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Theory and modeling for Organic Electronics - Group of Glib Baryshnikov

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Overview

A man sitting at a table in a lab. Thor Balkhed
Principal Investigator: Glib Baryshnikov
Baryshnikov's research group conducts computational and experimental studies aimed at understanding and controlling the electronic and optical properties of organic molecules and materials. Our work addresses fundamental questions that are central to organic optoelectronics, including light emission, excited-state dynamics in multistate systems, and structure–property relationships.


A core focus of the group is excited-state photophysics. We apply advanced quantum-chemical methods to investigate singlet and triplet excited states, singlet–triplet energy gaps, intersystem crossing, internal conversion, reverse intersystem crossing, and emission mechanisms in radicals. These processes are particularly important for organic light-emitting materials, including emitters used in OLEDs and thermally activated delayed fluorescence (TADF) systems.

Another major research direction is aromaticity. While aromaticity is traditionally associated with molecular stability, we investigate how changes in aromaticity upon electronic excitation influence photophysical behavior. Using modern electronic and magnetic aromaticity descriptors, we study how aromatic and antiaromatic character governs excited-state ordering, relaxation pathways, and radiative versus non-radiative decay processes.

Overall, the group’s work bridges fundamental theoretical chemistry and applied organic electronics. Through the development and application of computational methodologies, we aim to deliver mechanistic insight that supports the rational design of organic molecules with tailored optical properties, high emission efficiency, and controlled excited-state dynamics.

Research

Excited-State Theory and Photophysics

Info graphics
Figure 1. The progress of TADF afterglow materials. Figure 2. Jablonski diagram of TADF-based afterglow emission.
Source: Sun, Yuyu, et al. Small Methods 9.3 (2025), DOI: 10.1002/smtd.202400982
Understanding excited states is essential for controlling light–matter interactions in organic materials. Our research addresses the fundamental mechanisms that govern how molecules absorb light and relax radiatively or non-radiatively. Key scientific questions include:

  • What controls singlet–triplet energy splitting in organic molecules?
  • How can intersystem crossing and reverse intersystem crossing be enhanced?
  • What molecular features govern fluorescence, phosphorescence, and thermally activated delayed fluorescence (TADF)?
  • How do spin–orbit coupling and vibronic effects influence emission efficiency?

Our work provides theoretical insight into experimentally observed phenomena and guides molecular design for optoelectronic applications.


Organic Emitters for OLEDs and Light-Emitting Devices

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Figure 3. OLED device schematics. Figure 4. Position of molecular orbital levels in OLED depending on the applied bias. Figure 5. Zinc Complex for blue OLED applications

Source for Figure 3,4: Minaev, Boris, et all. Physical Chemistry Chemical Physics 16.5 (2014). DOI: 10.1039/c3cp53806k
Source for Figure 5: Gusev, Alexey N., et al. The Journal of Physical Chemistry C 123.18 (2019), DOI: 10.1021/acs.jpcc.9b02171
Organic light-emitting devices rely on precise control of excited-state processes. We investigate molecular emitters for OLEDs, with particular emphasis on TADF materials, triplet harvesting, and spin-dependent processes.

Research themes include:
  • Theoretical design principles for efficient OLED emitters
  • Structure–property relationships in donor–acceptor systems
  • Predictive modeling of emission color, lifetime, and quantum yield
  • Collaboration with experimental groups for validation and materials screening
  • This work contributes to the development of energy-efficient lighting and display technologies.
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Aromaticity and Electronic Delocalization

A series of diagrams showing the different structures of a substance.
Figure 6. Aromaticity probing concept for molecules. Figure 7. Anisotropy of induced current density (ACID) plots. Figure 8. Isochemical shielding surface (ICSS) plots of compounds
Source Lie, Yann, et al. Journal of the American Chemical Society (2025). DOI: 10.1021/jacs.5c17148

We investigate aromaticity and antiaromaticity with particular emphasis on magnetic response, energetic stabilization, and delocalization patterns. Our work develops and applies modern aromaticity descriptors and theoretical frameworks to analyze diverse molecular systems. By clarifying how aromaticity evolves between electronic states, we contribute to a deeper conceptual understanding of one of chemistry’s most fundamental ideas.

