Publications
Publications prior to independent career at the University of Oklahoma
61) The approximate second order coupled-cluster method based on a size-consistent Brillouin-Wigner partitioning
Dittmer L.B., Tkachenko N.V., and Head-Gordon M.
ChemRxiv, 2025, 10.26434/chemrxiv-2025-wqp98.
60) 2D p‐Block Main Group Phthalocyanine Monolayers
Wang C., Tkachenko N.V., Song B., and Yang L.-M.
Adv. Energy Mater., 2025, 2502472.
59) Beyond real: Alternative unitary cluster Jastrow models for molecular electronic structure calculations on near-term quantum computers
Tkachenko N.V., Ren H., Billings W.M., Tomann R., Whaley K.B., and Head-Gordon M.
ArXiv, 2025, 2505.10963.
58) Mechanistic Studies of Oxidative Degradation in Diamine-Appended Metal–Organic Frameworks Exhibiting Cooperative CO2 Capture
Xiong S., Sterling A., Tkachenko N.V., Reyes R.-D., Tsai H., Lee J., Chen Y., Wang Y., Dods M.,
Lu D., Zhu Z., Börgel J., Kim J.W., Schmeiser A., Meng J., Furukawa H., Peters A., McCloskey B., Reimer J., Weston S., Head-Gordon M., and Long J.
J. Am. Chem. Soc., 2025, doi:10.1021/jacs.5c07551.
57) An Error Mitigated Non-Orthogonal Quantum Eigensolver via Shadow Tomography
Ren H., Zhang Y., Billings W.M., Tomann R., Tkachenko N.V., Head-Gordon M., and Whaley K.B.
ArXiv, 2025, 2504.16008.
56) An ab-initio study of two-dimensional MSeO3 (M= Ru, Rh, Pd and Pt) with high Néel-temperature intrinsic antiferromagnetism, negative Poisson's ratio and photocatalytic properties
Long D.B., Sun Y., Wang X., You C., Zou R., Yin T., Chen Y., Tkachenko N.V., Head-Gordon M., and Peng S.
Int. J. Hydrogen Energy, 2025, 116, 54-63.
55) Computational Optimization of Room Temperature Usable Capacity for Hydrogen Storage in MFU-4-Type Metal–Organic Frameworks via Pairwise Metal Substitutions
Tkachenko N.V., Yabuuchi Y., Carsch K.M., Furukawa H., Long J.R., and Head-Gordon M.
J. Phys. Chem. C, 2025, 129, 1, 167–178.
54) High-Temperature Carbon Dioxide Capture in a Porous Material with Terminal Zinc–Hydride Sites
Rohde R.C., Carsch K.M., Dods M.N., Jiang H.Z.H., McIsaac A.R., Klein R.A., Kwon H., Karstens S.L., Wang Y., Huang A.J., Taylor J.W., Yabuuchi Y.,
Tkachenko N.V., Meihaus K.R., Furukawa H., Yahne D.R., Bustillo K.C., Minor A.M., Reimer J.A., Head-Gordon M., Brown C.M., and Long J.R.
Science, 2024, 386, 814-819.
Highlighted in C&EN, C&EN molecule of the year pool, Science perspectives, and UC Berkeley News.
53) Smooth dispersion is physically appropriate: Assessing and amending the D4 dispersion model
Tkachenko N.V., Dittmer L.B., Tomann R., and Head-Gordon M.
J. Phys. Chem. Lett., 2024, 15, 10629–10637.
Featured on Supplementary Cover Page.
52) Smoother Semiclassical Dispersion for Density Functional Theory via D3S: Understanding and Addressing Unphysical Minima in the D3 Dispersion Correction Model
Tkachenko N.V. and Head-Gordon M.
J. Chem. Theory Comput., 2024, 20, 9741–9753
51) Copper Complexation of Rosarin: Formation of a Bis-copper Rosarin and a Mono-copper Linear Tridipyrrin
Lv X., Qian L., Tkachenko N.V., Zhang T., Qiu F., Aratani N., Ikeue T., Pan J., and Xue S.
