Theoretical chemistry

bägare med grön vätska och orangea salddar på en superdator

Our research in theoretical chemistry mainly focuses on molecular machines, photochemical reaction mechanisms, photosensory proteins, molecular properties and enzyme catalysis.

Molecular machines

figur molekylära motorerWe produce guidelines for the design and construction of more efficient molecular motors and explore how molecular motors can be used to power nanodevices for molecular transport. Molecular motors are molecules that perform work by absorbing energy and converting the energy into directed mechanical motion such as rotation around a chemical bond. To fully exploit the nanotechnological potential of these motors, it is imperative to design and synthesize systems capable of achieving high (>MHz) rotational frequencies under ambient conditions both in solution and when incorporated into a nanodevice. Using a variety of computational techniques, ranging from quantum chemical calculations to excited-state molecular dynamics simulations, our research in this field aims to provide an atomic- and electronic-level understanding of how this goal can be realized.  

Photochemical reaction mechanisms

figur fotokemiska reaktionsmekanismerWe investigate the mechanisms of organic and biochemical photoreactions. Whereas ordinary thermal reactions are induced by heat and involve exclusively ground-state species, photoreactions are triggered by light and involve species that during parts of the reaction reside in an excited state. In our research, we explore the mechanistic details of photoreactions by calculating the relevant ground- and excited-state potential energy surfaces with quantum chemical and QM/MM methods and by running non-adiabatic molecular dynamics simulations.

Photosensory proteins

figur fotosensoriska proteinerWe study the basic functions of photosensory proteins and explore their potential as bioimaging tools with new areas of application. Photosensory proteins are widespread signal transduction proteins that employ chromophores to detect light and initiate a physiological response to the prevailing light conditions. One family of proteins of particular interest are the bilin-chromophore-containing phytochromes, which are responsive to red and far-red light. Our QM/MM-based research on these proteins has two key objectives. The first is to understand how light absorption by the bilin chromophore activates phytochromes. The second is to design new engineered phytochrome variants that show strong fluorescence in the near-infrared window between 650 and 900 nm. Such proteins are ideal for bioimaging applications in cancer diagnostics.

Molecular properties

figur molekylära egenskaperWe investigate how spectroscopic properties of organic and inorganic chromophores confer functionality to the chemical systems where they are present. The functionalities of interest range from color to proton transfer capability and catalytic power. As an example of this research, we have recently succeeded in explaining one of the most curious coloration phenomena in Nature, whereby lobsters attain their characteristic deep-blue color from the binding of a distinctly orange-red carotenoid pigment in a protein complex present in their shell. This work, done in collaboration with experimentalists, also helps explain why lobsters change color from deep-blue to orange-red when cooked!

Contact

Publications

2023

Enrique Manuel Arpa Gonzalez, Bo Durbeej (2023) HOMER: a reparameterization of the harmonic oscillator model of aromaticity (HOMA) for excited states Physical Chemistry, Chemical Physics - PCCP, Vol. 25, p. 16763-16771 Continue to DOI
Enrique Manuel Arpa González, Bo Durbeej (2023) In Silico Design of Dihydroazulene/Vinylheptafulvene Photoswitches for Solar-Energy Storage Guided by an All-Around Performance Descriptor Chemistry−Methods, Vol. 3, Article e202200060 Continue to DOI
Henrik Ottosson, Bo Durbeej, Miquel Sola (2023) Excited-state aromaticity and antiaromaticity special issue Journal of Physical Organic Chemistry, Vol. 36, Article e4468 Continue to DOI

