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Origin of Electric Field Dependence of the Charge Mobility and Spatial Energy Correlations in C60-Based Field Effect Transistors
Molecular Crystals and Liquid Crystals. 2014. Vol. 589. P. 18–28.
Fishchuk I. I., Kadasnchuk A., Novikov S. V., Ullah M., Genoe J., Sariciftci N. S., Sitter H., Bassler H.
We report on the influence of the lateral electric field on the charge mobility in organic field-effect transistors (OFET) based on C 60 films with multigrain morphology. The experimental data were quantitatively described using a recent analytical model by accounting for the strong local electric fields in a multigrain transistor channel and for the energy correlation effects. To rationalize the presence of a correlated disorder in a non-polar C 60 material, we show that randomly oriented permanent dipoles in organic gate dielectric layers can generate a significant dipolar disorder in an adjacent nonpolar semiconductor layer.
Тукачев Н. В., Bataev V., Abramenkov A. et al., Computational and Theoretical Chemistry 2016 No. 1080 P. 23–32
Electronic state calculations, such as equilibrium geometry parameters, harmonic vibrational frequencies and potential barriers to conformational transitions (as well as conformer energy differences in excited states), using ab initio methods, such as MP2, CCSD(T), CASSCF, CASPT2 and MRCI, were carried out on the formamide molecule in the ground (S0) and the lowest excited singlet (S1) ...
Added: October 14, 2026
Тукачев Н. В., Bataev V. А., Godunov I. А., Journal of Quantitative Spectroscopy and Radiative Transfer 2016 Vol. 177 P. 291–300
For conformers of the N-methylformamide (HCONHCH3) molecule, calculations of equilibrium geometry parameters, harmonic vibration frequencies, energy differences and potential barriers to conformational transitions were performed in the ground (S0) and lowest excited singlet (S1) and triplet (T1) electronic states. In the S0 state, the molecule exists in trans and cis stable conformations (having Cs symmetry). ...
Added: October 14, 2026
Тукачев Н. В., Bataev V. А., Godunov I. А., Journal of Quantitative Spectroscopy and Radiative Transfer 2017 Vol. 192 P. 30–41
For acetamide molecule (CH3CONH2) in the ground (S0) and lowest excited singlet (S1) and triplet (T1) electronic states calculations of equilibrium geometry parameters, harmonic vibrational frequencies and barriers to conformational transitions (also conformer energy differences in excited states) using following ab initio methods: MP2, CCSD(T), CASSCF, CASPT2 and MRCI were performed. One-, two- and three-dimensional ...
Added: October 14, 2026
Тукачев Н. В., Bataev V. A., Godunov I. A., Computational and Theoretical Chemistry 2017 Vol. 1113 P. 82–93
Equilibrium geometry parameters, harmonic vibrational frequencies and barriers to conformational transitions and conformer energy differences for N-methylacetamide (CH3CONHCH3) molecule in S0, S1 and T1 electronic states were calculated in MP2 (S0) and CASPT2 (S1, T1) levels of theory. It is known that there are two planar (or effectively planar) conformers of N-methylacetamide in the ground ...
Added: October 14, 2026
Тукачев Н. В., Maslennikov D., Sosorev A. et al., The Journal of Physical Chemistry Letters 2019 Vol. 10 No. 12 P. 3232–3239
Conformational space of polyphenylenevinylene oligomers is systematically investigated computationally at energies relevant for room temperature dynamics in a solvent and in a solid state. Our calculations show that optimal oligomer structures are essentially planar. However, lack of a deep minimum at the planar geometry allows for large molecular deformations even at very low temperatures. At ...
Added: October 14, 2026
Тукачев Н. В., Akkuratov A., Kuznetsov I. et al., Synthetic Metals 2020 Vol. 259 Article 116231
Four new conjugated polymers based on benzodithiophene, thiophene and 2,1,3-benzothiadiazole or 5,6-difluoro-2,1,3-benzothiadiazole were synthesized and investigated as absorber materials for organic photovoltaics. The effect of (bi)thiophene π-spacers and fluorine substitution on the physicochemical and optoelectronic properties of the polymers was revealed and correlations were drawn with their electrical characteristics in organic solar cells. In particular, ...