Dalton Trans., 2024, 53, 16879–16884.
50) Cobalt-complexed acetylenic tetrads, a molecular scaffold for quadruple ionic functionalization reactions
Melikyan G.G., Babayans N., Kalpakyan N., Herrera C., Rublev P., Tkachenko N.V., and Boldyrev A.I.
Organometalics, 2024, 43, 1964–1987.
49) Geometric Tuning of Coordinatively Unsaturated Copper (I) Sites in Metal–Organic Frameworks for Ambient-Temperature Hydrogen Storage
Yabuuchi Y., Furukawa H., Carsch K.M., Klein R.A., Tkachenko N.V., Huang A.J., Cheng Y., Taddei K.M., Novak E., Brown C.M., Head-Gordon M., and Long J.R.
J. Am. Chem. Soc., 2024., 146, 22759–22776.
48) Conical Intersections at Interfaces Revealed by Phase-Cycling Interface-Specific Two-Dimensional Electronic Spectroscopy (i2D-ES)
Huang-Fu Z.-C., Tkachenko N.V., Qian Y., Zhang T., Brown J., Harutyunyan A., Chen G., and Rao Y.
J. Am. Chem. Soc., 2024., 146, 20996–21007.
47) Conflicting Aromaticity in Trirhodium(I) Rosarin
Xue S., Tkachenko N.V., Wu F., Lv X., Liu N., Muñoz-Castro A., Ueno S., Matsuo K., Kuzuhara D., Aratani N., Shen Z., Yamada H., Boldyrev A.I., and Qiu F.
Inorg. Chem., 2024, 63, 11494–11500.
46) Quantum Davidson Algorithm for Excited States
Tkachenko N.V., Zhang Y., Cincio L., Boldyrev A.I., Tretiak S., and Dub P.A.
Quantum Sci. Technol., 2024, 9, 035012.
45) Two-dimensional bimetal-embedded expanded phthalocyanine monolayers: a class of multifunctional materials with fascinating properties
Long D.B., Tkachenko N.V., Feng Q., Li X., Boldyrev A.I., Yang J., and Yang L.M.
Adv. Funct. Mater., 2024, 34, 2313171.
44) Neural Network Atomistic Potentials for Global Energy Minima Search in Carbon Clusters
Tkachenko N.V., Tkachenko A.A., Nebjen B., Tretiak S., and Boldyrev, A.I.
Phys. Chem. Chem. Phys., 2023, 25, 21173-21182
Featured on Inside Cover Page.
Highlighted as 2023 PCCP HOT Articles.
43) On the existence of CO32− microsolvated clusters: a theoretical study
Rublev P., Tkachenko N.V., Dub P.A., and Boldyrev, A.I.
Phys. Chem. Chem. Phys., 2023, 25, 14046-14055.
42) A Branch of Zintl Chemistry: Metal Clusters of Group 15 Elements
Xu Y.H., Tkachenko N.V., Muñoz-Castro A., Boldyrev, A.I., Sun Z.M.
In In Atomically Precise Nanochemistry, 2023, Wiley, pp. 395-422. (DOI: 10.1002/9781119788676.ch13, Invited Chapter)
41) Overlapping electron density and the global delocalization of π-aromatic fragments as the reason of conductivity of the biphenylene network
Rublev P., Tkachenko N.V., Boldyrev A.I.
J. Comput. Chem., 2023, 44, 168-178.
40) Tinning the Carbon: Hydrostannanes Strike Back
Rublev P., Tkachenko N.V., Pozdeev A.S., Boldyrev A.I.
Dalton Trans., 2023, 52, 29-36.
Featured on the Front Cover Page .
Highlighted in themed collection: Dalton Transactions HOT Articles.
39) Advances in Cluster Bonding: Bridging Superatomic Building Blocks via Intercluster Bonds
Tkachenko N.V., Sun Z.M., Boldyrev A.I., Munoz-Castro A.
In Atomic Clusters with Unusual Structure, Bonding and Reactivity, 2023, Elsevier pp 321-332 (DOI: 10.1016/B978-0-12-822943-9.00010-3, Invited Chapter).
