Critical assessment of QTAIM descriptors of intermolecular interactions at the promolecular level

Two new supramolecular halometalate hybrid complexes, (H2bpen){[MCl5](I2)} (M = Sb(III) (1) and Bi(III) (2); bpen – 1,2-Bis(4-pyridyl)ethylene, have been prepared. Despite very close similarity of the nature of cations, they reveal significant structural difference from the (H2bpe){[MCl5](I2)} (bpe – 1,2-bis(4-pyridil)ethane) reported earlier. We discuss these features, along with thermal stability, optical properties as well as Raman spectra ...

Добавлено: 2 сентября 2026 г.

From Small Data to High Capacity: Symbolic Learning of Sodium-Ion Cathode Materials

Meng K., Васенко А. С., Чулков Е. В. и др., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 36 P. 10546–10554

Добавлено: 29 августа 2026 г.

Monometallic Ln3+ and heterometallic Ln3+–Cd2+ complexes based on pentafluorophenylacetic acid: efficient control of dimension and luminescent properties

Белоусов Ю. А., Кискин М. А., Сидорук А. В. и др., Australian Journal of Chemistry 2022 Vol. 75 No. 9 P. 572–580

Добавлено: 26 августа 2026 г.

Understanding the electric double layer at electrode–electrolyte interfaces, Part III: crystallographic-face dependence of silver capacitance in aqueous NaF solutions

Мазур Д. А., Petr E. Brandyshev, Doronin S. и др., Electrochimica Acta 2026 Vol. 577 Article 149729

Добавлено: 20 августа 2026 г.

Hall effect in electrolyte solutions: Self-consistent Debye–Hückel–Onsager theory

Будков Ю. А., Каликин Н. Н., Journal of Chemical Physics 2026 Vol. 165 Article 064506

Добавлено: 12 августа 2026 г.

Charge-controlled binding, alloy synergy, and the copper anomaly in Au–Ag–Cu dimers to clusters: DFT-derived design rules for targeted drug delivery

Obijiofor O., Alexander S. Novikov, New Journal of Chemistry 2026 Vol. 50 No. 33 P. 13931–13957

Добавлено: 12 августа 2026 г.

Surface-sulfonated Al₂O₃, CeO₂, and TiO₂ as functional fillers for Nafion-type gel polymer electrolytes for lithium metal batteries

Voropaeva D., S. Novikova, I. Stenina и др., Solid State Ionics 2026 Vol. 445 Article 117288

Добавлено: 30 июля 2026 г.

Long-range machine-learning potentials with environment-dependent charges enable predicting LO-TO splitting and dielectric constants

Korogod D., Shapeev A., Ivan S. Novikov, Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 No. 2 Article 024104

Добавлено: 22 июля 2026 г.

A Way to Create Mn-Containing GdFe3(BO3)4 and the Dopant Effect on Its Magnetic Properties

Moshkina E., Molokeev M., Zolotov A. и др., Journal of Alloys and Compounds 2026 Vol. 1077 Article 189412

Добавлено: 29 июня 2026 г.

Incorporating Scientific Knowledge into Neural Network Density Functionals

Schneider M., Zaripov D., Dokin R. и др., Journal of Chemical Theory and Computation 2026 Vol. 22 No. 9 P. 4405–4414

Добавлено: 26 июня 2026 г.

Electrodeposition and electrochromic properties of hydrated mixed oxides MoxW1-xO3·2H2O films

Лауринавичюте В. К., Levin E. E., Mironkova A. A. и др., Surfaces and Interfaces 2026 Vol. 81 Article 108389

Добавлено: 24 июня 2026 г.

Impact of heat treatment on microstructure and mechanical properties of additively manufactured aluminum bronze

Filippova A. V., Yurchenko N. Y., Smirnov S. A. и др., Journal of Alloys and Compounds 2026 No. 1074 Article 189162

Добавлено: 12 июня 2026 г.

Measurement of Main Characteristics of a Glow Discharge by Surface Waves Resonance and Optical Emission Spectroscopy

Zheltukhin V. S., Kiselev G. B., A. Yu. Shemakhin и др., High Energy Chemistry 2025 Vol. 59 No. 2 P. 207–214

Добавлено: 25 февраля 2026 г.

Electron density-based protocol to recover the interacting quantum atoms components of intermolecular binding energy

Aleksei A. Anisimov, Ivan V. Ananyev, Journal of Chemical Physics 2023 Vol. 159 No. 12 Article 124113

Добавлено: 7 октября 2023 г.

On the relationship between the strength of bonding between topological atoms and the exchange-correlation energy

Aleksei A. Anisimov, Ivan V. Ananyev, International Journal of Quantum Chemistry 2023 Vol. 123 No. 9 Article e27082

Добавлено: 7 октября 2023 г.

Toward a Rigorous Definition of a Strength of Any Interaction Between Bader's Atomic Basins

Ананьев И. В., Дмитриенко А., Карноухова В. и др., Journal of Physical Chemistry A 2017 Vol. 121 No. 23 P. 4517–4522

Добавлено: 4 октября 2019 г.

The truth is out there: the metal-pi interactions in crystal of Cr(CO)(3) (pcp) as revealed by the study of vibrational smearing of electron density

Коваленко А., Нелюбина Ю., Корлюков А. и др., Zeitschrift fur Kristallographie - Crystalline Materials 2018 Vol. 233 P. 317–336

Добавлено: 4 октября 2019 г.

Estimations of energy of noncovalent bonding from integrals over interatomic zero-flux surfaces: Correlation trends and beyond

Романова А., Лысенко К., Ананьев И. В., Journal of Computational Chemistry 2018 Vol. 39 P. 1607–1616

Добавлено: 4 октября 2019 г.

Determination of the vacancy migration energy in FCC metals using a modified embedded-atom method

Iskakov B. M., Baigisova K. B., Бондаренко Г. Г., Russian Metallurgy (Metally) 2014 No. 3 P. 246–250

Добавлено: 20 июня 2014 г.