About
46
Publications
10,040
Reads
How we measure 'reads'
A 'read' is counted each time someone views a publication summary (such as the title, abstract, and list of authors), clicks on a figure, or views or downloads the full-text. Learn more
853
Citations
Introduction
Tech enthusiast and a researcher passionate about solving scientific challenges on the intersection of ML, computational chemistry and material science.
Current institution
Publications
Publications (46)
The field of data-driven chemistry is undergoing an evolution, driven by innovations in machine learning models for predicting molecular properties and behavior. Recent strides in ML-based interatomic potentials have paved the way for accurate modeling of diverse chemical and structural properties at the atomic level. The key determinant defining M...
The growing interest in machine learning (ML) tools within chemistry and material science stems from their novelty and ability to predict properties almost as accurately as underlying electronic structure calculations or experiments. Transition path sampling (TPS) offers a practical way to explore transition routes between metastable minima such as...
Catalyzed by enormous success in the industrial sector, many research programs have been exploring data-driven, machine learning approaches. Performance can be poor when the model is extrapolated to new regions of chemical space, e.g., new bonding types, new many-body interactions. Another important limitation is the spatial locality assumption in...
We present NEXMD version 2.0, the second release of the NEXMD (Nonadiabatic EXcited-state Molecular Dynamics) software package. Across a variety of new features, NEXMD v2.0 incorporates new implementations of two hybrid quantum-classical dynamics methods, namely, Ehrenfest dynamics (EHR) and the Ab-Initio Multiple Cloning sampling technique for Mul...
Extended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) in its most recent shadow potential energy version has been implemented in the semiempirical PyTorch-based software PySeQM. The implementation includes finite electronic temperatures, canonical density matrix perturbation theory, and an adaptive Krylov subspace approximation for the...
![Figure 2. Total energy in MD trajectories of [GS + 2H] 2+ system with...](profile/Maksim-Kulichenko/publication/368923005/figure/fig1/AS:11431281123739209@1677797114539/Total-energy-in-MD-trajectories-of-GS-2H-2-system-with-a-dt01-fs-and-b-dt07_Q320.jpg)
Extended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) in its most recent shadow potential energy version has been implemented in the semiempirical PyTorch-based software PySeQM. The implementation includes finite electronic temperatures, canonical density matrix perturbation theory, and an adaptive Krylov Subspace Approximation for the...
Machine learning (ML) is becoming a method of choice for modelling complex chemical processes and materials. ML provides a surrogate model trained on a reference dataset that can be used to establish a relationship between a molecular structure and its chemical properties. This Review highlights developments in the use of ML to evaluate chemical pr...
In modern chemical and biochemical studies, special attention is paid to molecular systems capable of generating nitric oxide (NO), which is one of the most important signalling molecules in the body and can trigger a whole cascade of reactions. Despite the importance of this molecule, the mechanisms of its formation in living organisms remain a su...
![(A) Growth scheme for [M6Ge16]⁴⁻ (E=Zn or Cd); (B) Crystal structure of...](publication/353529589/figure/fig1/AS:11431281245098350@1716059641613/AGrowth-scheme-for-M6Ge16-EZn-or-Cd-BCrystal-structure-of-Zn6Ge16_Q320.jpg)
![(A) Structure [Au2Sb16]⁴⁻ cluster given by thermal ellipsoid plot (50 %...](publication/353529589/figure/fig2/AS:11431281245098352@1716059645228/AStructure-Au2Sb16-cluster-given-by-thermal-ellipsoid-plot-50-probability_Q320.jpg)
![(A) Structures for biphenyl C12H10, [PhCB11H11]⁻, and [CB11H11]2²⁻....](publication/353529589/figure/fig4/AS:11431281245098356@1716059650922/AStructures-for-biphenyl-C12H10-PhCB11H11-and-CB11H112-BInduced-magnetic_Q320.jpg)
![(A) Overall structure and concentric layer of [Sn@Cu12@Sn20]¹²⁻...](publication/353529589/figure/fig5/AS:11431281245098358@1716059652766/AOverall-structure-and-concentric-layer-of-SnCu12Sn20-cluster-BBonding_Q320.jpg)
Synthetic exploration and theoretical characterization of metal clusters are actively developing branches of modern inorganic chemistry. Advances in these areas constantly expand the rich structural diversity of viable species, allowing a detailed study of the fundamental characteristics of bench‐stable compounds. In this minireview, we summarize r...
