Tkatchenko A - Search Results

1

A Gravitational-like Relationship of Dispersion Interactions is Exhibited by 40 Pairs of Molecules and Noble Gas Atoms.

Danovich D, Tkatchenko A, Alvarez S, Shaik S. Danovich D, et al. Among authors: tkatchenko a. J Am Chem Soc. 2024 Nov 13;146(45):31198-31204. doi: 10.1021/jacs.4c11211. Epub 2024 Oct 31. J Am Chem Soc. 2024. PMID: 39481085 Free PMC article.

2

Correlated Wave Functions for Electron-Positron Interactions in Atoms and Molecules.

Charry Martinez JA, Barborini M, Tkatchenko A. Charry Martinez JA, et al. Among authors: tkatchenko a. J Chem Theory Comput. 2022 Apr 12;18(4):2267-2280. doi: 10.1021/acs.jctc.1c01193. Epub 2022 Mar 25. J Chem Theory Comput. 2022. PMID: 35333513 Free PMC article.

3

Quantum Drude oscillators coupled with Coulomb potential as an efficient model for bonded and non-covalent interactions in atomic dimers.

Ditte M, Barborini M, Tkatchenko A. Ditte M, et al. Among authors: tkatchenko a. J Chem Phys. 2024 Mar 7;160(9):094309. doi: 10.1063/5.0196690. J Chem Phys. 2024. PMID: 38445736

4

van der Waals Radii of Free and Bonded Atoms from Hydrogen (Z = 1) to Oganesson (Z = 118).

Charry J, Tkatchenko A. Charry J, et al. Among authors: tkatchenko a. J Chem Theory Comput. 2024 Sep 10;20(17):7469-7478. doi: 10.1021/acs.jctc.4c00784. Epub 2024 Aug 29. J Chem Theory Comput. 2024. PMID: 39208255 Free PMC article.

5

Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111).

Yakutovich AV, Hoja J, Passerone D, Tkatchenko A, Pignedoli CA. Yakutovich AV, et al. Among authors: tkatchenko a. J Am Chem Soc. 2018 Jan 31;140(4):1401-1408. doi: 10.1021/jacs.7b10980. Epub 2018 Jan 19. J Am Chem Soc. 2018. PMID: 29283567

6

Challenges for machine learning force fields in reproducing potential energy surfaces of flexible molecules.

Vassilev-Galindo V, Fonseca G, Poltavsky I, Tkatchenko A. Vassilev-Galindo V, et al. Among authors: tkatchenko a. J Chem Phys. 2021 Mar 7;154(9):094119. doi: 10.1063/5.0038516. J Chem Phys. 2021. PMID: 33685131

7

Theory and practice of modeling van der Waals interactions in electronic-structure calculations.

Stöhr M , Van Voorhis T , Tkatchenko A . Stöhr M , et al. Among authors: tkatchenko a. Chem Soc Rev. 2019 Jul 29;48(15):4118-4154. doi: 10.1039/c9cs00060g. Chem Soc Rev. 2019. PMID: 31190037 Review.

8

Four-Dimensional Scaling of Dipole Polarizability: From Single-Particle Models to Atoms and Molecules.

Góger S, Karimpour MR, Tkatchenko A. Góger S, et al. Among authors: tkatchenko a. J Chem Theory Comput. 2024 Aug 13;20(15):6621-6631. doi: 10.1021/acs.jctc.4c00582. Epub 2024 Jul 17. J Chem Theory Comput. 2024. PMID: 39015013 Free PMC article.

9

Quantum machine learning corrects classical forcefields: Stretching DNA base pairs in explicit solvent.

Berryman JT, Taghavi A, Mazur F, Tkatchenko A. Berryman JT, et al. Among authors: tkatchenko a. J Chem Phys. 2022 Aug 14;157(6):064107. doi: 10.1063/5.0094727. J Chem Phys. 2022. PMID: 35963717

10

Understanding non-covalent interactions in larger molecular complexes from first principles.

Al-Hamdani YS, Tkatchenko A. Al-Hamdani YS, et al. Among authors: tkatchenko a. J Chem Phys. 2019 Jan 7;150(1):010901. doi: 10.1063/1.5075487. J Chem Phys. 2019. PMID: 30621423 Free PMC article.

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