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Title Distinguishing “Through-Space” from “Through-Bonds” Contribution in Indirect Nuclear Spin-Spin Coupling Author Malkina Oľga 1956 SAVANOCH - Ústav anorganickej chémie SAV Action 17th International Congress of Quantum Chemistry ( 17 : 26.6. - 1.7. 2023 : Bratislava , Slovenská republika ) Source document 17th International Congress of Quantum Chemistry : book af abstract. P. 372. - Bratislava : International Academy of Quantum Molecular Science, 2023 Category AFL - Domestic conferences posters Category of document (from 2022) V2 - Vedecký výstup publikačnej činnosti ako časť editovanej knihy alebo zborníka Type of document abstrakt z podujatia Year 2023 
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Title Transmission of spin-polarization by 𝝅-orbitals Author Malkin Vladimír 1956 SAVANOCH - Ústav anorganickej chémie SAV Co-authors Malkina Oľga 1956 SAVANOCH - Ústav anorganickej chémie SAV Lemken Florian SAVANOCH - Ústav anorganickej chémie SAV Asher James Richard SAVANOCH - Ústav anorganickej chémie SAV Action 17th International Congress of Quantum Chemistry ( 17 : 26.6. - 1.7. 2023 : Bratislava , Slovenská republika ) Source document 17th International Congress of Quantum Chemistry : book af abstract. P. 373. - Bratislava : International Academy of Quantum Molecular Science, 2023 Category AFL - Domestic conferences posters Category of document (from 2022) V2 - Vedecký výstup publikačnej činnosti ako časť editovanej knihy alebo zborníka Type of document abstrakt z podujatia Year 2023 article
Title A DFT-D3 study of interactions of saponite and hectorite clay minerals with poly(2-methyl-2- oxazoline) (PMeOX) polymer Author Bashir Sanam SAVANOCH - Ústav anorganickej chémie SAV Co-authors Moreno-Rodriguez Daniel SAVANOCH - Ústav anorganickej chémie SAV Scholtzová Eva 1965 SAVANOCH - Ústav anorganickej chémie SAV Action 17th International Congress of Quantum Chemistry ( 17 : 26.6. - 1.7. 2023 : Bratislava , Slovenská republika ) Source document 17th International Congress of Quantum Chemistry : book af abstract. P. 393. - Bratislava : International Academy of Quantum Molecular Science, 2023 Category AFL - Domestic conferences posters Category of document (from 2022) V2 - Vedecký výstup publikačnej činnosti ako časť editovanej knihy alebo zborníka Type of document abstrakt z podujatia Year 2023 article
Title Adsorption of benzene on graphene studied by ML-accelerated ab-initio molecular dynamics simulations Author Skladanová Katarína Co-authors Bučko Tomáš 1975 SAVANOCH - Ústav anorganickej chémie SAV Action 17th International Congress of Quantum Chemistry ( 17 : 26.6. - 1.7. 2023 : Bratislava , Slovenská republika ) Source document 17th International Congress of Quantum Chemistry : book af abstract. P. 424. - Bratislava : International Academy of Quantum Molecular Science, 2023 Category AFL - Domestic conferences posters Category of document (from 2022) V2 - Vedecký výstup publikačnej činnosti ako časť editovanej knihy alebo zborníka Type of document abstrakt z podujatia Year 2023 article
Title Combined Hückel and Perturbation Theory Approach for the Prediction of π Contributions to Indirect Spin-Spin Coupling in Conjugated Hydrocarbons Author Lemken Florian SAVANOCH - Ústav anorganickej chémie SAV Co-authors Asher James Richard SAVANOCH - Ústav anorganickej chémie SAV Malkina Oľga 1956 SAVANOCH - Ústav anorganickej chémie SAV Action 17th International Congress of Quantum Chemistry ( 17 : 26.6. - 1.7. 2023 : Bratislava , Slovenská republika ) Source document 17th International Congress of Quantum Chemistry : book af abstract. P. 297. - Bratislava : International Academy of Quantum Molecular Science, 2023 Category AFL - Domestic conferences posters Category of document (from 2022) V2 - Vedecký výstup publikačnej činnosti ako časť editovanej knihy alebo zborníka Type of document abstrakt z podujatia Year 2023 article
