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Conformational analysis of acetamide in the ground and lowest excited electronic states
Journal of Quantitative Spectroscopy and Radiative Transfer. 2017. Vol. 192. P. 30–41.
Тукачев Н. В., Bataev V. А., Godunov I. А.
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 potential energy surface (PES) sections by different large amplitude motions (LAM) coordinates were calculated by means of MP2/aug-cc-pVTZ (S0) and CASPT2/cc-pVTZ (S1, T1). As a result of electronic excitation, both CCON and CNH2 fragments become pyramidal. On 2D PES sections by torsion (CN) and inversion coordinates there are six minima forming three pairs of enantiomers. Using PES sections different anharmonic vibrational problems were solved and the frequencies of large amplitude vibrations were estimated.
Малюкова П. А., Baksheeva K., Рудаков К. И. et al., Письма в Журнал технической физики 2026 Т. 52 № 23 С. 27–30
This paper presents the results of a study on human skin emission under mental stress at a frequency of 247 GHz. An experimental setup based on a receiver utilizing a superconductor-insulator-superconductor (SIS) junction was developed. The study was conducted with 22 volunteers aged 18 to 73. The correlation between the SIS-junction-based detector and a galvanic ...
Added: November 12, 2026
Baksheeva K., Zhurin Y., Ozhegov R. et al., Письма в Журнал технической физики 2026 Т. 52 № 23 С. 19–22
This paper presents a study on the characteristics of terahertz (THz) emission from human skin under mental stress. The research was conducted using a single-pixel THz camera based on a superconducting integrated receiver. The resulting brightness-temperature images revealed localized spikes in the area of the bridge of the nose and the brow ridges, which may ...
Added: November 12, 2026
Budkov Y., The European Physical Journal E - Soft Matter 2026 Vol. 49 No. 105
We calculate fluctuation-induced contributions to the shear and configurational bulk viscosities arising from Korteweg stresses in a Gaussian scalar-field theory. Starting from the Ginzburg--Landau functional, we derive the stress tensor and examine its gauge freedom. The longitudinal stress is then subjected to the Mori projection. In
the symmetric Gaussian phase the projection onto the order-parameter zero ...
Added: November 11, 2026
Minaev V., Измерительная техника 2026 Т. 75 № 5 С. 54–65
Для высокоточного контроля формы поверхностей оптических деталей применяют интерферометры Физо. Интерферометры Физо с общим путём используют для измерений такого параметра, как отклонение от плоскостности и сферичности (максимального размаха) PV (peak-valley), так как данная конструкция предотвращает влияние аберраций оптической системы на результаты измерений. При настройке интерферометра Физо на нулевую полосу, когда опорный и предметный пучки проходят ...
Added: November 10, 2026
Minaev V., Оптический журнал 2026 Т. 93 № 10 С. 43–52
Предмет исследования. Метод абсолютной калибровки интерференционного микроскопа с использованием поверхности жидкости в качестве эталонной плоскости. Цель работы. Повышение точности измерений профиля поверхности оптических деталей с помощью интерференционного микроскопа за счёт коррекции аберраций оптической системы с использованием жидкого эталонного зеркала. Метод. Метод двух экспозиций с вычитанием фазовых изображений эталонной поверхности. Сравнение результатов измерений высоты ступеньки с использованием жидкого зеркала в качестве ...
Added: November 10, 2026
Minaev V., Оптический журнал 2026 Т. 93 № 10 С. 31–42
Предмет исследования. Интерференционный метод измерений отклонений от плоскостности оптических поверхностей крупногабаритных плоских оптических элементов на базе интерферометра «PhSh-Лямбда» и оценка эффективности алгоритмов обработки интерферограмм в условиях вибрационных и воздушных возмущений. Цель работы. Расширение возможностей интерферометра «PhSh-Лямбда» путём использования его в качестве базового приёмно-передающего блока для широкоапартурного неравноплечного интерферометра Тваймана–Грина при контроле крупногабаритных плоских оптических элементов диаметром до 600 мм. ...
Added: November 10, 2026
Minaev V., Оптика и спектроскопия 2026 Т. 134 № 11 С. 1382–1390
Исследованы методы восстановления фазового распределения из интерферограмм при контроле формы и топографии поверхностей оптических элементов с целью разработки подхода, позволяющего выполнять реконструкцию фазы методом фазовых шагов по одной интерферограмме в полосах конечной ширины. Для этого, используя метод Фурье, вначале синтезируется набор сдвинутых по фазе интерферограмм, по которым с помощью метода фазовых шагов восстанавливается фазовое распределение. ...
Added: November 10, 2026
Alexey A. Sokolik, Azat F. Aminov, Vdovin E. et al., Applied Physics Letters 2026 Vol. 129 No. 16 P. 1–6
Electron tunneling between sheets of bilayer Bernal graphene twisted at different small angles was studied experimentally and theoretically. The current-voltage characteristics exhibit resonant peaks, steps, and regions of negative differential resistance, the origin of which is explained by the intersections of energy- and momentum-shifted electron dispersions of adjacent layers. A theoretical analysis of tunneling transport ...
Added: November 10, 2026
Guskov T., Gerke K., Kondratyuk N. et al., Molecular Simulation 2026 Vol. 52 No. 7 P. 546 – 555
Equilibration is often assumed rather than tested in molecular dynamics studies of confined liquid–liquid interfaces, even though different physical properties may relax on different time scales. In this work, equilibration is examined using an automated truncation method based on the marginal standard error rule. Interfacial geometry, wetting behaviour, and density-related properties are analysed for liquid–liquid ...