38) The Source of Proton in the Noyori–Ikariya Catalytic Cycle
Tkachenko N.V., Rublev P., Dub P.A.
ACS Catal., 2022, 12, 13149–13157.
37) Ultralight Supertetrahedral Aluminum: Stability at Various Temperatures
Getmanskii I.V., Koval V.V., Tkachenko N.V., Zaitsev S.A., Boldyrev A.I., Minyaev, R. M.
MRS Bull., 2023, 48, 207-213.
36) Sn368‒: A 2.7 nm Naked Aromatic Tin Rod
Tkachenko N.V., Chen W.X., Morgan H.W.T., Muñoz-Castro A., Boldyrev A.I., Sun Z.M.
Chem. Commun., 2022, 58, 6223-6226
Highlighted in ChemViews Magazine.
35) Performance Analysis of CP2K Code for Ab Initio Molecular Dynamics on CPUs and GPUs
Yokelson D., Tkachenko N.V., Robey R., Li Y.W., Dub P.A.
J. Chem. Inf. Model., 2022, 62, 2378-2386.
Featured on the Inside Cover Page .
Highlighted in the Los Alamos National Laboratory Research Highlights .
34) Symmetry Collapse due to the Presence of Multiple Local Aromaticity in Ge244-
Xu H.L., Tkachenko N.V., Szczepanik D., Popov I.A., Muñoz-Castro A., Boldyrev A.I., Sun Z.M.
Nat. Commun., 2022, 13, 2149.
33) Superalkali Coated Rydberg Molecules
Tkachenko N.V., Rublev P., Boldyrev A.I., Lehn J.M.
Front. Chem., 2022, 10:880804, DOI: 10.3389/fchem.2022.880804.
32) Ruthenium-mediated assembly and enhanced stability of heterometallic polystannides [Ru2Sn19]4‒ and [Ru2Sn20]6‒
Chen W.X., Tkachenko N.V., Munoz-Castro A., Boldyrev A.I., Sun Z.M.
Nano Res., 2022, 15, 5705–5711.
31) Electronic isomerism (electromerism) of 6,8-di-tert-butyl-3H-phenoxazin-3-one oxime radical
Minkin V.I., Ivakhnenko E.P., Knyazev P.A., Starikov A.G., Demidov O.P., Tkachenko N.V., Boldyrev A.I.
Russ. Chem. Bull., 2022, 1, 30-37.
30) Synthesis and structure of binary copper/silver–arsenic clusters derived from Zintl ion As73–
Zhang W.Q.,Tkachenko N.V., Qiao L., Boldyrev A.I., Sun Z.M.
Chin. J. Chem., 2022, 40, 65-70.
29) Occurrence of Double Bond in π-Aromatic Rings: An Easy Way to Design Doubly Aromatic Carbon-Metal Structures
Tkachenko N.V., Munoz-Castro A., Boldyrev A.I.
Molecules, 2021, 26, 7232.
28) DFT Study of Microsolvated [NO3·(H2O)n]− (n = 1–12) Clusters and Molecular Dynamics Simulation of Nitrate Solution
Tkachenko N.V., Tkachenko A.A., Kulyukin V.A., Boldyrev A.I.
J. Phys. Chem. A, 2021, 40, 8899–8906
27) Bridging Aromatic/Antiaromatic Units. Recent Advances in Aromaticity and Antiaromaticity in Main-group and Transition-metal Clusters From Bonding and Magnetic Analyses
Tkachenko N.V., Popov I.A., Kulichenko M., Fedik N., Sun Z.M., Munoz-Castro A., and Boldyrev A.I.
Eur. J. Inorg. Chem., 2021, 41, 4239-4250.
26) Ternary aromatic and anti-aromatic clusters derived from the hypho species [Sn2Sb5]3-
Xu Y.H., Tkachenko N.V., Popov I.A., Qiao L., Munoz-Castro A., Boldyrev A.I., and Sun Z.M.
Nat. Commun., 2021, 12, 4465.