Added: October 14, 2026
Тукачев Н. В., Nuraliev M., Parashchuk O. et al., Journal of Chemical Physics 2020 Vol. 153 No. 17 Article 174303
Electron–phonon interaction strongly affects and often limits charge transport in organic semiconductors (OSs). However, approaches to its experimental probing are still in their infancy. In this study, we probe the local electron–phonon interaction (quantified by the charge-transfer reorganization energy) in small-molecule OSs by means of Raman spectroscopy. Applying density functional theory calculations to four series ...
Added: October 14, 2026
Тукачев Н. В., Klimovich I., Prudnov F. et al., Dyes and Pigments 2021 Vol. 185 Article 108899
A series of ten conjugated polymers incorporating in their molecular frameworks extended DADAD building blocks with thiophene donor (D) and either benzotriazole, benzoxadiazole, benzothiadiazole, difluorobenzothiadiazole or quinoxaline acceptor (A) units were synthesized and characterized. The optoelectronic properties of new polymers were computed and experimentally investigated revealing a good relationship, which can guide further rational design ...
Added: October 14, 2026
Тукачев Н. В., Sosorev A., Parashchuk O. et al., Physical Chemistry Chemical Physics 2021 Vol. 23 No. 29 P. 15485–15491
Dynamic disorder manifested in fluctuations of charge transfer integrals considerably hinders charge transport in high-mobility organic semiconductors. Accordingly, strategies for suppression of the dynamic disorder are highly desirable. In this study, we suggest a novel promising strategy for suppression of dynamic disorder—tuning the molecular electrostatic potential. Specifically, we show that the intensities of the low-frequency ...
Added: October 14, 2026
Тукачев Н. В., González-Jiménez M., Ramakrishnan G. et al., Physical Chemistry Chemical Physics 2021 Vol. 23 No. 23 P. 13250–13260
Low-frequency vibrations play an essential role in biomolecular processes involving DNA such as gene expression, charge transfer, drug intercalation, and DNA–protein recognition. However, understanding the vibrational basis of these mechanisms relies on theoretical models due to the lack of experimental evidence. Here we present the low-frequency vibrational spectra of G-quadruplexes (structures formed by four strands ...
Added: October 14, 2026
Тукачев Н. В., González-Jiménez M., Barnard T. et al., Nature Communications 2023 Vol. 14 Article 215
A common feature of glasses is the “boson peak”, observed as an excess in the heat capacity over the crystal or as an additional peak in the terahertz vibrational spectrum. The microscopic origins of this peak are not well understood; the emergence of locally ordered structures has been put forward as a possible candidate. Here, ...
Added: October 14, 2026
Тукачев Н. В., Mali G., Tassieri M. et al., Journal of the American Chemical Society, USA 2023 Vol. 145 No. 48 P. 26061–26067
On supercooling a liquid, the viscosity rises rapidly until at the glass transition it vitrifies into an amorphous solid accompanied by a steep drop in the heat capacity. Therefore, a pure homogeneous liquid is not expected to display more than one glass transition. Here we show that a family of single-component homogeneous molecular liquids, titanium ...
Added: October 14, 2026
Тукачев Н. В., Dubinets N. O., Dominskiy D. I. et al., Optical Materials 2024 Vol. 157 No. 2 P. 1–8
Donor-acceptor molecules exhibiting TADF are in the heart of third-generation OLEDs. In this study, we apply (TD)DFT and multiscale modelling to assess the reliability of these approaches for prediction of the emission properties of carbazole-triazine (Cz-TRZ) based TADF luminophores. We found that a series of hybrid and doubly hybrid functionals reproduce the experimentally observed trend ...
Added: October 14, 2026
Тукачев Н. В., Su L., Zhou Y. et al., Polymer 2025 Vol. 326 Article 128336
As the power conversion efficiency (PCE) of organic photovoltaics (OPVs) approximates the 19 % threshold, wide bandgap (WBG) polythiophenes (PTs) have gained increasing attention due to their simple chemical structures and ease of synthesis, making them promising candidates for large-scale production. However, the benchmark polymer poly(3-hexylthiophene) (P3HT) is limited by its high-lying HOMO energy level, which ...
Added: October 14, 2026
Dmitriev A., Kornilov V., Batienkov R., Lecture Notes in Civil Engineering 2026 Vol. 886 P. 249–255
Numerous studies have provided compelling evidence that the probability distribution of avalanche sizes follows a power law, and that 1/f noise is present in the stochastic dynamics of landslides. We present a theoretical explanation of these phenomena within the framework of self-organized criticality theory, proposing a discrete-time model in the form of a sandpile cellular ...
