Replication data of Buchmeiser group for: "Stereoselective Ring Expansion Metathesis Polymerization with Cationic Molybdenum Alkylidyne N-Heterocyclic Carbene Complexes". 2024. [PUMA: ubs_20003 ubs_20023 ubs_40066 ubs_40064 ubs_40065 unibibliografie ubs_10003 ubs_30034 ubs_30036 ubs_10018 ubs_30203 ubs_30039 mult darus]
Positioning of grid points for spanning potential energy surfaces : How much effort is really needed?. The journal of chemical physics, (158)14:144118, American Institute of Physics, 2023. [PUMA: unibibliografie ubs_10003 ubs_20003 ubs_30039 wos mult ubs_40066 ubs_40065]
Transfer learning for chemically accurate interatomic neural network potentials. Physical chemistry, chemical physics, (25)7:5383-5396, Royal Society of Chemistry, 2023. [PUMA: ubs_20013 unibibliografie ubs_10003 ubs_20003 ubs_10008 ubs_30126 ubs_30039 wos mult ubs_40066 ubs_40065]
Chasing Polycyclic Natural Products : 5/6/5- or 5/6/6-Carbotricyclic Scaffold Construction via Stereodivergent Diels-Alder Reaction of Chiral Hydrindanes and Their Boron Complexes. European journal of organic chemistry, (2022)26:e202101416, Wiley-VCH, 2022. [PUMA: ubs_20003 ubs_40058 ubs_40055 ubs_40066 ubs_40331 unibibliografie ubs_10003 oa ubs_30034 ubs_30038 ubs_30039 wos mult]
Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments. Journal of chemical theory and computation, (18)1:1-12, American Chemical Society, 2021. [PUMA: unibibliografie ubs_10003 ubs_20003 ubs_20014 ubs_10008 ubs_30136 ubs_40216 ubs_30039 wos mult ubs_40066 ubs_40065]
Limitations of perturbative coupled-cluster approximations for highly accurate investigations of Rb2+. The journal of chemical physics, (155)12:124101, American Institute of Physics, 2021. [PUMA: unibibliografie ubs_10003 ubs_20003 ubs_20018 ubs_30039 wos mult ubs_40066 ubs_10021 ubs_30163]
Rydberg excitons in electric and magnetic fields obtained with the complex-coordinate-rotation method. Journal of Physics. B, Atomic Molecular and Optical Physics, (53)5:054004, IOP Publishing, 2020. [PUMA: unibibliografie ubs_10003 ubs_30132 ubs_20003 ubs_20014 ubs_10008 ubs_30039 ubs_40332 wos mult ubs_40066 ubs_10020]
Green Exciton Series in Cuprous Oxide. Physical Review. B, (101)7:075208, American Physical Society, 2020. [PUMA: unibibliografie ubs_10003 ubs_30132 ubs_20003 ubs_20014 ubs_10008 ubs_30039 ubs_40332 wos mult ubs_40066]
The Molpro Quantum Chemistry Package. The Journal of Chemical Physics, (152)14:144107, AIP Publishing, 2020. [PUMA: unibibliografie ubs_10003 ubs_20003 ubs_30039 wos mult ubs_40066]
Neural Network Approach for the Dynamics on the Normally Hyperbolic Invariant Manifold of Periodically Driven Systems. Physical Review. E, (101)2:022219, American Physical Society, 2020. [PUMA: unibibliografie ubs_10003 ubs_30132 ubs_20003 ubs_20014 ubs_10008 ubs_30039 ubs_40332 wos mult ubs_40066]
Vibrational Analysis of Methyl Cation-Rare Gas Atom Complexes : CH+3—Rg (Rg = He, Ne, Ar, Kr). The Journal of Chemical Physics, (150)8:084306, AIP, 2019. [PUMA: unibibliografie ubs_10003 ubs_20003 ubs_30039 wos mult ubs_40066 ubs_40065]
Ni(NHC) Catalyzed Rearrangement of 1-Acyl-2-vinylcyclopropanes : Tackling a Mechanistic Puzzle by Combined Experimental and Computational Studies. European Journal of Organic Chemistry, (2019)36:6285-6295, Wiley-VCH Verl., 2019. [PUMA: unibibliografie ubs_10003 oa ubs_20003 ubs_30034 ubs_30039 ubs_40058 wos mult ubs_40066]
Invariant Manifolds and Rate Constants in Driven Chemical Reactions. The Journal of Physical Chemistry, (123)9:2070-2086, ACS Publications, 2019. [PUMA: unibibliografie ubs_10003 ubs_30132 ubs_20003 ubs_20014 ubs_10008 ubs_30039 ubs_40332 wos mult ubs_40066]
The Quasi-Binary Acetonitriletriide Sr3C2N2. Angewandte Chemie, (59)1:339-342, Wiley-VCH, 2019. [PUMA: unibibliografie ubs_10003 oa ubs_20003 ubs_30039 ubs_40047 wos mult ubs_40066 ubs_30030]
Toward fast and accurate ab initio calculation of magnetic exchange in polynuclear lanthanide complexes. Physical Chemistry, Chemical Physics, (21)19:9769-9778, RSC Publ., 2019. [PUMA: unibibliografie ubs_10003 ubs_20003 ubs_30035 ubs_30039 ubs_40059 wos mult ubs_40066]
Crystal Field Splittings in Lanthanide Complexes: Inclusion of Correlation Effects beyond Second Order Perturbation Theory. Journal of chemical theory and computation, (14)8:3998-4009, American Chemical Society, 2018. [PUMA: unibibliografie ubs_10003 ubs_20003 ubs_30035 ubs_30039 ubs_40059 wos mult ubs_40066]
Exchange coupling and single molecule magnetism in redox-active tetraoxolene-bridged dilanthanide complexes. Chemical Science, (9)5:1221-1230, RSC, 2018. [PUMA: unibibliografie ubs_10003 oa ubs_20003 ubs_30034 ubs_30039 ubs_40048 wos mult ubs_40066 ubs_30030]
Potential energy surface interpolation with neural networks for instanton rate calculations. Journal of chemical physics, (148)9:094106, American Institute of Physics, 2018. [PUMA: unibibliografie ubs_10003 ubs_20003 ubs_30039 wos mult ubs_40066 ubs_40065]
Using mixed many-body particle states to generate exact PT-symmetry in a time-dependent four-well system. Journal of Physics. A : Mathematical and Theoretical, (51)31:315303, IOP Publishing, 2018. [PUMA: ubs_30131 unibibliografie ubs_10003 ubs_30132 ubs_20003 ubs_20014 ubs_10008 ubs_30039 ubs_40332 wos mult ubs_40066]
Thermotropic MIDA Boronates as a Case Study for the Role of Dipolar Interactions in Liquid Crystalline Self-Assembly. Chemistry - a European journal, (23)17:4149-4159, Wiley-VCH, 2017. [PUMA: unibibliografie ubs_10003 ubs_20003 ubs_30034 ubs_30035 ubs_30039 ubs_40058 wos mult ubs_40066]