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1. Synergy of Semiempirical Models and Machine Learning in Computational Chemistry N. Fedik, B. Nebgen, N. Lubbers, K. Barros, M. Kulichenko, Y. W. Li, R Zubatyuk, R. Messerly, O. Isayev, S. Tretiak
   The Journal of Chemical Physics, 2023, 159, 110901.
   Open Access
   🏅 Featured, Front Cover
   
   

2. NEXMD v2.0 Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations V. M. Freixas, W. Malone, X. Li, H. Song, H. Negrin-Yuvero, R. Pérez-Castillo, A. White, T. R. Gibson, D. V. Makhov, D. V. Shalashilin, Y. Zhang, N. Fedik, M. Kulichenko, R, Messerly, L. N. Mohanam, S. Sharifzadeh, A. Bastida, S. Mukamel, S. Fernandez-Alberti, S. Tretiak
   Journal of Chemical Theory and Computation, 2023, 19, 5356-5368.
   On Publisher Site
   
   

3. Semi-Empirical Shadow Molecular Dynamics: A PyTorch implementation M. Kulichenko, K. Barros, N. Lubbers, N Fedik, G. Zhou, S. Tretiak, B. Nebgen, A, M. N. Niklasson
   Journal of Chemical Theory and Computation, 2023, 19, 3209-3222.
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4. Extending machine learning beyond interatomic potentials for predicting molecular properties N. Fedik, R. Zubatyuk, M. Kulichenko, N. Lubbers, J. S. Smith, B. Nebgen, R. Messerly, Y. W. Li, A. I Boldyrev, K. Barros, O. Isayev, S. Tretiak
   Nature Reviews Chemistry, 2022, 6, 653-672.
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5. Mechanisms of nitric oxide generation in living systems
   O. Burov, M. Kletskii, S. Kurbatov, A. Lisovin, N. Fedik
   Nitric Oxide, 2021 , 118, 1-16.
   On Publisher Site
   
   

6. The Rise of Neural Networks for Materials and Chemical Dynamics
   M. Kulichenko, J. Smith, B. Nebgen, Y. W. Li, N. Fedik, A. I. Boldyrev, N. Lubbers, K. Barros, S. Tretiak
   The Journal of Physical Chemistry Letters, 2021, 12(26), 6227-6243. (Inside Cover).
   Open Access
   🏅 Inside Cover
   
   

7. Band Gap Engineering and 14 Electron Superatoms in 2D Superoctahedral Boranes B₄X₂ (B, N, P, As, Sb)
   N. Fedik, D. Steglenko, A. Muñoz-Castro, R. M. Minyaev, V. I. Minkin
   The Journal of Physical Chemistry C, 2021, 125(31), 17280-17290.
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8. Spherical aromaticity in inorganic chemistry
   M. Kulichenko, N. Fedik, N. V. Tkachenko, A. Muñoz-Castro, Z-M. Sun, A. I. Boldyrev
   Aromaticity, edited by Israel Fernandez, Elsevier, 2021, 447-489.
   On Publisher Site
   
   

