CV

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Education

• B.S. in Applied Mathematics and Physics, Moscow State University, 2018
• Ph.D in Computational Chemistry, Utah State University, 2022.
  • Advisor: Alexander I. Boldyrev (R. Gaurth Hansen Professor)

Work experience

• 2022 - present: Director’s Postdoc Fellow
  • Los Alamos National Laboratory
• 2020 - 2022: Graduate Contractor
  • Los Alamos National Laboratory
• 2020: Internship
  • Los Alamos National Laboratory
• 2018 - 2022: Research/Teaching Assistant
  • Utah State University

Skills

• Programming
  • Python, Matlab
• Machine Learning
  • PyTorch
  • Machine learned interatomic potentials
  • Uncertainty quantification
  • Atomistic data mining
• Computational Chemistry
  • Ab initio and semiempirical frameworks
  • Molecular dynamics
  • Electronic structure analysis, spectroscopy

Awards

• Outstanding Graduate Student in Chemistry, Utah State University
• Teng Scholarship, Utah State University

Media Highlights

1. Trinuclear complex is a rare example of bottled double aromaticity
2. Aromaticity lends stability to carbon-only catenanes
3. Research on Remote: USU Chemistry Grad Students Awarded Prestigious Internships
4. USU Chemist Awarded Prestigious Postdoctoral Post at Los Alamos National Lab
5. Biasing energy surfaces towards the unknown

Teaching

Fall 2020: CHEM 1215 Chemical Principles Lab I

Teaching Assistant, Utah State University, Department of Chemistry and Biochemistry, Logan, UT

Spring 2020: CHEM 1215 Chemical Principles Lab I

Teaching Assistant, Utah State University, Department of Chemistry and Biochemistry, Logan, UT

Spring 2019: CHEM 1225 Chemical Principles Lab II

Teaching Assistant, Utah State University, Department of Chemistry and Biochemistry, Logan, UT

Publications

20. Photoelectron Spectroscopy and Theoretical Study of Di-Copper–Boron Clusters: Cu₂B₃^– and Cu₂B₄^–

A. S. Pozdeev, W.-J. Chen, H. W. Choi, M. Kulichenko, D.-F. Yuan, A. I. Boldyrev, L.-S. Wang

J. Phys. Chem. A, 2023, XXX, XXX–XXX

19. 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

J. Chem. Theory Comput., 2023, XXX, XXX–XXX

18. Uncertainty-driven dynamics for active learning of interatomic potentials

M. Kulichenko, K. Barros, N. Lubbers, Y. W. Li, R. Messerly, S. Tretiak, J. S. Smith, B. Nebgen

Nature Computational Science, 2023, 3, 230–239

17. 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

16. Probing copper-boron interactions in the Cu₂B₈⁻ bimetallic cluster

M. Kulichenko, W.-J. Chen, H. W. Choi, D.-F. Yuan, A. I. Boldyrev, L.-S. Wang

Journal of Vacuum Science & Technology A, 2022, 40, 042201

15. Photoelectron Spectroscopy of Size-Selected Bismuth-Boron Clusters: BiB_n^- (n = 6-8)

W.-J. Chen, M. Kulichenko, H. W. Choi, J. Cavanagh, D.-F. Yuan, A. I. Boldyrev, L.-S. Wang

J. Phys. Chem. A, 2021, 125, 31, 6751–6760

14. Review - 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. R. Muñoz-Castro, A. I. Boldyrev

Eur. J. Inorg. Chem., 2021, 41, 4239-4250

13. The Rise of Neural Networks for Materials and Chemical Dynamics

M. Kulichenko, J. S. Smith, B. Nebgen, Y. W. Li, N. Fedik, A. I. Boldyrev, N. Lubbers, K. Barros, S. Tretiak

J. Phys. Chem. Lett., 2021, 12, 26, 6227-6243

12. Chapter - Spherical aromaticity in inorganic chemistry

M. Kulichenko, N. Fedik, N. V.Tkachenko, Á. Muñoz-Castro, Z.-M. Sun, A. I. Boldyrev

Aromaticity - Modern Computational Methods and Applications, Elsevier, 2021, Pages 447-489

11. Designing Molecular Electrides from Defective Unit Cells of Cubic Alkaline Earth Oxides

M. Kulichenko, A. N. Utenyshev, K. V. Bozhenko

J. Phys. Chem. C, 2021, 125, 17, 9564-9570

10. Double σ-Aromaticity in a Planar Zinc-Doped Gold Cluster: Au₉Zn^-

M. Kulichenko, W.-J. Chen, Y.-Y. Zhang, C.-Q. Xu, J. Li, L.-S. Wang

J. Phys. Chem. A, 2021, 125, 21, 4606-4613

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

M. Kulichenko, N. Fedik, A. Monfredini, Á. Muñoz-Castro, D. Balestri, A. I. Boldyrev, G. Maestri

Chem. Sci., 2020, 12, 477-486

8. σ-Aromaticity in the MoS₂ Monolayer

M. Kulichenko, A. I. Boldyrev

J. Phys. Chem. C, 2020, 124, 11, 6267-6273

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

N. Fedik, M. Kulichenko, D. Steglenko, A. I. Boldyrev

Chem. Commun., 2020, 56, 2711-2714

6. 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

Chem. Phys., 2020, 532, 110680

5. 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, Á. Muñoz-Castro, A. I. Boldyrev

JChem. Eur. J., 2020, 26, 2263-2268

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

M. Kulichenko, N. Fedik, K. V. Bozhenko, A. I. Boldyrev

J. Phys. Chem. B, 2019, 123, 4065-4069

3. High-Resolution Photoelectron Imaging of IrB₃^-: Observation of a p-Aromatic B3+ Ring Coordinated to a Transition Metal

J. Czekner, L. F. Cheung, S. G. Kocheril, M. Kulichenko, A. I. Boldyrev, L.-S. Wang

Angew. Chem. Int. Ed., 2019, 58, 8877-8881

2. Two Names of Stability: Spherical Aromatic or Superatomic Intermetalloid Cluster [Pd₃Sn₈Bi₆]^4-

N. Fedik, M. Kulichenko, A. I. Boldyrev

Chem. Phys., 2019, 522, 134-137

1. Inorganic Molecular Electride Mg₄O₃: Structure, Bonding and Nonlinear Optical Properties

M. Kulichenko, N. Fedik, K. V. Bozhenko, A. I. Boldyrev

Chem. Eur. J, 2019, 25, 5311-5315