Photo of Bo Durbeej

Bo Durbeej

Professor

Presentation

My group does theoretical chemistry research, with a particular focus on designing more efficient molecular motors and switches, understanding photochemical reaction mechanisms, exploring how photosensory proteins work and investigating the origin of enzyme catalysis. Furthermore, we also develop improved procedures for more accurate modeling of molecules in excited states.

CV in short

After obtaining my PhD from Uppsala University in 2004 and postdoctoral research at the University of Sydney 2005 and Università di Siena 2006, I was a Marie Curie Fellow in Siena 2007-2008 and a Researcher in Uppsala 2009, before joining Linköping University as a LiU Research Fellow in 2010. Having been appointed to this position together with three other young scientists from a pool of ~100 applicants from all disciplines, I was promoted to Docent in 2011, Senior Lecturer in 2014, Associate Professor in 2017, and Professor in 2019.

Publications

ORCID ID

Researcher ID

Scopus Author ID

Google Scholar ID

Graduated PhD students as main supervisor

Baswanth Oruganti (2012-2016), PhD 2016-12-15

Olle Falklöf (2010-2015), PhD 2015-12-18

News

CV and funding

Career profile

  • PhD, Uppsala University, 2004
  • Postdoctoral Fellow, University of Sydney, Australia, 2005
  • Postdoctoral Fellow, Università di Siena, Italy, 2006
  • Marie Curie Fellow, Università di Siena, Italy, 2007—2008
  • Researcher, Uppsala University, 2009—2010
  • LiU Research Fellow, Linköping University, 2010—2014
  • Docent, Linköping University, 2011
  • Senior Lecturer (Universitetslektor), Linköping University, 2014—2017
  • Associate Professor (Biträdande professor), Linköping University, 2017—2019
  • Professor, Linköping University, 2019— 

Funding

  • Swedish Research Council (VR), Postdoctoral Fellowship, 2006
  • EU, Marie Curie Fellowship, 2007—2008
  • Carl Trygger Foundation, 2009—2010
  • Linköping University (LiU Research Fellow), 2010—2014
  • Olle Engkvist Foundation, 2012—2014
  • Swedish Research Council (VR), 2012—2015
  • Wenner-Gren Foundations, 2013-2015 (with Chang-Feng Fang)
  • Linköping University ("karriärkontrakt"), 2014—2019
  • Olle Engkvist Foundation, 2015—2017
  • Carl Trygger Foundation, 2016—2017  
  • Olle Engkvist Foundation, 2018—2019
  • Wenner-Gren Foundations, 2019
  • ÅForsk, 2020—2022
  • Swedish Research Council (VR), 2020—2023
  • Olle Engkvist Foundation, 2020—2023
  • Carl Trygger Foundation, 2021—2023
  • Carl Trygger Foundation, 2022—2024

Publications

2023

Peter Pal Kalapos, Attila Kunfi, Marcell M. Bogner, Tamas Holczbauer, Michal Andrzej Kochman, Bo Durbeej, Gabor London (2023) Salicylideneaniline/Dithienylethene Hybrid Molecular Switches: Design, Synthesis, and Photochromism Journal of Organic Chemistry, Vol. 89, p. 16-26 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
Enrique Manuel Arpa Gonzalez, Sven Stafström, Bo Durbeej (2023) A Proof-of-Principle Design for Through-Space Transmission of Unidirectional Rotary Motion by Molecular Photogears Chemistry - A European Journal Continue to DOI
Javier Corpas, Miguel Gomez-Mendoza, Enrique Manuel Arpa Gonzalez, Victor A. de la Pena OShea, Bo Durbeej, Juan C. Carretero, Pablo Mauleon, Ramon Gomez Arrayas (2023) Iterative Dual-Metal and Energy Transfer Catalysis Enables Stereodivergence in Alkyne Difunctionalization: Carboboration as Case Study ACS Catalysis, Vol. 13, p. 14914-14927 Continue to DOI
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