Machine learning (ML) is quickly becoming a premier tool for modeling chemical processes and materials. ML-based force fields, trained on large data sets of high-quality electron structure calculations, are particularly attractive due their unique combination of computational efficiency and physical accuracy. This Perspective summarizes some recent...
After more than 150 years since the Kekule's conceptualization of the benzene structure, this small hexagonal hydrocarbon indubitably remains the most prototypical example of aromaticity. Recent developments revealed that aromaticity is not limited by canonical carbon, hydrogen, or nearby elements but also covers almost all periodic table. Moreover...
![Synthesis of heterobimetallic [RuPd2]⁺ complexes](publication/346386538/figure/fig3/AS:11431281182915232@1692623310807/Synthesis-of-heterobimetallic-RuPd2-complexes_Q320.jpg)
Following an ongoing interest in the study of transition metal complexes with exotic bonding networks, we report herein the synthesis of a family of heterobimetallic triangular clusters involving Ru and Pd atoms. These are the first examples of trinuclear complexes combining these nuclei. Structural and bonding analyses revealed both analogies and...
Until now, all B≡B triple bonds have been achieved by adopting two ligands in the L→B≡B←L manner. Herein, we report an alternative route of designing the B≡B bonds based on the assumption that by acquiring two extra electrons, an element with the atomic number Z can have properties similar to those of the element with the atomic number Z+2. Specifi...
We reply to the comment by S. Pan and G. Frenking who challenged our interpretation of the Na⁻:→BH3 dative bond in the recently synthesized NaBH3⁻ cluster. Our conclusion remains the same as that in our original paper (https://doi.org/10.1002/anie.201907089 and https://doi.org/10.1002/ange.201907089). This conclusion is additionally supported by th...
Single-atom catalysis is the ultimate approach in catalysis science which implies the utilization of a catalyst is as efficient as it gets.
In this paper we suggest a new type of a single-atom (or single-defect) catalyst – MgO with periodic defects on the (001) surface – which possesses noticeable non-linear optical properties. Periodicity of thes...
We reply to the comment by S. Pan and G. Frenking who challenged our interpretation of the Na−:→BH3 dative bond in the recently synthesized NaBH3− cluster. Our conclusion remains the same as that in our original paper (https://doi.org/10.1002/anie.201907089 and https://doi.org/10.1002/ange.201907089). This conclusion is additionally supported by th...
Correction for ‘Can aromaticity be a kinetic trap? Example of mechanically interlocked aromatic [2-5]catenanes built from cyclo[18]carbon’ by Nikita Fedik et al. , Chem. Commun. , 2020, 56 , 2711–2714.
![Structure of [Sn@Cu12@Sn20]¹²⁻ cluster, showing the three concentric...](publication/338118810/figure/fig1/AS:11431281245407891@1716166513249/Structure-of-SnCu12Sn20-cluster-showing-the-three-concentric-structural-layers_Q320.jpg)
![Magnetic response properties of [Sn@Cu12@Sn20]¹²⁻, showing the...](publication/338118810/figure/fig3/AS:11431281245399402@1716166513812/Magnetic-response-properties-of-SnCu12Sn20-showing-the-isotropic-averaged-term_Q320.jpg)
![Magnetic response properties of the multilayer [Sn@Cu12@Sn20]¹²⁻...](publication/338118810/figure/fig5/AS:11431281245399403@1716166514519/Magnetic-response-properties-of-the-multilayer-SnCu12Sn20-cluster-and-benzene_Q320.jpg)
Structural characterization of the discrete [Sn@Cu12@Sn20]¹²⁻ cluster exposed a fascinating architecture composed of three concentric structural layers in which an endohedral Sn atom is enclosed in a Cu12 icosahedron, which in turn is embedded in an Sn20 dodecahedron. Herein, the possibility of sustaining aromatic behavior for this prototypical mul...
Unusual stability of cyclo[18]carbon arising from its aromaticity might be used to provide kinetic trapping needed in design of interlocked systems. Kinetic barrier separating interlocked rings and chemically bonded complex...
The most characteristic feature for planar π-aromatics is the ability to sustain a long-range shielding cone under a magnetic field oriented in a specific direction. In this article we show that similar magnetic responses can be found in σ-aromatic and spherical aromatic systems. For [Au13]5+ long-range characteristics of the induced magnetic field...