Title Assessing the effects of dispersion corrections on the temperature dependent structural properties of SrZrS3 phases Author Jaykhedkar Namrata Co-authors Sýkora Milan Bučko Tomáš 1975 SAVANOCH - Ústav anorganickej chémie SAV Action 17th International Congress of Quantum Chemistry ( 17 : 26.6. - 1.7. 2023 : Bratislava , Slovenská republika ) Source document 17th International Congress of Quantum Chemistry : book af abstract. P. 267. - Bratislava : International Academy of Quantum Molecular Science, 2023 Category AFL - Domestic conferences posters Category of document (from 2022) V2 - Vedecký výstup publikačnej činnosti ako časť editovanej knihy alebo zborníka Type of document abstrakt z podujatia Year 2023 article
Title Accessing Free Energetics of the Adsorption Problem via Constrained Thermodynamic Integration in Internal Coordinates Author Bučko Tomáš 1975 SAVANOCH - Ústav anorganickej chémie SAV Co-authors Amsler J. Plessow Ph. N. Studt F. Action 17th International Congress of Quantum Chemistry ( 17 : 26.6. - 1.7. 2023 : Bratislava , Slovenská republika ) Source document 17th International Congress of Quantum Chemistry : book af abstract. P. 85. - Bratislava : International Academy of Quantum Molecular Science, 2023 Category AFF - Abstracts of invited papers from domestic conferences Category of document (from 2022) V2 - Vedecký výstup publikačnej činnosti ako časť editovanej knihy alebo zborníka Type of document abstrakt z podujatia Year 2023 article
Title Modern DFT methods for prediction of the EPR g-tensor and hyperfine coupling tensor of species containing heavy elements Author Komorovský Stanislav 1982 SAVANOCH - Ústav anorganickej chémie SAV Co-authors Repiský Michal Mišenková Debora SAVANOCH - Ústav anorganickej chémie SAV Moitra Torsha Action 17th International Congress of Quantum Chemistry ( 17 : 26.6. - 1.7. 2023 : Bratislava , Slovenská republika ) Source document 17th International Congress of Quantum Chemistry : book af abstract. P. 364. - Bratislava : International Academy of Quantum Molecular Science, 2023 Category AFL - Domestic conferences posters Category of document (from 2022) V2 - Vedecký výstup publikačnej činnosti ako časť editovanej knihy alebo zborníka Type of document poster z podujatia Year 2023 article
Title Quantifying Residue Roles in Biomolecular Complexes by Combining Dynamics, Quantum Chemistry and Residue Interaction Networks Author Sládek Vladimír 1986- SAVCHEM - Chemický ústav SAV Action 17th International Congress of Quantum Chemistry ( 17 : 26.6. - 1.7. 2023 : Bratislava , Slovenská republika ) Source document 17th International Congress of Quantum Chemistry. P.. - Bratislava : International Academy of Quantum Molecular Science, 2023 Category AFH - Abstracts of papers from domestic conferences Category of document (from 2022) O2 - Odborný výstup publikačnej činnosti ako časť knižnej publikácie alebo zborníka Type of document abstrakt Year 2023 article
Title Heterogeneous catalysis by acidic zeolites: DFT study of isobutanol to butenes transformations Author Gešvandtnerová M. Co-authors Bučko Tomáš 1975 SAVANOCH - Ústav anorganickej chémie SAV Raybaud P. Chizallet C. Action 17th International Congress of Quantum Chemistry ( 17 : 26.6. - 1.7. 2023 : Bratislava , Slovenská republika ) Source document 17th International Congress of Quantum Chemistry : book af abstract. P. 176. - Bratislava : International Academy of Quantum Molecular Science, 2023 Category AFL - Domestic conferences posters Category of document (from 2022) V2 - Vedecký výstup publikačnej činnosti ako časť editovanej knihy alebo zborníka Type of document abstrakt z podujatia Year 2023 article