25) Mechanism of Potassium tert-Butoxide-Catalyzed Ketones Hydrogenation in the Solution Phase
Dub P.A., and Tkachenko N.V.
J. Phys. Chem. A, 2021, 125, 5726-5737.
24) Correlation-Informed Permutation of Qubits for Reducing Ansatz Depth in VQE
Tkachenko N.V., Sud J., Zhang Y., Tretiak S., Anisimov P.M., Arrasmith A.T., Coles P.J., Cincio L., and Dub P.A.
PRX Quantum, 2021, 2, 020337.
23) Spherical aromaticity in inorganic chemistry
Kulichenko M., Fedik N., Tkachenko N.V., Munoz-Castro A., Sun Z.M., Boldyrev A.I.
In Aromaticity: Modern Computational Methods and Applications, 2021, Ed. Israel Fernandez, Elsevier, ISBN: 9780128227237, pp. 447-488. (Invited Chapter)
22) Enantioselectivity in the Noyori-Ikariya Asymmetric Transfer Hydrogenation of Ketones
Dub P.A., Tkachenko N.V., Vyas V.K., Wills M., Smith J.S., Tretiak S.
Organometallics, 2021, 40, 1402-1410.
21) [Sn8]6--bridged mixed-valence Zn(I)/Zn(II) in {[K2ZnSn8(ZnMes)]2}4- Inverse Sandwich-Type Cluster Supported by ZnI-ZnI Bond
Xu H.L., Tkachenko N.V., Munoz-Castro A., Boldyrev A.I., and Sun Z.M.
Angew. Chem. Int. Ed., 2021, 60, 9990-9995.
20) Novel Strongly Correlated Europium Superhydrides
Semenok D.V., Zhou D., Kvashnin A.G., Huang X., Galasso M., Kruglov I.A., Ivanova A.G., Gavriliuk A.G., Chen W.,
Tkachenko N.V., Boldyrev A.I., Troyan I., Oganov A.R., and Cui T.
J. Phys. Chem. Lett., 2021, 12, 32-40.
19) A sandwich-type cluster containing Ge@Pd3 planar fragment flanked by aromatic nonagermanide caps
Xu H.L., Tkachenko N.V., Wang Z.C., Chen W.X., Qiao L., Muñoz-Castro A., Boldyrev A.I., and Sun Z.M.
Nat. Commun., 2020, 11, 5286.
Editor's Highlight in Nature Communications journal.
18) Dibridged, Monobridged, Vinylidene-Like, and Linear Structures for the Alkaline Earth Dihydrides Be2H2, Mg2H2, Ca2H2, Sr2H2, and Ba2H2. Proposals for Observations
Narendrapurapu B.S., Bowman M.C., Xie Y., Schaefer III H.F., Tkachenko N.V., Boldyrev A.I., and Li G.
Inorg. Chem., 2020, 59, 10404-10408.
17) σ-Aromaticity-Induced Stabilization of Heterometallic Supertetrahedral Clusters [Zn6Ge16]4- and [Cd6Ge16]4-
Xu H.L., Popov I.A., Tkachenko N.V., Wang Z.C., Munoz-Castro A., Boldyrev A.I., and Sun Z.M.
Angew. Chem. Int. Ed., 2020, 59, 17286-17290.
16) All-Metal σ-Antiaromaticity in Dimeric Cluster Anion {[CuGe9Mes]2}4-
Wang Z.C., Tkachenko N.V., Qiao L., Matito E., Munoz-Castro A., Boldyrev A.I., and Sun Z.M.
Chem. Commun., 2020, 56, 6583-6586.
15) Stability, electronic, and optical properties of two-dimensional phosphoborane
Steglenko D.V., Tkachenko N.V., Boldyrev A.I., Minyaev R.M. and Minkin V.I.
J. Comp. Chem., 2020, 41, 1456-1463.
14) Spherical aromaticity of all-metal [Bi@In8Bi12]3-/5- clusters
Tkachenko N.V., Zhang X.W., Qiao L., Shu C.C., Steglenko D., Munoz-Castro A., Sun Z.M. and Boldyrev A.I.
