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Bo Durbeej, PhD, Docent
Professor of Computational Physics

Division of Theoretical Chemistry
Linköping University
SE-581 83 Linköping

Office:  E304, Fysikhuset
Phone:  +46 (0)13 282497 
Fax:  +46 (0)13 137568
Cell:  +46 (0)73 9980983
E-mail:  bodur@ifm.liu.se 



Researcher ID

Scopus Author ID

Google Scholar ID






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

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



- AUGUST 2020: Paper in Organic Letters

- AUGUST 2020: JACS Spotlights commentary about one of our recent works

- JULY 2020: Paper in Journal of the American Chemical Society

- JULY 2019: Co-organizer of conference on excited state aromaticity and antiaromaticity (Chair: Henrik Ottosson, UU)

- FEBRUARY 2019: Invited paper in special issue of ChemPhotoChem on photoresponsive molecular switches and machines

- JANUARY 2019: Invited paper in special issue of Computational and Theoretical Chemistry on non-adiabatic dynamics

- SEPTEMBER 2018: ChemistryViews commentary about one of our recent works

- AUGUST 2018: Paper in ChemistryOpen

- JULY 2018: Paper in ChemPlusChem

- FEBRUARY 2018: One of our recent works selected for inclusion in the 2017 PCCP HOT Articles Collection

- AUGUST 2017: Paper in Organic Letters

- MAY 2017:  Review on quantum chemical design of molecular motors

- OCTOBER 2016: Audio clip from Swedish Radio P4 where I talk about the 2016 Nobel Prize in Chemistry

- FEBRUARY 2016: The clip below is from TV4 where I talk about the coloration mechanism of lobsters

- DECEMBER 2015: Cutting edge chemistry in 2015

- MARCH 2015: Chemistry World commentary about one of our recent works


Recent journal covers



Publications (peer-reviewed journal articles)

As can be seen below, I am either the first author or the last author of 48 of the 52 peer-reviewed journal articles that I have published to date.


[52] J Wang, B Oruganti and B Durbeej 

Computational comparison of chemical and isotopic approaches to control the photoisomerization dynamics of light-driven molecular motors

J Org Chem, 2021, 86, 5552

[51] J Wang, B Oruganti and B Durbeej 

Unidirectional rotary motion in isotopically chiral molecular motors: a computational analysis

Org Lett, 2020, 22, 7113

[50] B Oruganti, PP Kalapos, V Bhargav, G London and B Durbeej

Photoinduced changes in aromaticity facilitate electrocyclization of dithienylbenzene switches

J Am Chem Soc, 2020, 142, 13941

[49] B Durbeej

Competing excited-state deactivation processes in bacteriophytochromes

Adv Quantum Chem, 2020, 81, 243

[48] J Wang and B Durbeej

How accurate are TD-DFT excited-state geometries compared to DFT ground-state geometries?

J Comput Chem, 2020, 41, 1718

[47] MA Kochman and B Durbeej

Simulating the nonadiabatic relaxation dynamics of 4-(N,N-dimethylamino)benzonitrile (DMABN) in polar solution 

J Phys Chem A, 2020, 124, 2193

[46] C Fang and B Durbeej

Calculation of free-energy barriers with TD-DFT: a case study on excited-state proton transfer in indigo 

J Phys Chem A, 2019, 123, 8485

[45] MA Kochman and B Durbeej

Theoretical study of ground- and excited-state charge transfer in fulvene-based donor-acceptor systems 

J Phys Chem A, 2019, 123, 6660

[44] J Wang, B Oruganti and B Durbeej

A straightforward route to aromatic excited states in molecular motors that improves photochemical efficiency

ChemPhotoChem, 2019, 3, 450

[43] J Wang and B Durbeej  

Molecular motors with high quantum efficiency and visible-light responsiveness: meeting two challenges in one design

Comput Theor Chem, 2019, 1148, 27

[42] J Zhang, J Wang, A Sandberg, X Wu, S Nyström, H LeVine III, P Konradsson, P Hammarström, B Durbeej and M Lindgren  

Intramolecular proton and charge transfer of pyrene-based trans-stilbene salicylic acids applied to detection of aggregated proteins

