Publications

Publications

If you’re interested in any of my papers, feel free to send me a DM on ResearchGate or email me directly to request a private copy.

Google Scholar profile

  1. Data Generation for Machine Learning Interatomic Potentials and Beyond
    M. Kulichenko, B. Nebgen, N. Lubbers, J. Smith, K. Barros, A. Allen, A. Habib, E. Shinkle, N. Fedik, Y. Wai Li, R. Messerly, S. Tretiak
    Chemical Reviews, 2024, 124, 13681-13714.
    Open Access

  2. 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

  3. 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

  4. 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.
    On Publisher Site

  5. 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.
    On Publisher Site

  6. 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

  7. 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

  8. 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.
    On Publisher Site

  9. 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

  10. 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
    On Publisher Site

  11. “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.
    On Publisher Site

  12. 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.
    On Publisher Site

  13. 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.
    On Publisher Site

  14. 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.
    On Publisher Site

  15. 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.
    On Publisher Site

  16. 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.
    On Publisher Site

  17. 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)
    On Publisher Site
    🏅 VIP article - top 10%

  18. 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)
    On Publisher Site

  19. Hydrated Sulfate Clusters SO42-(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.
    On Publisher Site

  20. 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

  21. 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.
    Full Text

  22. 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

  23. 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.
    On Publisher Site

  24. 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

  25. 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

  26. 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.
    On Publisher Site

  27. 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

  28. 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

  29. 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.
    On Publisher Site

  30. 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

  31. 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.
    On Publisher Site

  32. 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.
    On Publisher Site

  33. 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.
    On Publisher Site

  34. 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.
    On Publisher Site

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