to ionic liquids

Temperature dependence of catalyst-free chirality-controlled single-walled carbon nanotube growth from organic templates

3-Dimensional atomic scale structure of the ionic liquid-graphite interface elucidated by AM-AFM and quantum chemical simulations.

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