ChemPhysChem, 2018, 19, 3001

[41] B Durbeej, J Wang and B Oruganti  

Molecular photoswitching aided by excited-state aromaticity

ChemPlusChem, 2018, 83, 958

[40] J Wang and B Durbeej  

Toward fast and efficient visible-light-driven molecular motors: a minimal design

ChemistryOpen, 2018, 7, 583

[39] O Falklöf and B Durbeej  

Computational identification of pyrrole ring C as the preferred donor for excited-state  proton transfer in bacteriophytochromes

ChemPhotoChem, 2018, 2, 453

[38] B Oruganti, J Wang and B Durbeej 

Quantum chemical design of rotary molecular motors

Int J Quantum Chem, 2018, 118, e25405

[37] B Oruganti, J Wang and B Durbeej 

Excited-state aromaticity improves molecular motors: a computational analysis

Org Lett, 2017, 19, 4818

[36] J Wang, B Oruganti and B Durbeej 

Light-driven rotary molecular motors without point chirality: a minimal design

Phys Chem Chem Phys, 2017, 19, 6952

[35] B Oruganti, C Fang and B Durbeej  

Assessment of a composite CC2/DFT procedure for calculating 0-0 excitation energies of organic molecules

Mol Phys, 2016, 114, 3448

[34] B Oruganti, J Wang and B Durbeej  

Computational insight to improve the thermal isomerisation performance of overcrowded alkene-based molecular motors through structural redesign

ChemPhysChem, 2016, 17, 3399

[33] B Oruganti and B Durbeej  

On the possibility to accelerate the thermal isomerizations of overcrowded alkene-based rotary molecular motors with electron-donating or electron-withdrawing substituents

J Mol Model, 2016, 22, 219

[32] O Falklöf and B Durbeej  

Steric effects govern the photoactivation of phytochromes

ChemPhysChem, 2016, 17, 954

[31] O Falklöf, B Durbeej and P Norman 

Inter-excited-state phosphorescence in the four-component relativistic Kohn-Sham approximation: a case study on lumiflavin

J Phys Chem A, 2015, 119, 11911

[30] B Oruganti, C Fang and B Durbeej 

Computational design of faster rotating second-generation light-driven molecular motors by control of steric effects

Phys Chem Chem Phys, 2015, 17, 21740

[29] S Begum, M Cianci, B Durbeej, O Falklöf, A Hädener, JR Helliwell, M Helliwell, AC Regan and CIF Watt 

On the origin and variation of colors in lobster carapace 

Phys Chem Chem Phys, 2015, 17, 16723

[28] O Falklöf and B Durbeej 

Distinguishing between keto-enol and acid-base forms of firefly oxyluciferin through calculation of excited-state equilibrium constants

J Comput Chem, 2014, 35, 2184

[27] C Fang, B Oruganti and B Durbeej 

How method-dependent are calculated differences between vertical, adiabatic, and 0-0 excitation energies?

J Phys Chem A, 2014, 118, 4157

[26] C Fang, B Oruganti and B Durbeej 

Computational study of the working mechanism and rate acceleration of overcrowded alkene-based light-driven rotary molecular motors

RSC Adv, 2014, 4, 10240

[25] O Falklöf and B Durbeej 

Red-light absorption and fluorescence of phytochrome chromophores: a comparative theoretical study

Chem Phys, 2013, 425, 19

[24] O Falklöf and B Durbeej 

Modeling of phytochrome absorption spectra

J Comput Chem, 2013, 34, 1363

[23] M Uppsten and B Durbeej 

Quantum chemical comparison of vertical, adiabatic, and 0-0 excitation energies: the PYP and GFP chromophores

J Comput Chem, 2012, 33, 1892

[22] D Bucher, GM Sandala, B Durbeej, L Radom and DM Smith 

The elusive 5'-deoxyadenosyl radical in coenzyme-B12-mediated reactions

J Am Chem Soc, 2012, 134, 1591

[21] A Strambi and B Durbeej

Initial excited-state relaxation of the bilin chromophores of phytochromes: a computational study

Photochem Photobiol Sci, 2011, 10, 569

[20] A Strambi,* B Durbeej,* N Ferre and M Olivucci          *Co-first authorship          