Chem. Eur. J., 2020, 26, 2073-2079.
13) Computational Prediction of the Low Temperature Ferromagnetic Semiconducting Two-Dimensional SiN Monolayer
Tkachenko N.V., Song B., Steglenko D., Minyaev R.M., Yang L.M. and Boldyrev A.I.
Phys. Status Solidi B, 2019, 257, 1900619.
12) Superoctahedral Two-Dimensional Metallic Boron with Peculiar Magnetic Properties
Tkachenko N.V., Steglenko D., Fedik N., Boldyreva N.M., Minyaev R.M., Minkin V. I. and Boldyrev A.I.
Phys. Chem. Chem. Phys., 2019, 21, 19764-19771.
Featured as 2019 PCCP HOT Articles
11) Record Low Ionization Potentials of Alkali Metal Complexes with Crown Ethers and Cryptands
Tkachenko N.V., Sun Z.M. and Boldyrev A.I.
ChemPhysChem, 2019, 20, 2060-2062.
Highlighted as Very Important Paper.
Featured on the Front Cover Page .
The cover profile could be found here.
Highlighted in ChemViews Magazine.
10) Multiple Local σ-Aromaticity of the Nonagermanide Clusters
Tkachenko N.V. and Boldyrev A.I.
Chem. Sci., 2019, 10, 5761-5765.
9) Structure and Bonding in [Sb@In8Sb12]3- and [Sb@In8Sb12]5-
Liu C., Tkachenko N.V., Popov I.A., Fedik N., Min X., Xu C.-Q., Li J., McGrady J. E., Boldyrev A.I. and Sun Z.M.
Angew. Chem. Int. Ed., 2019, 58, 8367-8371.
Featured on the Inside Cover Page
8) Chemical bonding analysis of excited states using the adaptive natural density partitioning method
Tkachenko N.V. and Boldyrev A.I.
Phys. Chem. Chem. Phys., 2019, 21, 9590-9596.
7) Optical Stability of 1,1′-Binaphthyl Derivatives
Tkachenko N.V. and Scheiner S.
ACS Omega, 2019, 4, 6044-6049.
6) Transition Metal Catalyzed Aerobic Asymmetric Coupling of 2-Naphthols
Tkachenko N.V. and Bryliakov K.P.
Mini Rev. Org. Chem., 2019, 16, 392-398.
5) Configurational Stability of 1,1′-Bi-2-naphthol in Superacid System HSO3F–SbF5–SO2ClF
Salnikov G.E., Genaev A.M., Shernyukov A.V., Zhu Z., Tkachenko N.V. and Koltunov K.Y.
Russ. J. Org. Chem., 2018, 54, 792-794.
4) Effect of Different Carboxylic Acids on the Aromatic Hydroxylation with H2O2 in the Presence of an Iron Aminopyridine Complex
Tkachenko N.V., Lyakin O.Yu., Zima A.M., Talsi E.P. and Bryliakov K.P.
J. Organomet. Chem., 2018, 871, 130-134.
3) Direct Evaluation of the Reactivity of Nonheme Iron(V)-Oxo Intermediates toward Arenes
Lyakin O.Y., Zima A.M., Tkachenko N.V., Bryliakov K.P. and Talsi E.P.
ACS Catal., 2018, 8, 5255-5260.
2) Highly Efficient Aromatic C-H Oxidation with H2O2 in the Presence of Iron Complexes of the PDP Family
Tkachenko N.V., Ottenbacher R.V., Lyakin O.Yu., Zima A.M., Samsonenko D.G. and Talsi E.P., Bryliakov K.P.
ChemCatChem., 2018, 10, 4052-4057.
1) Highly Efficient Asymmetric Aerobic Oxidative Coupling of 2-Naphthols in the Presence of Bioinspired Iron Aminopyridine Complexes
Tkachenko N.V., Lyakin O.Yu., Samsonenko D.G., Talsi E.P. and Bryliakov K.P.
Catal. Comm., 2018, 104, 112-117.
