Kulichenko M - Search Results

1

Semi-Empirical Shadow Molecular Dynamics: A PyTorch Implementation.

Kulichenko M, Barros K, Lubbers N, Fedik N, Zhou G, Tretiak S, Nebgen B, Niklasson AMN. Kulichenko M, et al. J Chem Theory Comput. 2023 Jun 13;19(11):3209-3222. doi: 10.1021/acs.jctc.3c00234. Epub 2023 May 10. J Chem Theory Comput. 2023. PMID: 37163680

2

The Rise of Neural Networks for Materials and Chemical Dynamics.

Kulichenko M, Smith JS, Nebgen B, Li YW, Fedik N, Boldyrev AI, Lubbers N, Barros K, Tretiak S. Kulichenko M, et al. J Phys Chem Lett. 2021 Jul 8;12(26):6227-6243. doi: 10.1021/acs.jpclett.1c01357. Epub 2021 Jul 1. J Phys Chem Lett. 2021. PMID: 34196559 Free article.

3

Extending machine learning beyond interatomic potentials for predicting molecular properties.

Fedik N, Zubatyuk R, Kulichenko M, Lubbers N, Smith JS, Nebgen B, Messerly R, Li YW, Boldyrev AI, Barros K, Isayev O, Tretiak S. Fedik N, et al. Among authors: kulichenko m. Nat Rev Chem. 2022 Sep;6(9):653-672. doi: 10.1038/s41570-022-00416-3. Epub 2022 Aug 25. Nat Rev Chem. 2022. PMID: 37117713 Review.

4

Hydrated Sulfate Clusters SO₄^2-(H₂O) _n ( n = 1-40): Charge Distribution Through Solvation Shells and Stabilization.

Kulichenko M, Fedik N, Bozhenko KV, Boldyrev AI. Kulichenko M, et al. J Phys Chem B. 2019 May 9;123(18):4065-4069. doi: 10.1021/acs.jpcb.9b01744. Epub 2019 Apr 30. J Phys Chem B. 2019. PMID: 30994350

5

"Bottled" spiro-doubly aromatic trinuclear [Pd₂Ru]⁺ complexes.

Kulichenko M, Fedik N, Monfredini A, Muñoz-Castro A, Balestri D, Boldyrev AI, Maestri G. Kulichenko M, et al. Chem Sci. 2020 Oct 23;12(1):477-486. doi: 10.1039/d0sc04469e. Chem Sci. 2020. PMID: 34163610 Free PMC article.

6

Can aromaticity be a kinetic trap? Example of mechanically interlocked aromatic [2-5]catenanes built from cyclo[18]carbon.

Fedik N , Kulichenko M , Steglenko D , Boldyrev AI . Fedik N , et al. Among authors: kulichenko m. Chem Commun (Camb). 2020 Mar 4;56(18):2711-2714. doi: 10.1039/c9cc09483k. Epub 2020 Feb 5. Chem Commun (Camb). 2020. PMID: 32022006

7

Inorganic Molecular Electride Mg₄ O₃ : Structure, Bonding, and Nonlinear Optical Properties.

Kulichenko M, Fedik N, Bozhenko KV, Boldyrev AI. Kulichenko M, et al. Chemistry. 2019 Apr 5;25(20):5311-5315. doi: 10.1002/chem.201806372. Epub 2019 Mar 14. Chemistry. 2019. PMID: 30710494

8

Correction: Can aromaticity be a kinetic trap? Example of mechanically interlocked aromatic [2-5]catenanes built from cyclo[18]carbon.

Fedik N, Kulichenko M, Steglenko D, Boldyrev AI. Fedik N, et al. Among authors: kulichenko m. Chem Commun (Camb). 2020 Apr 7;56(28):4023. doi: 10.1039/d0cc90137g. Chem Commun (Camb). 2020. PMID: 32219242

9

Expansion of Magnetic Aromaticity Criteria to Multilayer Structures: Magnetic Response and Spherical Aromaticity of Matryoshka-Like Cluster [Sn@Cu₁₂ @Sn₂₀ ]¹².

Kulichenko M, Fedik N, Boldyrev A, Muñoz-Castro A. Kulichenko M, et al. Chemistry. 2020 Feb 17;26(10):2263-2268. doi: 10.1002/chem.201905088. Epub 2020 Jan 31. Chemistry. 2020. PMID: 31867789

10

Uncertainty-driven dynamics for active learning of interatomic potentials.

Kulichenko M, Barros K, Lubbers N, Li YW, Messerly R, Tretiak S, Smith JS, Nebgen B. Kulichenko M, et al. Nat Comput Sci. 2023 Mar;3(3):230-239. doi: 10.1038/s43588-023-00406-5. Epub 2023 Mar 6. Nat Comput Sci. 2023. PMID: 38177878 Free PMC article.

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