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
Jun Wang, Baswanth Oruganti, Bo Durbeej (2019) A Straightforward Route to Aromatic Excited States in Molecular Motors that Improves Photochemical Efficiency ChemPhotoChem, Vol. 3, p. 450-460 Continue to DOI
Jun Wang, Bo Durbeej (2019) Molecular Motors with High Quantum Efficiency and Visible-Light Responsiveness: Meeting Two Challenges in One Design Computational and Theoretical Chemistry, Vol. 1148, p. 27-32 Continue to DOI

2018

Jun Zhang, Jun Wang, Alexander Sandberg, Xiongyu Wu, Sofie Nyström, Harry III LeVine, Peter Konradsson, Per Hammarström, Bo Durbeej, Mikael Lindgren (2018) Intramolecular Proton and Charge Transfer of Pyrene-based trans-Stilbene Salicylic Acids Applied to Detection of Aggregated Proteins. ChemPhysChem, Vol. 19, p. 3001-3009 Continue to DOI
Bo Durbeej, Jun Wang, Baswanth Oruganti (2018) Molecular Photoswitching Aided by Excited-State Aromaticity ChemPlusChem, Vol. 83, p. 958-967 Continue to DOI
Jun Wang, Bo Durbeej (2018) Toward Fast and Efficient Visible-Light-Driven Molecular Motors: A Minimal Design ChemistryOpen, Vol. 7, p. 583-589 Continue to DOI
Olle Falklöf, Bo Durbeej (2018) Computational Identification of Pyrrole Ring C as the Preferred Donor for Excited-State Proton Transfer in Bacteriophytochromes ChemPhotoChem, Vol. 2, p. 453-457 Continue to DOI
Baswanth Oruganti, Jun Wang, Bo Durbeej (2018) Quantum chemical design of rotary molecular motors International Journal of Quantum Chemistry, Vol. 118, Article e25405 Continue to DOI

2017

Baswanth Oruganti, Jun Wang, Bo Durbeej (2017) Excited-State Aromaticity Improves Molecular Motors: A Computational Analysis Organic Letters, Vol. 19, p. 4818-4821 Continue to DOI
Jun Wang, Baswanth Oruganti, Bo Durbeej (2017) Light-driven rotary molecular motors without point chirality: a minimal design Physical Chemistry, Chemical Physics - PCCP, Vol. 19, p. 6952-6956 Continue to DOI

2016

Baswanth Oruganti, Jun Wang, Bo Durbeej (2016) Computational Insight to Improve the Thermal Isomerisation Performance of Overcrowded Alkene-Based Molecular Motors through Structural Redesign ChemPhysChem, Vol. 17, p. 3399-3408 Continue to DOI
Baswanth Oruganti, Changfeng Fang, Bo Durbeej (2016) Assessment of a composite CC2/DFT procedure for calculating 0-€"0 excitation energies of organic molecules Molecular Physics, Vol. 114, p. 3448-3463 Continue to DOI
Baswanth Oruganti, Bo Durbeej (2016) On the possibility to accelerate the thermal isomerizations of overcrowded alkene-based rotary molecular motors with electron-donating or electron-withdrawing substituents Journal of Molecular Modeling, Vol. 22, p. 219- Continue to DOI
Olle Falklöf, Bo Durbeej (2016) Steric Effects Govern the Photoactivation of Phytochromes ChemPhysChem, Vol. 17, p. 954-957 Continue to DOI

2015

Olle Falklöf, Bo Durbeej (2015) QM/MM Modeling Highlights the Importance of Steric Effects in the Photoactivation of a Bacteriophytochrome
Shamima Begum, Michele Cianci, Bo Durbeej, Olle Falklöf, Alfons Haedener, John R. Helliwell, Madeleine Helliwell, Andrew C. Regan, Ian F. Watt (2015) On the origin and variation of colors in lobster carapace Physical Chemistry, Chemical Physics - PCCP, Vol. 17, p. 16723-16732 Continue to DOI
Olle Falklöf, Bo Durbeej, Patrick Norman (2015) Inter-Excited State Phosphorescence in the Four-Component Relativistic Kohn-Sham Approximation: A Case Study on Lumiflavin Journal of Physical Chemistry A, Vol. 119, p. 11911-11921 Continue to DOI
Baswanth Oruganti, Changfeng Fang, Bo Durbeej (2015) Computational design of faster rotating second-generation light-driven molecular motors by control of steric effects Physical Chemistry, Chemical Physics - PCCP, Vol. 17, p. 21740-21751 Continue to DOI

