| Extending machine learning beyond interatomic potentials for predicting molecular properties N Fedik, R Zubatyuk, M Kulichenko, N Lubbers, JS Smith, B Nebgen, ... Nature Reviews Chemistry 6 (9), 653-672, 2022 | 100 | 2022 |
| The rise of neural networks for materials and chemical dynamics M Kulichenko, JS Smith, B Nebgen, YW Li, N Fedik, AI Boldyrev, ... The Journal of Physical Chemistry Letters 12 (26), 6227-6243, 2021 | 74 | 2021 |
| Uncertainty-driven dynamics for active learning of interatomic potentials M Kulichenko, K Barros, N Lubbers, YW Li, R Messerly, S Tretiak, ... Nature Computational Science 3 (3), 230-239, 2023 | 66 | 2023 |
| Can aromaticity be a kinetic trap? Example of mechanically interlocked aromatic [2-5] catenanes built from cyclo [18] carbon N Fedik, M Kulichenko, D Steglenko, AI Boldyrev Chemical Communications 56 (18), 2711-2714, 2020 | 62 | 2020 |
| Hydrated Sulfate Clusters SO42–(H2O)n (n = 1–40): Charge Distribution Through Solvation Shells and Stabilization M Kulichenko, N Fedik, KV Bozhenko, AI Boldyrev The Journal of Physical Chemistry B 123 (18), 4065-4069, 2019 | 43 | 2019 |
| σ-Aromaticity in the MoS2 Monolayer M Kulichenko, AI Boldyrev The Journal of Physical Chemistry C 124 (11), 6267-6273, 2020 | 31 | 2020 |
| Expansion of magnetic aromaticity criteria to multilayer structures: magnetic response and spherical aromaticity of matryoshka‐like cluster [Sn@ Cu12@ Sn20] 12− M Kulichenko, N Fedik, A Boldyrev, A Muñoz‐Castro Chemistry–A European Journal 26 (10), 2263-2268, 2020 | 29 | 2020 |
| High‐Resolution Photoelectron Imaging of IrB3−: Observation of a π‐Aromatic B3+ Ring Coordinated to a Transition Metal J Czekner, LF Cheung, GS Kocheril, M Kulichenko, AI Boldyrev, LS Wang Angewandte Chemie International Edition 58 (26), 8877-8881, 2019 | 28 | 2019 |
| Photoelectron Spectroscopy of Size-Selected Bismuth–Boron Clusters: BiBn– (n = 6–8) WJ Chen, M Kulichenko, HW Choi, J Cavanagh, DF Yuan, AI Boldyrev, ... The Journal of Physical Chemistry A 125 (31), 6751-6760, 2021 | 25 | 2021 |
| Inorganic Molecular Electride Mg4O3: Structure, Bonding, and Nonlinear Optical Properties M Kulichenko, N Fedik, KV Bozhenko, AI Boldyrev Chemistry–A European Journal 25 (20), 5311-5315, 2019 | 22 | 2019 |
| Two names of stability: Spherical aromatic or superatomic intermetalloid cluster [Pd3Sn8Bi6] 4− N Fedik, M Kulichenko, AI Boldyrev Chemical Physics 522, 134-137, 2019 | 21 | 2019 |
| Nexmd v2. 0 software package for nonadiabatic excited state molecular dynamics simulations VM Freixas, W Malone, X Li, H Song, H Negrin-Yuvero, R Pérez-Castillo, ... Journal of Chemical Theory and Computation 19 (16), 5356-5368, 2023 | 19 | 2023 |
| Bridging Aromatic/Antiaromatic Units: Recent Advances in Aromaticity and Antiaromaticity in Main‐Group and Transition‐Metal Clusters from Bonding and Magnetic Analyses NV Tkachenko, IA Popov, M Kulichenko, N Fedik, ZM Sun, ... European Journal of Inorganic Chemistry 2021 (41), 4239-4250, 2021 | 19 | 2021 |
| “Bottled” spiro-doubly aromatic trinuclear [Pd 2 Ru]+ complexes M Kulichenko, N Fedik, A Monfredini, A Muñoz-Castro, D Balestri, ... Chemical Science 12 (1), 477-486, 2021 | 19 | 2021 |
| Periodic F-defects on the MgO surface as potential single-defect catalysts with non-linear optical properties M Kulichenko, N Fedik, D Steglenko, RM Minyaev, VI Minkin, AI Boldyrev Chemical Physics 532, 110680, 2020 | 17 | 2020 |
| Double σ-Aromaticity in a Planar Zinc-Doped Gold Cluster: Au9Zn– M Kulichenko, WJ Chen, YY Zhang, CQ Xu, J Li, LS Wang The Journal of Physical Chemistry A 125 (21), 4606-4613, 2021 | 15 | 2021 |
| Probing copper-boron interactions in the Cu2B8− bimetallic cluster M Kulichenko, WJ Chen, HW Choi, DF Yuan, AI Boldyrev, LS Wang Journal of Vacuum Science & Technology A 40 (4), 2022 | 13 | 2022 |
| Synergy of semiempirical models and machine learning in computational chemistry N Fedik, B Nebgen, N Lubbers, K Barros, M Kulichenko, YW Li, ... The Journal of Chemical Physics 159 (11), 2023 | 10 | 2023 |
| Photoelectron Spectroscopy and Theoretical Study of Di-Copper–Boron Clusters: Cu2B3– and Cu2B4– AS Pozdeev, WJ Chen, HW Choi, M Kulichenko, DF Yuan, AI Boldyrev, ... The Journal of Physical Chemistry A 127 (22), 4888-4896, 2023 | 9 | 2023 |
| On the structures and bonding of copper boride nanoclusters, Cu2Bx–(x= 5–7) AS Pozdeev, WJ Chen, M Kulichenko, HW Choi, AI Boldyrev, LS Wang Solid State Sciences 142, 107248, 2023 | 5 | 2023 |
Nikita FedikStaff Scientist, Los Alamos National LaboratoryVerified email at lanl.gov