We report a Na:⁻→B dative bond in the NaBH3⁻ cluster, which was designed on the principle of minimum‐energy rupture, prepared by laser vaporization, and characterized by a synergy of anion photoelectron spectroscopy and electronic structure calculations. The global minimum of NaBH3⁻ features a Na−B bond. Its preferred heterolytic dissociation confo...
Among the diversity of new materials, two-dimensional crystal structures attract significant attention of broad scientific community due to its promising applications in nanoscience. In this work we predicted a novel two-dimensional ferromagnetic boron material which has been exhaustively studied with the DFT methods. The relaxed structure of 2D-B6...
Alkalid als Lewis-Base: Das Lewis-Säure/Base-Addukt NaBH3⁻ wurde hergestellt und durch Anionen-Photoelektronenspektroskopie charakterisiert. Na⁻ fungiert als Lewis-Base, die eine gerichtete koordinative chemische Bindung mit BH3 bildet.
Abstract
We report a Na:⁻→B dative bond in the NaBH3⁻ cluster, which was designed on the principle of minimum-en...
Using the DFT methods, we computationally predict the stability of cage compounds E4nRn (E = B, C; R = H, F; n = 4, 8, 12, 24) based on Platonic bodies and Archimedean polyhedrons in which all vertices are replaced by tetrahedral E4R fragments. Cage compounds B60R12 and C60 with pyramidal units B5R or C5 are also examined and it is shown that only...
Das erste gemischte In/Sb‐Zintl‐Anion, ein Cluster, der effektiv als [Sb@In8Sb12]⁴⁻ auftritt, aber in Wirklichkeit eine 1:1‐Mischung aus [Sb@In8Sb12]³⁻ and [Sb@In8Sb12]⁵⁻ darstellt, wurde synthetisiert und strukturell charakterisiert, wie Z. M. Sun et al. in ihrer Zuschrift (DOI: 10.1002/ange.201904109) berichten. Das Tri‐Anion zeigt perfekte Th‐Sy...
The first mixed In/Sb Zintl anion, a cluster that effectively appears as [Sb@In8Sb12]⁴⁻, but actually is a 1:1 mixture of [Sb@In8Sb12]³⁻ and [Sb@In8Sb12]⁵⁻, has been synthesized and structurally characterized, as shown by Z. M. Sun et al. in their Communication (DOI: 10.1002/anie.201904109). The tri‐anion features perfect Th symmetry and contains e...
![Structures of [M@E12]q− and [E@M12@E20]q− with Ih symmetry, and...](publication/332598980/figure/fig1/AS:11431281244722874@1715992478767/Structures-of-ME12q-and-EM12E20q-with-Ih-symmetry-and-Ti8C12-and-C20H12-with_Q320.jpg)
![Structures of the [Sb@In8Sb12]q− core in the two components of the...](publication/332598980/figure/fig2/AS:11431281244722875@1715992479157/Structures-of-the-SbIn8Sb12q-core-in-the-two-components-of-the-anionic-cluster-in-1_Q320.jpg)
![Gas‐phase potential energy surface of the [Sb@In8Sb12]⁵⁻ cluster.](publication/332598980/figure/fig5/AS:11431281244696052@1715992480315/Gas-phase-potential-energy-surface-of-the-SbIn8Sb12-cluster_Q320.jpg)
We report the characterization of the compound [K([2.2.2]crypt)]4[In8Sb13], which proves to contain a 1:1 mixture of [Sb@In8Sb12]³⁻ and [Sb@In8Sb12]⁵⁻. The tri‐anion displays perfect Th symmetry, the first completely inorganic molecule to do so, and contains eight equivalent In³⁺ centers in a cube. The gas‐phase potential energy surface of the pent...
Investigations of inorganic anion SO4²⁻ interactions with water are crucial for understanding the chemistry of its aqueous solutions. Modern computational techniques allow to perform molecular-level research of solute-solvent interaction which, in turn, makes it possible to provide certain data on many properties dependent on the number of solvent...
We report the characterization of the compound [K(2.2.2)‐crypt]4[In8Sb13], which proves to contain a 1:1 mixture of [Sb@In8Sb12]3− and [Sb@In8Sb12]5−. The tri‐anion displays perfect Th (pyritohedral) symmetry, the first completely inorganic molecule to do so, and contains eight equivalent In3+ centers in a cube. The gas‐phase potential energy surfa...
