Publications

Full list on Google Scholar. For a copy of any paper, message me on ResearchGate.

  1. 41

    Ligand Control of the Work Function of CdSe Semiconductor Nanosurfaces

    V. Oas, S. Westra, P. J. Lohr, N. Fedik, D. Kilin, S. Kilina, S. Ivanov, S. Tretiak

    Nano Letters, 2026, 26(36), 12111-12119. on publisher site

  2. 40

    ALF: Open-Source Active Learning Framework for Atomistic Modeling

    V. F. Grizzi, P. J. Lohr, N. Fedik, S. Anaya, J. Averitt, J. Gomes, Y. W. Li, K. Barros, N. Lubbers, R. A. Messerly, J. Janssen, M. Kulichenko, J. S. Smith, S. Tretiak, B. T. Nebgen

    Journal of Chemical Theory and Computation, 2026, 22(16), 8145-8155. on publisher site

  3. 39

    Ground and Excited State Gradients with End-to-End Differentiable Semiempirical Quantum Chemistry

    V. Athavale, M. Kulichenko, N. Fedik, S. Fernandez-Alberti, A. M. N. Niklasson, S. Tretiak

    The Journal of Chemical Physics, 2026, 164(4), 044123. on publisher site

  4. 38

    Entangled Two-Photon Absorption Cross-Section Measurements for Biologically Important Fluorophores

    R. B. K.C., D. Graupner, N. Fedik, S. Tretiak, D. P. Ryan, J. H. Werner

    Quantum Communications and Quantum Imaging XXIII, Proc. SPIE 13618, 2025. on publisher site

  5. 37

    PYSEQM 2.0: Accelerated Semiempirical Excited-State Calculations on Graphical Processing Units

    V. Athavale, N. Fedik, W. Colglazier, A. M. N. Niklasson, M. Kulichenko, S. Tretiak

    Journal of Chemical Theory and Computation, 2025, 21(19), 9498-9510. on publisher site

  6. 36

    Computational Study of Entangled Two-Photon Absorption in Organic Dyes

    D. Graupner, M. Kizmann, H. K. Yadalam, R. B. K.C., D. Ryan, S. Mukamel, J. Werner, N. Fedik, S. Tretiak

    ChemRxiv [preprint], 2025. open access

  7. 35

    Challenges and Opportunities for Machine Learning Potentials in Transition Path Sampling: Alanine Dipeptide and Azobenzene Studies

    N. Fedik, W. Li, N. Lubbers, B. Nebgen, S. Tretiak, Y. W. Li

    Digital Discovery, 2025, 4(5), 1158-1175. open access

  8. 34

    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

  9. 33

    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

  10. 32

    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

  11. 31

    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

  12. 30

    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

  13. 29

    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

  14. 28

    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. open access inside cover

  15. 27

    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

  16. 26

    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

  17. 25

    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

  18. 24

    “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

  19. 23

    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

  20. 22

    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

  21. 21

    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

  22. 20

    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

  23. 19

    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

  24. 18

    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. on publisher site vip article - top 10%

  25. 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. on publisher site inside cover

  26. 16

    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

  27. 15

    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. on publisher site front cover

  28. 14

    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

  29. 13

    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

  30. 12

    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

  31. 11

    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

  32. 10

    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

  33. 9

    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

  34. 8

    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

  35. 7

    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

  36. 6

    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

  37. 5

    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

  38. 4

    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

  39. 3

    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

  40. 2

    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

  41. 1

    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

Journal cover