3D sub-nanometer analysis of glucose in an aqueous solution by cryo-atom probe tomography. Scientific Reports, (11):11607, Springer Nature, 2021. [PUMA: ubs_20003 dfg ubs_20016 oafonds ubs_40053 ubs_40065 ubs_40263 ubs_30032 unibibliografie ubs_10003 oa f2021 ubs_30148 ubs_30039 mult ubs_10011]
A combined computational and experimental study on the vibrational structure of ethynyl isothiocyanate, HCCNCS, a molecule with a Champagne bottle potential. Journal of molecular spectroscopy, (386)April:111626, Academic Press, 2022. [PUMA: unibibliografie ubs_10003 ubs_20003 ubs_30039 wos ubs_40066]
A combined first- and second-order optimization method for improving convergence of Hartree–Fock and Kohn–Sham calculations. The journal of chemical physics, (156)21:214111, American Institute of Physics, 2022. [PUMA: unibibliografie ubs_10003 ubs_20003 ubs_30039 wos]
A cryogenic ice setup to simulate carbon atom reactions in interstellar ices. Review of Scientific Instruments, (91)5American Institute of Physics, 2020. [PUMA: unibibliografie ubs_10003 ubs_20003 ubs_30039 wos ubs_40065]
A density-fitting implementation of the density-based basis-set correction method. Journal of computational chemistry, (45)15:1247-1253, Wiley-VCH, 2024. [PUMA: unibibliografie ubs_10003 oa ubs_20003 ubs_30039 wos ubs_40066]
A dynamical model for the generation of H-2 in microhydrated Al clusters. International Journal of Hydrogen Energy, (43)52:23285-23298, Elsevier, 2018. [PUMA: unibibliografie ubs_10003 ubs_20003 ubs_30039 wos ubs_40065]
A general ansatz for constructing quasi-diabatic states in electronically excited aggregated systems. Journal of chemical physics, (143)8:084106, AIP, 2015. [PUMA: unibibliografie ubs_10003 ubs_20003 ubs_30039 wos]
A generalized hybrid scheme for multireference methods. The journal of chemical physics, (155)20:204106, American Institute of Physics, 2021. [PUMA: unibibliografie ubs_10003 ubs_20003 ubs_30039 wos ubs_40066]
A Model Hamiltonian Tuned Toward High Level Ab Initio Calculations to Describe the Character of Excitonic States in Perylenebisimide Aggregates. Journal of Computational Chemistry, (39)24:1979-1989, Wiley, 2018. [PUMA: unibibliografie ubs_10003 ubs_20003 ubs_30039 wos ubs_40066]
A new efficient method for the calculation of interior eigenpairs and its application to vibrational structure problems. The journal of chemical physics, (146)12:124101, AIP, 2017. [PUMA: unibibliografie ubs_10003 ubs_20003 ubs_30039 wos ubs_40066]
A New Method for Simulating Photoprocesses in Astrochemical Models. The astrophysical journal, (910)1:72, IOP Publishing, 2021. [PUMA: unibibliografie ubs_10003 ubs_20003 ubs_30039 wos]
A Non Expected Alternative Ni(0) Species in the Ni-Catalytic Aldehyde and Alcohol Arylation Reactions Facilitated by a 1,5-Diaza-3,7-diphosphacyclooctane Ligand. Chemistry - a European journal, Wiley-VCH, 2023. [PUMA: unibibliografie ubs_10003 oa ubs_20003 ubs_30039 wos ubs_40065]
A Practical and Robust Zwitterionic Cooperative Lewis Acid/Acetate/Benzimidazolium Catalyst for Direct 1,4-Additions. Angewandte Chemie, (62)13:e202217519, Wiley, 2023. [PUMA: ubs_20003 oafonds ubs_40056 ubs_40065 ubs_40450 f2023 unibibliografie ubs_10003 oa ubs_30034 hybrid transform ubs_30039 mult ubs_30030]
A Search for Light Hydrides in the Envelopes of Evolved Stars. The Astrophysical Journal, (901)1:22, IOP Publishing, 2020. [PUMA: unibibliografie ubs_10003 ubs_20003 ubs_30039 wos]
A sequential acid-base mechanism in the interstellar medium : The emergence of cis-formic acid in dark molecular clouds. Astronomy and astrophysics, (675):A109, EDP Sciences, 2023. [PUMA: unibibliografie ubs_10003 ubs_20003 ubs_30039 wos]
A Series of (MCu3II)-Cu-II Stars (M = Mn, Ni, Cu, Zn) Exhibiting Unusual Magnetic Properties. Inorganic chemistry, (54)1:117-131, American Chemical Society, 2015. [PUMA: unibibliografie ubs_10003 ubs_20003 ubs_30039 wos]
A sodium bis(perfluoropinacol) borate-based electrolyte for stable, high-performance room temperature sodium-sulfur batteries based on sulfurized poly(acrylonitrile). Electrochemistry Communications, (132):107137, Elsevier, 2021. [PUMA: ubs_20003 dfg oafonds ubs_40064 ubs_40065 unibibliografie ubs_10003 oa ubs_30034 ubs_30036 f2021 ubs_30039 mult]
A theoretical study of propynal under interstellar conditions and beyond, covering low-frequency infrared spectra, spectroscopic constants, and hot bands. Monthly notices of the Royal Astronomical Society, (520)3:3345-3354, Oxford University Press, 2023. [PUMA: unibibliografie ubs_10003 ubs_20003 ubs_30039 wos ubs_40066]
Ab initio calculation of rovibrational states for non-degenerate double-well potentials : cis-trans isomerization of HOPO. The Journal of Chemical Physics, (152)17:174306, AIP Publishing, 2020. [PUMA: unibibliografie ubs_10003 ubs_20003 ubs_30039 wos ubs_40066]
Account of Non-Condon Effects in Time-Independent Raman Wavefunction Theory : Calculation of the S1 <- S0 Vibronic Absorption Spectrum of Formaldehyde. The Journal of Chemical Physics, (152)11:114109, AIP Publishing, 2020. [PUMA: unibibliografie ubs_10003 ubs_20003 ubs_30039 wos ubs_40066]