Bucko T - Search Results

1

Effects of lattice expansion on the reactivity of a one-dimensional oxide.

Africh C, Köhler L, Esch F, Corso M, Dri C, Bucko T, Kresse G, Comelli G. Africh C, et al. Among authors: bucko t. J Am Chem Soc. 2009 Mar 11;131(9):3253-9. doi: 10.1021/ja808100f. J Am Chem Soc. 2009. PMID: 19173644

2

Thermodynamics of the gas-phase dimerization of formic acid: Fully anharmonic finite temperature calculations at the CCSD(T) and many DFT levels.

Vrška D, Pitoňák M, Bučko T. Vrška D, et al. Among authors: bucko t. J Chem Phys. 2024 May 7;160(17):174106. doi: 10.1063/5.0205448. J Chem Phys. 2024. PMID: 38747994

3

Understanding Structure and Bonding of Multilayered Metal-Organic Nanostructures.

Egger DA, Ruiz VG, Saidi WA, Bučko T, Tkatchenko A, Zojer E. Egger DA, et al. Among authors: bucko t. J Phys Chem C Nanomater Interfaces. 2013 Feb 14;117(6):3055-3061. doi: 10.1021/jp309943k. Epub 2013 Jan 8. J Phys Chem C Nanomater Interfaces. 2013. PMID: 23447750 Free PMC article.

4

Understanding the adsorption of CuPc and ZnPc on noble metal surfaces by combining quantum-mechanical modelling and photoelectron spectroscopy.

Huang YL, Wruss E, Egger DA, Kera S, Ueno N, Saidi WA, Bucko T, Wee AT, Zojer E. Huang YL, et al. Among authors: bucko t. Molecules. 2014 Mar 7;19(3):2969-92. doi: 10.3390/molecules19032969. Molecules. 2014. PMID: 24609018 Free PMC article.

5

How the Temperature and Composition Govern the Structure and Band Gap of Zr-Based Chalcogenide Perovskites: Insights from ML Accelerated AIMD.

Jaykhedkar N, Bystrický R, Sýkora M, Bučko T. Jaykhedkar N, et al. Among authors: bucko t. Inorg Chem. 2023 Aug 7;62(31):12480-12492. doi: 10.1021/acs.inorgchem.3c01696. Epub 2023 Jul 26. Inorg Chem. 2023. PMID: 37495216 Free PMC article.

6

The dependence on ammonia pretreatment of N-O activation by Co(II) sites in zeolites: a DFT and ab initio molecular dynamics study.

Broclawik E, Góra-Marek K, Radoń M, Bučko T, Stępniewski A. Broclawik E, et al. Among authors: bucko t. J Mol Model. 2017 May;23(5):160. doi: 10.1007/s00894-017-3322-z. Epub 2017 Apr 13. J Mol Model. 2017. PMID: 28409286 Free PMC article.

7

Dynamic Features of Transition States for β-Scission Reactions of Alkenes over Acid Zeolites Revealed by AIMD Simulations.

Rey J, Bignaud C, Raybaud P, Bučko T, Chizallet C. Rey J, et al. Among authors: bucko t. Angew Chem Int Ed Engl. 2020 Oct 19;59(43):18938-18942. doi: 10.1002/anie.202006065. Epub 2020 Aug 24. Angew Chem Int Ed Engl. 2020. PMID: 32568440

8

Rapid Characterization of Point Defects in Solid-State Ion Conductors Using Raman Spectroscopy, Machine-Learning Force Fields, and Atomic Raman Tensors.

O'Leary W, Grumet M, Kaiser W, Bučko T, Rupp JLM, Egger DA. O'Leary W, et al. Among authors: bucko t. J Am Chem Soc. 2024 Oct 2;146(39):26863-26876. doi: 10.1021/jacs.4c07812. Epub 2024 Sep 18. J Am Chem Soc. 2024. PMID: 39292100 Free PMC article.

9

Van der Waals interactions between hydrocarbon molecules and zeolites: periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory.

Göltl F, Grüneis A, Bučko T, Hafner J. Göltl F, et al. Among authors: bucko t. J Chem Phys. 2012 Sep 21;137(11):114111. doi: 10.1063/1.4750979. J Chem Phys. 2012. PMID: 22998253

10

Adsorption and vibrational spectroscopy of ammonia at mordenite: ab initio study.

Bucko T, Hafner J, Benco L. Bucko T, et al. J Chem Phys. 2004 Jun 1;120(21):10263-77. doi: 10.1063/1.1737302. J Chem Phys. 2004. PMID: 15268051

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