2014

Changfeng Fang, Baswanth Oruganti, Bo Durbeej (2014) How method-dependent are calculated differences between vertical, adiabatic, and 0-0 excitation energies? Journal of Physical Chemistry A, Vol. 118, p. 4157-4171 Continue to DOI
Olle Falklöf, Bo Durbeej (2014) Distinguishing Between Keto-Enol and Acid-Base Forms of Firefly Oxyluciferin Through Calculation of Excited-State Equilibrium Constants Journal of Computational Chemistry, Vol. 35, p. 2184-2194 Continue to DOI
Changfeng Fang, Baswanth Oruganti, Bo Durbeej (2014) Computational study of the working mechanism and rate acceleration of overcrowded alkene-based light-driven rotary molecular motors RSC Advances, Vol. 4, p. 10240-10251 Continue to DOI

2013

Olle Falklöf, Bo Durbeej (2013) Red-light absorption and fluorescence of phytochrome chromophores: a comparative theoretical study Chemical Physics, Vol. 425, p. 19-28 Continue to DOI
Olle Falklöf, Bo Durbeej (2013) Modeling of phytochrome absorption spectra Journal of Computational Chemistry, Vol. 34, p. 1363-1374 Continue to DOI
Olle Falklöf, Bo Durbeej (2013) Deciphering Excited-State Protonation and Tautomeric States of Oxyluciferin through Calculation of Excited-State Equilibrium Constants

2012

Denis Bucher, Gregory M Sandala, Bo Durbeej, Leo Radom, David M Smith (2012) The elusive 5'-deoxyadenosyl radical in coenzyme-B12-mediated reactions Journal of the American Chemical Society, Vol. 134, p. 1591-1599 Continue to DOI
Malin Uppsten, Bo Durbeej (2012) Quantum chemical comparison of vertical, adiabatic, and 0-0 excitation energies: The PYP and GFP chromophores Journal of Computational Chemistry, Vol. 33, p. 1892-1901 Continue to DOI
Bo Durbeej (2012) A computational perspective on the photochemistry of photosensory proteins: phytochromes and Anabaena sensory rhodopsin Quantum Simulations of Materials and Biological Systems, p. 169-194 Continue to DOI

2011

Angela Strambi, Bo Durbeej (2011) Initial excited-state relaxation of the bilin chromophores of phytochromes: a computational study PHOTOCHEMICAL and PHOTOBIOLOGICAL SCIENCES, Vol. 10, p. 569-579 Continue to DOI

2010

Angela Strambi, Bo Durbeej, Nicolas Ferre, Massimo Olivucci (2010) Anabaena sensory rhodopsin is a light-driven unidirectional rotor Proceedings of the National Academy of Sciences of the United States of America, Vol. 107, p. 21322-21326 Continue to DOI

2009

Bo Durbeej (2009) On the primary event of phytochrome: quantum chemical comparison of photoreactions at C4, C10 and C15 Physical Chemistry, Chemical Physics - PCCP, Vol. 11, p. 1354-1361 Continue to DOI
Bo Durbeej, Gregory M Sandala, Denis Bucher, David M. Smith, Leo Radom (2009) On the importance of ribose orientation in the substrate activation of coenzyme B12-dependent mutases Chemistry - A European Journal, Vol. 15, p. 8578-8585 Continue to DOI
Angela Strambi, Bo Durbeej (2009) Excited-state modeling of the astaxanthin dimer predicts a minor contribution from exciton coupling to the bathochromic shift in crustacyanin Journal of Physical Chemistry B, Vol. 113, p. 5311-5317 Continue to DOI