Added: November 10, 2026
Lukyanchuk V., Norman G., Kondratyuk N. et al., Scientific Reports 2026 Vol. 16 No. 1 Article 16435
Previously, it has been effectively shown that nuclear quantum effects (NQE) considerably influence the prediction of the warm dense hydrogen phase diagram. Here, we study the influence of NQE on the parameters of the conducting state formation in warm dense hydrogen using path integral molecular dynamics (PIMD) within the framework of the finite temperature density ...
Added: November 10, 2026
Zhurin Y., Baksheeva K., Ozhegov R. et al., Цифровая обработка сигналов 2026 № 3 С. 24–29
This paper presents a software tool developed for processing terahertz thermal images of the human face acquired during a controlled psychophysiological experiment. In the experiment, a 500 GHz single-pixel detector combined with a two-mirror scanning system forms a sequence of low-resolution thermal frames (700×51 pixels) of the subject’s face while the person undergoes relaxation and ...
Added: November 9, 2026
Abumusabh M., Adachi I., Adamczyk K. et al., Physical Review Letters 2026 Vol. 137 No. 19 Article 191901
We study the processes e+e− → Υ_J(1D)η and e+e− → Υ_J(1D)π+π− at center-of-mass energies √s=(10.73 – 11.02) GeV using a 142.5 fb−1 data sample, including 122 fb−1 near the Υ(10860) peak (√s = 10.866 GeV), collected with the Belle detector at the KEKB asymmetric-energy e+e− collider. From the peak sample, the products of Born cross ...
Added: November 9, 2026
Abumusabh M., Aggarwal L., Ahmed H. et al., Physical Review D - Particles, Fields, Gravitation and Cosmology 2026 Vol. 114 No. 5 Article 052016
We report the first observation of the decays B+ → Sigma_c(2455)++ Xi-_c'-bar and B0 → Sigma_c(2455)0 Xi0_c'-bar, with significances of 6.4σ and 5.3σ, respectively, including systematic uncertainties. This analysis is based on data samples containing 771.6×10^6 Υ(4S) decays collected with the Belle detector at the KEKB collider and 520.6×10^6 Υ(4S) decays collected with the Belle ...
Added: November 9, 2026
Abumusabh M., Adachi I., Aggarwal L. et al., Physical Review Letters 2026 Vol. 136 No. 23 Article 231802
We present a search for an invisible hidden-sector particle X_inv, produced in B0 → D0-bar X_inv and B± → h X_inv decays, where h = π±, K±, D_s±, p±. The search is performed using e+e− collision data recorded with the Belle detector, corresponding to 711 fb−1. No significant signal is observed. We set 90% confidence ...
Added: November 9, 2026
Abumusabh M., Adachi I., Adamczyk K. et al., Physical Review D - Particles, Fields, Gravitation and Cosmology 2026 Vol. 113 No. 3 Article 032004
A sample of 365 fb−1 of e+e− → Υ(4S) → BB-bar data collected by the Belle II experiment is used to measure the partial branching fractions of charmless semileptonic B meson decays and determine the magnitude of the Cabibbo-Kobayashi-Maskawa matrix element V_ub. Events containing a signal electron or muon ℓ and a fully reconstructed hadronic ...
Added: November 9, 2026
Uglov T., International Journal of Modern Physics A 2026 P. 2645005–2645013
The paper presents the upgrade of the KL and muon detector for the Belle II experiment at the SuperKEKB collider. To maintain the performance under the elevated background levels associated with high luminosity, the original resistive plate chambers in the endcaps and the innermost barrel layers have been replaced with a scintillator-based system. The new ...
Added: November 9, 2026
Ясавеев М. И., International Journal of Modern Physics A 2026 Article 2645007
The Belle and Belle II experiments have collected large samples of e+e- collision data at center-of-mass energies near the Y(4S) resonance, containing a substantial number of e+e- → cc-bar events. We report measurements of D0-D0-bar mixing parameters using a model-independent analysis of D0 → Ks pi+ pi- decays. We also present results on CP-asymmetries in ...
Added: November 9, 2026
Ясавеев М. И., Pakhlov P., Петерс Н. А. et al., Journal of High Energy Physics 2026 Vol. 7 Article 169
This paper presents a detailed description of a model-independent method for the direct measurement of the Υ(4S) → B+B− and Υ(4S) → B0B0-bar production fractions at B factories. The method is based on counting single- and double-inclusive charmed meson production at the Υ(4S) resonance, providing statistical tagging of B0B0-bar and B+B− events. A feasibility study ...
Added: November 9, 2026
Bagaeva D. I., Demina G. R., Panina I. S. et al., International Journal of Biological Macromolecules (Нидерланды) 2026 Vol. 358 No. 1 P. 1–19
It was shown previously that mycobacteria (Mycobacterium smegmatis and Mycobacterium tuberculosis) accumulate
tetramethyl ether of coproporphyrin III (TMC) during transition to dormant state. However, the enzymes
involved in TMC synthesis remained unknown. Here we have identified a new M. smegmatis methyltransferase
MSMEG_0614 (CPmtA) that catalyzes the S-adenosyl-L-methionine-dependent conversion of coproporphyrin
(CP) into TMC through sequential methylation of its carboxyl ...
Added: November 7, 2026
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. 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