9. Bridging Aromatic/Antiaromatic Units: Recent Advances in Aromaticity and Antiaromaticity in Main‐group and Transition‐Metal Clusters from Bonding and Magnetic Analyses
   N. V. Tkachenko, I. A. Popov, M. Kulichenko, N. Fedik, Z-M. Sun, A. Muñoz-Castro, A. I. Boldyrev
   European Journal of Inorganic Chemistry, 2021
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10. “Bottled” spiro-doubly aromatic trinuclear [Pd₂Ru]⁺ complexes
    M. Kulichenko, N. Fedik, A. Monfredini, A. Muñoz-Castro, D. Balestri, A. I. Boldyrev, G. Maestri
    Chemical Science, 2020, 12(1), 477-486.
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11. Boron-made N₂: Realization of a B≡B Triple Bond in the B₂Al₃^- Cluster
    N. Fedik, C. Mu, I. A. Popov, W. Wang, H. Wang, K. H. Bowen, A. I. Boldyrev, X. Zhang
    Chemistry – A European Journal, 2020, 26(36), 8017-8021.
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12. Reply to the Comment on “Realization of Lewis Basic Sodium Anion in the NaBH₃^- Cluster”
    G. Liu, N. Fedik, C. Martinez-Martinez, S. Ciborowski, X. Zhang, A. I. Boldyrev, K. Bowen
    Angewandte Chemie International Edition, 2020, 59(23), 8760-8764.
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13. Can aromaticity be a kinetic trap? Example of mechanically interlocked aromatic polycatenanes built of cyclo[18]carbon
    N. Fedik, M. Kulichenko, D. Steglenko, A. I. Boldyrev
    Chemical Communications, 2020, 56(18), 2711-2714.
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14. Periodic F-defects on the MgO Surface as Potential Single-Defect Catalysts with Non-Linear Optical properties
    M. Kulichenko, N. Fedik, D. Steglenko, R. M. Minyaev, V. I. Minkin, A. I. Boldyrev
    Chemical Physics, 2020, 532, 110680.
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15. Expansion of aromaticity magnetic criteria on multi-layer structures: Magnetic response and Spherical Aromaticity of Matryoshka-like [Sn@Cu₁₂@Sn₂₀] ₁₂^- cluster
    M. Kulichenko, N. Fedik, A. Muñoz-Castro, A. I. Boldyrev
    Chemistry – A European Journal, 2019, 26(10), 2263-2268.
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16. Realization of Lewis Basic Sodium Anion in the NaBH₃^- Cluster
    G. Liu, N. Fedik, C. Martinez-Martinez, S. Ciborowski, X. Zhang, A. I. Boldyrev, K. Bowen
    Angewandte Chemie International Edition, 2019, 59(23), 58, 13789-13793 (VIP article)
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17. Structure and Bonding in [Sb@In₈Sb₁₂]₃^-
    C. Liu, N. V. Tkachenko, I. A. Popov, N. Fedik, X. Min, A. I. Boldyrev, Z.-M. Sun
    Angewandte Chemie International Edition, 2019, 58(25), 8367-8371. (Inside cover)
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18. Hydrated Sulfate Clusters SO₄^2-(H2O)_n(n=1-40): Charge Distribution through Solvation Shells and Stabilization
    M. Kulichenko, N. Fedik, K. Bozhenko, A. I. Boldyrev
    The Journal of Physical Chemistry B, 2019, 123(18), 4065-4069.
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19. Two Names of Stability: Spherical Aromatic or Superatomic Intermetalloid Cluster [Pd₃Sn₈Bi₃]₄^-
    N. Fedik, M. Kulichenko, A. I. Boldyrev
    Chemical Physics, 2019, 522, 134-137 (Front cover).
    On Publisher Site
    🏅 Front Cover
    
    

20. New Inorganic Molecular Electride Mg₄O₃: Structure, Bonding and Nonlinear Optical Properties
    M. Kulichenko, N. Fedik, K. V. Bozhenko, A. I. Boldyrev
    Chemistry – A European Journal, 2019, 25(20), 5311-5315.
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21. Aromatic character of [Au₁₃]₅⁺ and [MAu₁₂]₄⁺/₆⁺(M= Pd, Pt) cores in ligand protected gold nanoclusters–interplay between spherical and planar σ-aromatics
    N. Fedik, A. I. Boldyrev, A. Muñoz-Castro
    Physical Chemistry Chemical Physics, 2019, 21(45), 25215-25219.
    On Publisher Site
    
    

