Research output per year
Research output per year
Organisation profile
Organisation profile
The Laboratory of Computer Modeling of Electronic Structure of Solids specializes in large-scale first-principles calculations of advanced materials, their surfaces, interfaces, and nanostructures. The laboratory employs modern parallel computational modeling by combining commercially available quantum-chemical codes with in-house made software, including thermodynamic analysis, pair potential approaches, molecular dynamics, Monte Carlo kinetics, and simplified theoretical models.
Main objectives of the laboratory:
- to obtain reliable data on the atomic and electronic structure of advanced materials and nanomaterials;
- to investigate physical and chemical processes in various materials;
- to develop and improve computational modeling methods in materials science;
- to promote understanding of material properties and their technological applications;
- to provide theoretical support for the development and practical application of new materials.
UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. Our work contributes towards the following SDG(s):
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SDG 3 Good Health and Well-being -
SDG 6 Clean Water and Sanitation -
SDG 7 Affordable and Clean Energy -
SDG 9 Industry, Innovation, and Infrastructure -
SDG 12 Responsible Consumption and Production -
SDG 13 Climate Action
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Dive into the research topics where Laboratory of Computer Modeling of Electronic Structure of Solids, Institute of Solid State Physics is active. These topic labels come from the works of this organisation's members. Together they form a unique fingerprint.
Collaborations and top research areas from the last five years
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Profiles
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Atomistic Insights into the Molecular Interactions of Rod and Cluster Shaped CdS for Photocatalytic Water Splitting
Assilbekova, A., Irgibaeva, I., Karibayev, M., Amankeldiyeva, A., Piskunov, S., Almas, N., Baisalova, G. & Aldongarov, A., Jan 2026, In: Molecules. 31, 1, 92.Research output: Contribution to journal › Article › peer-review
Open Access3 Citations (Scopus) -
B3LYP and B3PW Simulations of ABO3 Perovskite (001) Surfaces, Interfaces, and Oxygen Vacancies Therein
Eglitis, R. I., Purans, J., Popov, A. I., Jia, R. & Kruchinin, S. P., Apr 2026, In: Symmetry. 18, 4, 550.Research output: Contribution to journal › Review article › peer-review
Open Access9 Citations (Scopus) -
Computer modeling of CdS@Co(OH)2 nanocomposites for visible-light-driven photocatalysis
Piskunov, S., Lin, Y. P., Isakoviča, I., Baitassova, Z., Irgibaeva, I., Aldongarov, A., Greco, R. & Cao, W., Mar 2026, In: Heliyon. 12, 4, e44715.Research output: Contribution to journal › Article › peer-review
Open Access