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: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
Toward a fully automated calculation of rovibrational infrared intensities for semi-rigid polyatomic molecules. The Journal of Chemical Physics, (152)24:244104, AIP Publishing, 2020. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
Hydrogen-Atom Tunneling in Metaphosphorous Acid. Chemistry : a European Journal, (26)37:8205-8209, Wiley, 2020. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
The Triplet Hydroxyl Radical Complex of Phosphorus Monoxide. Angewandte Chemie. International edition, (59)49:21949-21953, Wiley, 2020. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
Understanding the Uniqueness of 2p Elements in Periodic Tables. Chemistry - a European journal, (26)67:15558-15564, Wiley, 2020. [PUMA: oa ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
Towards photoassociation processes of ultracold rubidium trimers. Physical review. A, Atomic, molecular, and optical physics, (103)2:022820, American Physical Society, 2021. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
VCI Calculations Based on Canonical and Localized Normal Coordinates for Non-Abelian Molecules : Accurate Assignment of the Vibrational Overtones of Allene. The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, (125)4:990-998, ACS Publications, 2021. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
Incremental vibrational configuration interaction theory, iVCI : Implementation and benchmark calculations. The journal of chemical physics, (154)12:124114, AIP Publishing, 2021. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 wos unibibliografie]
Parity-violation effects in the vibrational spectra of CHFClBr and CDFClBr. Physical review. A, Atomic, molecular, and optical physics, (103)4:042819, American Institute of Physics, 2021. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
The simplest alkynyl thiocyanate HCCSCN and its isomers. Chemical communications, (57)27:3343-3346, Royal Society of Chemistry, 2021. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
Vibrational spectrum and photochemistry of phosphaketene HPCO. Physical chemistry, chemical physics, (23)35:19237-19243, Royal Society of Chemistry, 2021. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
Advances in vibrational configuration interaction theory : part 2: Fast screening of the correlation space. Journal of computational chemistry, (43)1:6-18, Wiley, 2022. [PUMA: oa ubs_10003 ubs_20003 ubs_30039 ubs_40066 wos unibibliografie]
Advances in vibrational configuration interaction theory : part 1: Efficient calculation of vibrational angular momentum terms. Journal of computational chemistry, (42)32:2321-2333, Wiley, 2021. [PUMA: oa ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
On the Accuracy of Mean-Field Spin-Orbit Operators for 3d Transition-Metal Systems. Journal of chemical theory and computation, (17)9:5530-5537, American Chemical Society, 2021. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
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: mult ubs_10003 ubs_10008 ubs_20003 ubs_20014 ubs_30039 ubs_30136 ubs_40065 ubs_40066 ubs_40216 unibibliografie wos]
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: mult ubs_10003 ubs_10021 ubs_20003 ubs_20018 ubs_30039 ubs_30163 ubs_40066 unibibliografie wos]
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: mult oa ubs_10003 ubs_20003 ubs_30034 ubs_30038 ubs_30039 ubs_40055 ubs_40058 ubs_40066 ubs_40331 unibibliografie wos]
A generalized hybrid scheme for multireference methods. The journal of chemical physics, (155)20:204106, American Institute of Physics, 2021. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
Adsorption Geometries and Electronic Properties of a Dipolar Phosphonate-Based Monolayer on the NiO Surface. The journal of physical chemistry. C, Nanomaterials and interfaces, (126)12:5793-5804, American Chemical Society, 2022. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
DIII-D research advancing the physics basis for optimizing the tokamak approach to fusion energy. Nuclear fusion, (62)4:042024, International Atomic Energy Agency, 2022. [PUMA: oa ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
Comparison of body definitions for incremental vibrational configuration interaction theory (iVCI). The journal of chemical physics, (156)17:174103, American Institute of Physics, 2022. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
Structure, energetics, and spectroscopy of the chromophores of HHe +n, H2He +n, and He +n clusters and their deuterated isotopologues. Physical chemistry, chemical physics, (24)20:12176-12195, Royal Society of Chemistry, 2022. [PUMA: oa ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
Efficient and automated quantum chemical calculation of rovibrational nonresonant Raman spectra. The journal of chemical physics, (156)12:124102, American Institute of Physics, 2022. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
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: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
Phosphenic isocyanate (O2PNCO) : gas-phase generation, characterization, and photodecomposition reactions. Chemical communications, (58)76:10703-10706, Royal Society of Chemistry, 2022. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
Capabilities and limits of the unitary coupled-cluster approach with generalized two-body cluster operators. The journal of chemical physics, (157)12:124110, American Institute of Physics, 2022. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds. Journal of computational chemistry, (44)2:65-75, Wiley, 2023. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
Determination of spectroscopic constants from rovibrational configuration interaction calculations. The journal of chemical physics, (157)15:154107, American Institute of Physics, 2022. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
High-accuracy Rb2+ interaction potentials based on coupled-cluster calculations. Physical review. A, Atomic, molecular and optical physics, (106)3:032804, American Physical Society, 2022. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
Diazophosphane HPN2. Journal of the American Chemical Society, (144)48:21853-21857, American Chemical Society, 2022. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
Thermochemical evaluation of adaptive and fixed density functional theory quadrature schemes. Journal of chemical physics, (157)23:234106, American Institute of Physics, 2022. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
Convergence of series expansions in rovibrational configuration interaction (RVCI) calculations. Journal of chemical physics, (157)23:234105, American Institute of Physics, 2022. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
Spectroscopic Characterization of Diazophosphane : A Candidate for Astrophysical Observations. The astrophysical journal, (949)1:1-9, Institute of Physics Publ., 2023. [PUMA: f2023 gold oa oafonds ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie]
Vibrational Configuration Interaction Theory. In Joel M. Bowman (Eds.), Vibrational Dynamics of Molecules, 1-40, World Scientific Publishing, Singapore, 2022. [PUMA: sent ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie]
Spectroscopic Identification of Diphosphene HPPH and Isomeric Diphosphinyldene PPH2. Angewandte Chemie. International edition, (62)10:e202217353, Wiley-VCH, 2023. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
Transfer learning for chemically accurate interatomic neural network potentials. Physical chemistry, chemical physics, (25)7:5383-5396, Royal Society of Chemistry, 2023. [PUMA: mult ubs_10003 ubs_10008 ubs_20003 ubs_20013 ubs_30039 ubs_30126 ubs_40065 ubs_40066 unibibliografie wos]
The role of the A monovalent cation in the AVF(3) perovskite series : A quantum mechanical investigation. Physical chemistry, chemical physics, (25)18:12961-12973, Royal Society of Chemistry, 2023. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
Hydrogen-Bonded pi Complexes between Phosphaethyne and Hydrogen Chloride. The journal of physical chemistry letters, (14)18:4327-4333, American Chemical Society, 2023. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 unibibliografie wos]
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: mult ubs_10003 ubs_20003 ubs_30039 ubs_40065 ubs_40066 unibibliografie wos]
Toward an efficient implementation of internally contracted coupled-cluster methods. The journal of chemical physics, (158)13:134801, American Institute of Physics, 2023. [PUMA: ubs_10003 ubs_20003 ubs_30039 ubs_40066 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]
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]
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]
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]
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]
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]
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]
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]
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]
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]