Replication data of Buchmeiser group for: "Stereoselective Ring Expansion Metathesis Polymerization with Cationic Molybdenum Alkylidyne N-Heterocyclic Carbene Complexes". 2024. [PUMA: darus mult ubs_10003 ubs_10018 ubs_20003 ubs_20023 ubs_30034 ubs_30036 ubs_30039 ubs_30203 ubs_40064 ubs_40065 ubs_40066 unibibliografie]
Band gap, Jahn-Teller deformation, octahedra rotationin transition metal perovskites LaTiO3. Journal of computational chemistry, (45)10:683-694, Wiley-VCH, 2023. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
Towards a phenomenological understanding of neural networks: data. Machine learning-science and technology, (4)3:035040, Institute of Physics, 2023. [PUMA: mult oa ubs_10003 ubs_10008 ubs_20003 ubs_20014 ubs_30039 ubs_30136 ubs_40065 ubs_40216 unibibliografie wos]
DFT studies on structural stability, vibrational and linear and nonlinear optical properties of low-dimensional zinc sulfide : from the 3D bulk to the 2D monolayer and the 1D zigzag single-walled nanotubes. Physica scripta, (98)12:125919, The Royal Swedish Academy of Sciences, 2023. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
Quantum chemical rovibrational analysis of aminoborane and its isotopologues. Journal of computational chemistry, (44)3:298-306, Wiley, 2022. [PUMA: sent ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie]
Accurate density functional theory prediction of low-dimensional yttrium nitride : From 2D hexagonal and square monolayers to 1D zizag single walled nanotubes. Spectrochimica acta part a-molecular and biomolecular spectroscopy, (304):123434, Elsevier, 2024. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue. Spectrochimica acta. A, Molecular and biomolecular spectroscopy, (302):123083, Elsevier, 2023. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
FP(μ-N)2S: A Sulfur-Pnictogen Four-Membered Ring with 6π Electrons. Chemistry - a European journal, (29)45:e202300251, Wiley-VCH, 2023. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
Gas-phase C60Hn+q (n = 0-4, q = 0,1) fullerenes and fulleranes : spectroscopic simulations shed light on cosmic molecular structures. Physical chemistry, chemical physics, (25)37:25746-25760, Royal Society of Chemistry, 2023. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40065 unibibliografie wos]
Thioformyl cyanide, HC(S)CN, revisited : accurate rovibrational simulations for a molecule observed in interstellar clouds. Molecular physics, e2262059, Taylor & Francis, 2023. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie 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: ubs_10003 ubs_20003 ubs_30039 unibibliografie wos]
Beryllium nitride (Be3N2) graphene like monolayer and zigzag single walled nanotubes : A DFT exploration of their structural and vibrational properties. The European physical journal. Plus, (138)7:631, Springer, 2023. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
Cooperative Lewis Acid-1,2,3-Triazolium-Aryloxide Catalysis : Pyrazolone Addition to Nitroolefins as Entry to Diaminoamides. Angewandte Chemie. International edition, (62)36:e202307317, Wiley-VCH, 2023. [PUMA: mult oa ubs_10003 ubs_20003 ubs_30030 ubs_30034 ubs_30039 ubs_40056 ubs_40065 ubs_40450 unibibliografie wos]
Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis. Chemistry - a European journal, (29)52:e202301818, Wiley, 2023. [PUMA: f2023 hybrid mult oa oafonds transform ubs_10003 ubs_20003 ubs_30034 ubs_30036 ubs_30039 ubs_40064 ubs_40065 unibibliografie]
Cooperative Lewis Acid-1,2,3-Triazolium-Aryloxide Catalysis: Pyrazolone Addition to Nitroolefins as Entry to Diaminoamides. Angewandte Chemie International Edition, (62)36:e202307317, Wiley, 2023. [PUMA: f2023 hybrid mult oa oafonds transform ubs_10003 ubs_20003 ubs_30030 ubs_30034 ubs_30039 ubs_40056 ubs_40065 ubs_40450 unibibliografie]
Kooperative Lewis-Säure-1,2,3-Triazolium-Aryloxid-Katalyse: Addition von Pyrazolonen an Nitroolefine als Zugang zu Diaminoamiden. Angewandte Chemie, (135)36:e202307317, Wiley, 2023. [PUMA: f2023 hybrid mult oa oafonds transform ubs_10003 ubs_20003 ubs_30030 ubs_30034 ubs_30039 ubs_40056 ubs_40065 ubs_40450 unibibliografie]
Performance of two complementary machine-learned potentials in modelling chemically complex systems. npj computational materials, (9)1:129, Nature Publishing Group, 2023. [PUMA: f2023 gold mult oa oafonds transform ubs_10003 ubs_20003 ubs_30032 ubs_30039 ubs_40065 ubs_40294 unibibliografie wos]
Accurate Calculation of Isomerization and Conformational Energies of Larger Molecules Using Explicitly Correlated Local Coupled Cluster Methods in Molpro and ORCA. Journal of chemical theory and computation, (19)20:7007-7030, American Chemical Society, 2023. [PUMA: ubs_10003 ubs_20003 ubs_30039 unibibliografie wos]
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: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
Floating in Space : How to Treat the Weak Interaction between CO Molecules in Interstellar Ices. ACS earth and space chemistry, (7)7:1423-1432, American Chemical Society, 2023. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40065 unibibliografie wos]