Main research topics:

  • Density functional theory (DFT) and wavefunction-based methods for accurate description of electronic delocalization.
  • Magnetic and current-density aromaticity analyses, including calculation of ring currents and magnetic shielding functions.
  • Development and refinement of theoretical frameworks linking aromaticity to stability, reactivity, and photophysical behavior.

Research Infrastructure

The group is embedded in the Laboratory of Organic Electronics (LOE), providing access to a world-leading environment for organic electronics research.
We are using a variety of the software packages. Most of the required software (Gaussian16, Dalton, ORCA, VASP, TurboMole, MolPro, Gamess etc.) are already installed and are available for parallel high-speed DFT and ab initio computations at NAISS clusters. Additionally, ADF, QChem and MOMAP packages are available on local high-performing workstations.

Also we have access to the original code for fast and accurate photophysical calculations (including IC, ISC and reverse ISC rates with accounting of Frank-Condon, Herzberg-Teller, Dushinsky and anharmonicity effects) developed together with Dr. Valiev from Helsinki University

Our research group conducts advanced numerical simulations as a core component of our scientific work. To support this effort, we make extensive use of high-performance computing facilities. Our computational work is carried out using the resources and infrastructure provided by NAISS. Access to its resources and infrastructure enables us to perform large-scale, efficient, and reproducible simulations.

While our work is primarily theoretical and computational, we benefit from close interaction with experimental infrastructure at LOE, including a wide range of capabilities for materials syntheses and characterization. A full list can be found via the link on the right.
Lots of cables connected to a computer.

National Academic Infrastructure for Supercomputing in Sweden (NAISS)

NAISS, the National Academic Infrastructure for Supercomputing in Sweden, is providing researchers with high-performance computing (HPC) resources, storage capacity, and data services.

Our labs at the Laboratory of Organic Electronics

Publications

Most recent publications shown, see Institutional repository for full list

2026

Shujun Gong, Amjad Ali, Yudong Cao, Ying Liu, Glib Baryshnikov, Hans Ågren, Guoquan Zhou, Yunhui Wan, Danfeng Ye, Liangliang Zhu (2026) Chemical Communications (Article in journal)
Lei Gao, Glib Baryshnikov, Amjad Ali, Xianrui Zhang, Hans Agren, Cheng Qian, Hongwei Wu (2026) Angewandte Chemie International Edition (Article in journal)
Luye Sun, Yuan Guo, Ihor Sahalianov, Zheng Zhou, Wei Zheng, Wenzhi Xiang, Yumeng Guo, Yuanhao Feng, Rashid Valiev, Artem Kuklin, Hans Agren, Glib Baryshnikov, Wei Xu (2026) NATIONAL SCIENCE REVIEW, Vol. 13, Article nwaf472 (Article in journal)
Tiefeng Liu, Zesheng Liu, Ihor Sahalianov, Qiao He, Sang Young Jeong, Huotian Zhang, Qifan Li, Chiyuan Yang, Junpeng Ji, Lize Bynens, Wouter Maes, Feng Gao, Han Young Woo, Martin Heeney, Glib Baryshnikov, Mats Fahlman, Simone Fabiano (2026) Advanced Materials (Article in journal)
Lingfang Zhang, Zhengpeng Huang, Qizhao Li, Glib Baryshnikov, Bin Zhu, Mingbo Zhou, Chengjie Li, Hans Agren, Shijun Li, Jianxin Song, Yongshu Xie (2026) Organic Chemistry Frontiers (Article in journal)

People

Principal Invesigator

Photo of Glib Baryshnikov

Glib Baryshnikov

Associate Professor, Docent
Photo of Rinat Nasibullin

Rinat Nasibullin

Postdoc

Photo of Ihor Sahalianov

Ihor Sahalianov

Postdoc

Photo of Levani Skhirtladze

Levani Skhirtladze

Postdoc

Photo of Yuri Tanuma

Yuri Tanuma

Postdoc

Photo of Lisha Zhang

Lisha Zhang

PhD student

Interested in collaboration?

Please contact Glib Baryshnikov directly.

Join us!

There are currently no open positions.

Strong candidates are encouraged to contact Glib Baryshnikov with a CV and a brief description of research interests. Joint applications to international postdoctoral funding programs are welcome.

Funding

Research in the group is supported by national and international funding agencies, including Swedish and international research funding organizations.


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