2008

O. Anders Borg, Bo Durbeej (2008) Which factors determine the acidity of the phytochromobilin chromophore of plant phytochrome? Physical Chemistry, Chemical Physics - PCCP, Vol. 10, p. 2528-2537 Continue to DOI

2007

O. Anders Borg, Bo Durbeej (2007) Relative ground and excited-state pKa values of phytochromobilin in the photoactivation of phytochrome: a computational study Journal of Physical Chemistry B, Vol. 111, p. 11554-11565 Continue to DOI
O. Anders Borg, Leif A. Eriksson, Bo Durbeej (2007) Electron-transfer induced repair of 6-4 photoproducts in DNA: a computational study Journal of Physical Chemistry A, Vol. 111, p. 2351-2361 Continue to DOI

2006

Bo Durbeej, Leif A. Eriksson (2006) Protein-bound chromophores astaxanthin and phytochromobilin: excited state quantum chemical studies Physical Chemistry, Chemical Physics - PCCP, Vol. 8, p. 4053-4071 Continue to DOI

2005

Bo Durbeej, Leif A. Eriksson (2005) Photodegradation of substituted stilbene compounds: what colors aging paper yellow? Journal of Physical Chemistry A, Vol. 109, p. 5677-5682 Continue to DOI
Bo Durbeej, O. Anders Borg, Leif A Eriksson (2005) Computational evidence in favor of a protonated chromophore in the photoactivation of phytochrome Chemical Physics Letters, Vol. 416, p. 83-88 Continue to DOI

2004

Bo Durbeej, O. Anders Borg, Leif A Eriksson (2004) Phytochromobilin C15-Z,syn → C15-E,anti isomerization: concerted or stepwise? Physical Chemistry, Chemical Physics - PCCP, Vol. 6, p. 5066-5073 Continue to DOI
Bo Durbeej, Leif A Eriksson (2004) Conformational dependence of the electronic absorption by astaxanthin and its implications for the bathochromic shift in crustacyanin Physical Chemistry, Chemical Physics - PCCP, Vol. 6, p. 4190-4198 Continue to DOI

2003

Bo Durbeej, Leif A. Eriksson (2003) Spin distribution in dehydrogenated coniferyl alcohol and associated dilignol radicals Holzforschung, Vol. 57, p. 59-61 Continue to DOI
Bo Durbeej, Leif A. Eriksson (2003) On the formation of cyclobutane pyrimidine dimers in UV-irradiated DNA: why are thymines more reactive? Photochemistry and Photobiology, Vol. 78, p. 159-167 Continue to DOI
Bo Durbeej, Leif A. Eriksson (2003) On the bathochromic shift of the absorption by astaxanthin in crustacyanin: a quantum chemical study Chemical Physics Letters, Vol. 375, p. 30-38
Bo Durbeej, Yan-Ni Wang, Leif A. Eriksson (2003) Lignin biosynthesis and degradation − a major challenge for computational chemistry High Performance Computing for Computational Science — VECPAR 2002, p. 137-165 Continue to DOI
Bo Durbeej, Leif A. Eriksson (2003) Formation of β-O-4 lignin models - a theoretical study Holzforschung, Vol. 57, p. 466-478 Continue to DOI
Bo Durbeej, Leif A. Eriksson (2003) A density functional theory study of coniferyl alcohol intermonomeric cross linkages in lignin - three-dimensional structures, stabilities and the thermodynamic control hypothesis Holzforschung, Vol. 57, p. 150-164 Continue to DOI

2002

Bo Durbeej, Leif A. Eriksson (2002) Reaction mechanism of thymine dimer formation in DNA induced by UV light Journal of Photochemistry and Photobiology A: Chemistry, Vol. 152, p. 95-101

2000

Bo Durbeej, Leif A. Eriksson (2000) Thermodynamics of the photoenzymic repair mechanism studied by density functional theory Journal of the American Chemical Society, Vol. 122, p. 10126-10132 Continue to DOI

Theoretical chemistry

Research group