22. Superoctahedral two-dimensional metallic boron with peculiar magnetic properties
    N. V. Tkachenko, D. Steglenko, N. Fedik, N. M. Boldyreva, R. M. Minyaev, V. I. Minkin, A. I. Boldyrev
    Physical Chemistry Chemical Physics, 2019, 21(36), 19764-19771.
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23. Comprehensive study of nitrofuroxanoquinolines. New perspective donors of NO molecules
    N. Fedik, M. E. Kletskii, O. N. Burov, A. V. Lisovin, S. V. Kurbatov, V. A. Chistyakov, P. G. Morozov
    Nitric Oxide, 2019, 93, 15-24.
    On Publisher Site
    
    

24. Structure and bonding of new boron and carbon superpolyhedra
    O. A. Gapurenko, R. M. Minyaev, N. Fedik, V. V. Koval, A. I. Boldyrev, V. I. Minkin
    Structural Chemistry, 2019, 30(3), 805-814.
    On Publisher Site
    
    

25. Insight into The Nature of Rim Bonds in Coronene
    N. Fedik, A. I. Boldyrev
    The Journal of Physical Chemistry A, 2018, 122(43), 8585-8590.
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26. Thiol-induced nitric oxide donation mechanisms in substituted nitrobenzofuroxans
    М. Е. Kletskii, O. N. Burov, N. Fedik, S. V. Kurbatov
    Nitric Oxide, 2017, 62, 44-51.
    On Publisher Site
    
    
27. 10-Dimethylamino Derivatives of Benzo[h]quinolone and Benzo[h]quinazolines: Fluorescent Proton Sponge Analogues with Opposed peri-NMe₂/-N=Groups. How to Distinguish between Proton Sponges and Pseudo-Proton Sponges
    A. F. Pozharskii, V. A. Ozeryanski, V. I. Mikshiev, A. S. Antonov, A. V.Chernyshev, A. V. Metelitsa, G. S. Borodkin, N. Fedik, O.V. Dyablo
    Journal of Organic Chemistry, 2016, 81(13), 5574-5587.
    On Publisher Site
    
    
28. Mechanisms for the formation of five-membered rings in ethene addition reactions with azomethine ylide and allyl anion
    М. Е. Kletskii, O. N. Burov, N. Fedik, S. V. Kurbatov
    Chemistry of Hetererocylic Compounds, 2016, 52(09), 700-710.
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29. Synthesis and Study of Conformation of 8-Hydroxy-2-(2-(Pyridin-4-Yl)Vinyl)Quinoline By NMR Spectroscopy Correlation
    D. A. Svetlichnyy, N. Fedik
    St. Petersburg State University, 2016, 3(61), 171-179 (DOI: 10.21638/11701/spbu04.2016.205).
    On Publisher Site
    
    
30. Molecular structure and protonation trends in 6-methoxy- and 8-methoxy-2,4,5-tris(dimethylamino)-quinolines
    O. V. Dyablo, A. F. Pozharskii, E. A. Shmoilova, V. A. Ozeryanski, N. Fedik, K. Yu. Suponitsky
    Journal of Molecular Structure, 2015, 1107, 305-315.
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31. Experimental and quantum-chemical study of nucleophilic substitution mechanism in berberine
    O.N. Burov, М.Е. Kletskii, N. Fedik, А. N. Lisovin, S.V. Kurbatov
    Chemistry of Hetererocylic Compounds, 2015, 51(11/12), 997-1007.
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32. Mechanism of thiol-induced nitrogen(II) oxide donation by furoxans: a quantum chemical study
    O. N. Burov, М. Е. Kletskii, N. Fedik, А. N. Lisovin, S. V. Kurbatov
    Chemistry of Heterocylic Compounds, 2015, 51(11/12), 951-960.
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33. Cycloaddition of [3]dendralene derivatives to dinitrobenzofuroxan and nitrobenzodifuroxan
    P. G. Morozov, S. V. Kurbatov, Yu. P. Semenyuk, O. N. Burov, М. Е. Kletskii, N. Fedik, K. F. Suzdalev
    Chemistry of Heterocylic Compounds, 2015, 51(10), 903-912.
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