Added: October 13, 2026
Dmitriev A., Shulman I., Lebedev A., Studies in Computational Intelligence 2026 Vol. 1265 P. 266–273
A discrete-time model is presented for the self-organization of the X/Twitter social network to the edge of a phase transition, characterized by avalanche-like propagation of information in the network. The model is based on the analogy between the critical dynamics of the X social network and sandpile cellular automata with Manna rule on the Chung-Lu ...
Added: October 13, 2026
Arutyunov K., Kharitonov I. A., Petrosyants K. O., JETP Letters 2026 Vol. 124 No. 6 P. 1–16
Superconducting properties of metallic micro- and nanowires can be entirely different from those of bulk superconductors. Of particular interest is the nonequilibrium current-induced state of a quasi-one-dimensional superconducting channel. The most interesting phenomenon here is the stepped I–V characteristic, explained by a process known as phase slip center activation. If the origin of such step-like ...
Added: October 13, 2026
Makarov D. M., Kalikin N., Fashchevsky K. A. et al., Electrochimica Acta 2026 Vol. 579 Article 150159
Machine learning (ML) has become a powerful tool for accelerating the development of carbon-based supercapacitors;
however, most published models assume that a single predictive framework can describe both conventional
porous carbons and hybrid carbon electrodes. Here, we test this assumption using a comprehensive
benchmark dataset and an extended literature-curated dataset enriched with synthesis- and electrolyte-related
descriptors. Three ML algorithms ...
Added: October 13, 2026
Махлуф М., Ozhegov R., Elezov M. et al., Фотоника 2026 Vol. 20 No. 6 P. 414–423
This paper compares the ranging precision of direct time-of-flight (dToF) and non-line-of-sight (NLOS) LiDAR architectures, both using a superconducting nanowire single-photon detector (SNSPD). Both systems operate at 1550 nm with a 50 ps pulsed laser and time-correlated single-photon counting (TCSPC). The dToF configuration achieved approximately 100 µm precision at 10 m, while the NLOS configuration achieved 500 µm precision for ...
Added: October 12, 2026
Singapore: Springer, 2026.
This volume presents the Proceedings of the 34th IUPAP Conference on Computational Physics (CCP2023), held in Kobe, Japan on August 4–8, 2023. It offers a collection of peer-reviewed articles that highlight recent developments in computational and simulation research across various areas of physics. Key topics include the use of data science, quantum computing, and machine ...
Added: October 12, 2026
Goncharov A., Chibisov A., Advanced Theory and Simulations 2023 Vol. 12 No. 13 Article 2200816
Designing stable quantum computers with the ability to correct errors responsibly requires a detailed understanding of the physical processes that underlie these devices. In this study, detailed quantum mechanical simulations of the atomic structure, charge distribution of electron density, and distribution and orientation of magnetic and quantum states as a function of applied external pressure ...
Added: October 11, 2026
Гущина В. А., / Series chemrxiv-2023-vpzhz-v2 "ChemRxiv". 2023.
All-inorganic perovskite CsPbBr3 and Cs4PbBr6 nanoparticles are being intensively studied due to their unique properties and wide range of applications; however, however, the nature of their optical properties is not yet fully understood due to the difficulty of synthesis of singlephase nanoparticles. In this article we describe the features of the synthesis of single-phase particles ...
Added: May 14, 2026
Pilé I., Deng Y., Shchur L., / Series arXiv "math". 2026. No. 2604.10254.
We investigate the spatial overlap of successive spin configurations in Markov chain Monte Carlo simulations using the local Metropolis algorithm and the Svendsen-Wang and Wolff cluster algorithms. We examine the dynamics of these algorithms for two models in different universality classes: the Ising model and the Potts model with three components. The overlap of two ...
Added: April 20, 2026
Mondal S., Chowdhury U., Habib M. et al., Journal of the american chemical society 2025 Vol. 147 No. 10 P. 8145–8155
Charge separation is at the heart of solar energy applications, and efficient materials require fast photoinduced electron transfer (ET) and slow charge recombination (CR). Using time-dependent self-consistent charge density functional tight-binding theory combined with nonadiabatic (NA) molecular dynamics, we report a detailed analysis of ET and CR in hybrids composed of photoactive covalent organic polyhedra ...
Added: November 18, 2025