Anabaena sensory rhodopsin is a light-driven unidirectional rotor

Proc Natl Acad Sci USA, 2010, 107, 21322

[19] A Strambi and B Durbeej

Excited-state modeling of the astaxanthin dimer predicts a minor contribution from

exciton coupling to the bathochromic shift in crustacyanin

J Phys Chem B, 2009, 113, 5311

[18] B Durbeej

On the primary event of phytochrome: quantum chemical comparison of photoreactions at C4, C10 and C15

Phys Chem Chem Phys, 2009, 11, 1354

[17] B Durbeej, GM Sandala, D Bucher, DM Smith and L Radom

On the importance of ribose orientation in the substrate activation of the coenzyme B12-dependent mutases

Chem Eur J, 2009, 15, 8578

[16] OA Borg and B Durbeej

Which factors determine the acidity of the phytochromobilin chromophore of plant phytochrome?

Phys Chem Chem Phys, 2008, 10, 2528

[15] OA Borg and B Durbeej

Relative ground and excited-state pKa values of phytochromobilin in the photoactivation of phytochrome: a computational study

J Phys Chem B, 2007, 111, 11554

[14] OA Borg, LA Eriksson and B Durbeej

Electron-transfer induced repair of 6-4 photoproducts in DNA: a computational study

J Phys Chem A, 2007, 111, 2351

[13] B Durbeej and LA Eriksson

Protein-bound chromophores astaxanthin and phytochromobilin: excited state quantum chemical studies

Phys Chem Chem Phys, 2006, 8, 4053

[12] B Durbeej, OA Borg and LA Eriksson

Computational evidence in favor of a protonated chromophore in the photoactivation of phytochrome

Chem Phys Lett, 2005, 416, 83

[11] B Durbeej and LA Eriksson

Photodegradation of substituted stilbene compounds: what colors aging paper yellow?

J Phys Chem A, 2005, 109, 5677

[10] B Durbeej, OA Borg and LA Eriksson

Phytochromobilin C15-Z,syn → C15-E,anti isomerization: concerted or stepwise?

Phys Chem Chem Phys, 2004, 6, 5066

[9] B Durbeej and LA Eriksson

Conformational dependence of the electronic absorption by astaxanthin and its implications for the bathochromic shift in crustacyanin

Phys Chem Chem Phys, 2004, 6, 4190

[8] B Durbeej, Y-N Wang and LA Eriksson

Lignin biosynthesis and degradation – a major challenge for computational chemistry

Lect Notes Comput Sci, 2003, 2565, 137

[7] B Durbeej and LA Eriksson

Formation of ß-O-4 lignin models – a theoretical study

Holzforschung, 2003, 57, 466

[6] B Durbeej and LA Eriksson

On the formation of cyclobutane pyrimidine dimers in UV-irradiated DNA: why are thymines more reactive?

Photochem Photobiol, 2003, 78, 159

[5] B Durbeej and LA Eriksson

On the bathochromic shift of the absorption by astaxanthin in crustacyanin: a quantum chemical study

Chem Phys Lett, 2003, 375, 30

[4] B Durbeej and LA Eriksson

A density functional theory study of coniferyl alcohol intermonomeric cross linkages in lignin – three-dimensional structures, stabilities and the thermodynamic control hypothesis

Holzforschung, 2003, 57, 150

[3] B Durbeej and LA Eriksson

Spin distribution in dehydrogenated coniferyl alcohol and associated dilignol radicals

Holzforschung, 2003, 57, 59

[2] B Durbeej and LA Eriksson

Reaction mechanism of thymine dimer formation in DNA induced by UV light

J Photochem Photobiol A, 2002, 152, 95

[1] B Durbeej and LA Eriksson

Thermodynamics of the photoenzymic repair mechanism studied by density functional theory

J Am Chem Soc, 2000, 122, 10126

Publications (peer-reviewed book chapters)


[1] B Durbeej 

A computational perspective on the photochemistry of photosensory proteins:

phytochromes and Anabaena sensory rhodopsin

In Quantum Simulations of Materials and Biological Systems,

Eds J Zeng, RQ Zhang and HR Treutlein, Springer Netherlands, 2012, pp 169-194

Responsible for this page: Mathieu Linares

Last updated: 04/21/21