Growing demands of material science and, in particular, in the field of nonlinear optics (NLO) encourage us to look for stable highly polarizable molecules with excess diffuse electrons. An unusual class of compounds called electrides comply with these requirements. Many attempts have been made, yet only few electrides have been synthesized as soli...
Amidst the general bonding patterns designed to explain stability aromaticity has leading role. Going far away beyond classic notion of organic chemistry aromaticity was proven to be a useful tool to decipher stability of many clusters, all-metal compounds and solid states. Here we present chemical bonding model for recently synthesized highly aest...
![Figure 2. Structures of the [Sb@In 8 Sb 12 ] qÀ core in the two...](profile/Chao-Liu-118/publication/366398894/figure/fig1/AS:11431281108239238@1671435935700/Structures-of-the-SbIn-8-Sb-12-qA-core-in-the-two-components-of-the-anionicc-luster_Q320.jpg)
We report the characterization of the compound [K([2.2.2]crypt)] 4 [In 8 Sb 13 ], whichp roves to contain a1 :1 mixture of [Sb@In 8 Sb 12 ] 3À and [Sb@In 8 Sb 12 ] 5À .T he tri-anion displays perfect T h symmetry,t he first completely inorganic molecule to do so,and contains eight equivalent In 3+ centers in ac ube.T he gas-phase potential energy s...
Coronene is known in chemistry as an aromatic or even superaromatic molecule while it has 24 π-electrons which does not conform to the 4n+2 Huckel’s rule. Chemical bonding description of it is not settled in chemistry and five models were reported in the literature. According to our model, coronene has two concentric π-systems responsible for aroma...
The goal of present work is the quantum chemical study of NO donation mechanism in dinitrobenzofuroxan aryl derivative. Mechanisms of its structural non-rigidity (1,3-N-oxidic and Boulton-Katritzky rearrangements) and minimum energy pathways of NO donation under the action of sulfanyl radical SH· were considered in details. DFT calculations were pe...
[Figure not available: see fulltext.] The mechanisms of pyrrolidine and cyclopentyl anion formation in the ethene addition reactions to allyl anion and azomethine ylide, as well as to their derivatives with π-electron-donating and π-electron-withdrawing substituents was studied for a wide range of systems by ab initio calculations using the MP2/6-3...
For the first time 10-dimethylamino derivatives of benzo[h]quinoline 6 and benzo[h]quinazoline 7a-e as mixed analogues of archetypical 1,8-bis(dimethylamino)naphthalene ("proton sponge") 1 and quino[7,8-h]quinoline 2a have been examined. Similar to 1 and 2, compounds 6 and 7 display rather high basicity forming chelated monocations. At the same tim...
Principal differences in the interaction mechanisms of alkaloid berberine with primary and secondary amines were investigated experimentally and by quantum-chemical calculations according to density functional theory (DFT/B3LYP) with 6-31G** basis set. The nucleophilic substitution of 9-metoxy group with primary amine was shown to proceed through a...
Quantum-chemical calculations according to DFT with UB3LYP functional in the 6-311++G** basis set, and accounting for solvation effects by the polarized continuum method were used to study the mechanisms of thiol-induced fragmentation of unsubstituted and annulated furoxans with the elimination of nitrogen(II) oxide. A preference for NO formation a...
It has been shown experimentally (by NMR spectroscopy and X-ray structural analysis) and theoretically (by quantum-chemical calculations according to DFT with B3LYP/6-31G* basis set) that the cycloaddition of [3]dendralene derivatives to nitrobenzodifuroxan and dinitrobenzofuroxan occurs by a stepwise mechanism with a σ-complex as intermediate. It...
Questions
Questions (3)
Dear all,
I have been wondering how important is to do a wave function stability checks for transition states. I understand that they are necessary to check whether the structure is a true ground state or there is some lower state. As far as I see, most of TSs correspond to the formation/cleavage of bond/bonds so we might expect. for example, formation of range-separated bi-radicals which are not described well by single-reference approaches such as DFT, so they will be unstable per se. What should be done to get credible TS structure and energetics in that case? Should one use only multi-reference approach for such reaction pathways or DFT might be still suitable?
I would appreciate any suggestions, comments or references.
Thank you for your time,
Nikita.
Dear colleagues,
I am trying to search for boron-aluminum clusters global minima using GMIN code developed by Wales group. Could anyone help me please with the input file? If there are alternatives which could be easier to use, I would also be happy to learn about them.
I would appreciate any help with this topic.
Nikita.