2022

Jiezhao Lv, Changfeng Fang, Chengjie Zhu, Peng Sun, Yvonne Y. Li, Bo Durbeej, Xian Zhao, Lu Deng (2022) Numerical Investigation of the Stimulated Growth of Single-Crystal Fibers by Point-Effect-Induced Fluid Dynamics Crystal Growth & Design, Vol. 22, p. 7031-7039 Continue to DOI
Baswanth Oruganti, Jun Wang, Bo Durbeej (2022) Modulating the Photocyclization Reactivity of Diarylethenes through Changes in the Excited-State Aromaticity of the it-Linker Journal of Organic Chemistry, Vol. 87, p. 11565-11571 Continue to DOI
Michal Andrzej Kochman, Tomasz Gryber, Bo Durbeej, Adam Kubas (2022) Simulation and analysis of the relaxation dynamics of a photochromic furylfulgide Physical Chemistry, Chemical Physics - PCCP, Vol. 24, p. 18103-18118 Continue to DOI
Peter Pal Kalapos, Peter J. Mayer, Tamas Gazdag, Attila Demeter, Baswanth Oruganti, Bo Durbeej, Gabor London (2022) Photoswitching of Local (Anti)Aromaticity in Biphenylene-Based Diarylethene Molecular Switches Journal of Organic Chemistry, Vol. 87, p. 9532-9542 Continue to DOI
Michał Andrzej Kochman, Tomasz Gryber, Bo Durbeej, Adam Kubas (2022) Simulation and Analysis of the Relaxation Dynamics of a Photochromic Furylfulgide Physical Chemistry, Chemical Physics - PCCP, Vol. 24, p. 18103-18118 Continue to DOI
Péter Pál Kalapos, Péter J. Mayer, Tamás Gazdag, Attila Demeter, Baswanth Oruganti, Bo Durbeej, Gábor London (2022) Photoswitching of Local (Anti)Aromaticity in Biphenylene-Based Diarylethene Molecular Switches The Journal of Organic Chemistry, Vol. 87, p. 9532-9542 Continue to DOI
Enrique Manuel Arpa González, Bo Durbeej (2022) Transient changes in aromaticity and their effect on excited-state proton transfer reactions Physical Chemistry, Chemical Physics - PCCP, Vol. 24, p. 11496-11500 Continue to DOI
Jun Wang, Bo Durbeej (2022) Thermal Fluctuations in Conjugation and their Effect on Calculated Excitation Energies: A Case Study on the Astaxanthin Carotenoid ChemPhotoChem, Vol. 6, Article e202100178 Continue to DOI

2021

Michał Andrzej Kochman, Bo Durbeej, Adam Kubas (2021) Simulation and Analysis of the Transient Absorption Spectrum of 4-(N,N-Dimethylamino)benzonitrile (DMABN) in Acetonitrile Journal of Physical Chemistry A, Vol. 125, p. 8635-8648 Continue to DOI
Jun Wang, Baswanth Oruganti, Bo Durbeej (2021) Computational Comparison of Chemical and Isotopic Approaches to Control the Photoisomerization Dynamics of Light-Driven Molecular Motors The Journal of Organic Chemistry, Vol. 86, p. 5552-5559 Continue to DOI

2020

Jun Wang, Baswanth Oruganti, Bo Durbeej (2020) Unidirectional Rotary Motion in Isotopically Chiral Molecular Motors: A Computational Analysis Organic Letters, Vol. 22, p. 7113-7117 Continue to DOI
Baswanth Oruganti, Péter Pál Kalapos, Varada Bhargav, Gábor London, Bo Durbeej (2020) Photoinduced Changes in Aromaticity Facilitate Electrocyclization of Dithienylbenzene Switches Journal of the American Chemical Society, Vol. 142, p. 13941-13953 Continue to DOI
Bo Durbeej (2020) Competing Excited-State Deactivation Processes in Bacteriophytochromes Chemical Physics and Quantum Chemistry, p. 243-268 Continue to DOI
Jun Wang, Bo Durbeej (2020) How accurate are TD-DFT excited-state geometries compared to DFT ground-state geometries? Journal of Computational Chemistry, Vol. 41, p. 1718-1729 Continue to DOI
Michal Kochman, Bo Durbeej (2020) Simulating the Nonadiabatic Relaxation Dynamics of 4-(N,N-Dimethylamino)benzonitrile (DMABN) in Polar Solution Journal of Physical Chemistry A, Vol. 124, p. 2193-2206 Continue to DOI

2019

Changfeng Fang, Bo Durbeej (2019) Calculation of Free-Energy Barriers with TD-DFT: A Case Study on Excited-State Proton Transfer in Indigo Journal of Physical Chemistry A, Vol. 123, p. 8485-8495 Continue to DOI
Michal Kochman, Bo Durbeej (2019) Theoretical Study of Ground- and Excited-State Charge Transfer in Fulvene-Based Donor-Acceptor Systems Journal of Physical Chemistry A, Vol. 123, p. 6660-6673 Continue to DOI

Group members