Fedik N - Search Results

1

Synergy of semiempirical models and machine learning in computational chemistry.

Fedik N, Nebgen B, Lubbers N, Barros K, Kulichenko M, Li YW, Zubatyuk R, Messerly R, Isayev O, Tretiak S. Fedik N, et al. J Chem Phys. 2023 Sep 21;159(11):110901. doi: 10.1063/5.0151833. J Chem Phys. 2023. PMID: 37712780

2

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. 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.

3

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. Among authors: fedik n. 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.

4

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. Chem Commun (Camb). 2020 Mar 4;56(18):2711-2714. doi: 10.1039/c9cc09483k. Epub 2020 Feb 5. Chem Commun (Camb). 2020. PMID: 32022006

5

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. Chem Commun (Camb). 2020 Apr 7;56(28):4023. doi: 10.1039/d0cc90137g. Chem Commun (Camb). 2020. PMID: 32219242

6

"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. Among authors: fedik n. Chem Sci. 2020 Oct 23;12(1):477-486. doi: 10.1039/d0sc04469e. Chem Sci. 2020. PMID: 34163610 Free PMC article.

7

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. Among authors: fedik n. 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

8

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. Among authors: fedik n. Chemistry. 2020 Feb 17;26(10):2263-2268. doi: 10.1002/chem.201905088. Epub 2020 Jan 31. Chemistry. 2020. PMID: 31867789

9

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

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

10

Superoctahedral two-dimensional metallic boron with peculiar magnetic properties.

Tkachenko NV , Steglenko D , Fedik N , Boldyreva NM , Minyaev RM , Minkin VI , Boldyrev AI . Tkachenko NV , et al. Among authors: fedik n. Phys Chem Chem Phys. 2019 Sep 18;21(36):19764-19771. doi: 10.1039/c9cp03786a. Phys Chem Chem Phys. 2019. PMID: 31475283

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