# School of Chemistry

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## Arend Dijkstra

University Academic Fellow

Member of the Computational Chemistry and Chemical Physics group

### Contact details

Room: 2.89bTel: +44 (0)113 3439407

Email: A.G.Dijkstra@leeds.ac.uk

### Keywords

Photoactive molecular complexes

Open quantum system approach to ultrafast dynamics

Optical spectroscopy and ultrafast diffraction

## Research interests

My research interests are focused on understanding ultrafast electronic and nuclear dynamics in large molecular complexes after photoexcitation. In these systems, the light can be essential for the function, such as in natural or artificial photosynthesis, or detrimental, as in UV light absorped by DNA. Light can also be used as a probe or to trigger desired behaviour, for example in a photo switch.

Because we are interested in the theoretical description of large systems, an exact quantum approach is often not possible. Therefore, we divide the system into a part that is described exactly, and a part that is treated as a bath. The challenge is to properly model the effects of decoherence and dephasing on the quantum dynamics. We aim to connect directly to experimental data obtained from optical spectroscopy and ultrafast X-ray and electron diffraction. We have also explored applications of our approach to the theory of non-Markovian quantum dynamics.

## Publications

**Prokhorenko VI, Picchiotti A, Pola M, Dijkstra AG, Miller RJD** New Insights into the Photophysics of DNA Nucleobases *Journal of Physical Chemistry Letters* **7** 4445-4450, 2016

DOI:10.1021/acs.jpclett.6b02085

View abstract

**Dijkstra AG, Duan HG, Knoester J, Nelson KA, Cao J** How two-dimensional brick layer J-aggregates differ from linear ones: Excitonic properties and line broadening mechanisms *Journal of Chemical Physics* **144** -, 2016

DOI:10.1063/1.4944980

**Iles-Smith J, Dijkstra AG, Lambert N, Nazir A** Energy transfer in structured and unstructured environments: Master equations beyond the Born-Markov approximations *Journal of Chemical Physics* **144** -, 2016

DOI:10.1063/1.4940218

**Duan HG, Dijkstra AG, Nalbach P, Thorwart M** Efficient tool to calculate two-dimensional optical spectra for photoactive molecular complexes *Physical Review E - Statistical, Nonlinear, and Soft Matter Physics* **92** -, 2015

DOI:10.1103/PhysRevE.92.042708

**Dijkstra AG, Tanimura Y** Linear and third- and fifth-order nonlinear spectroscopies of a charge transfer system coupled to an underdamped vibration *Journal of Chemical Physics* **142** -, 2015

DOI:10.1063/1.4917025

**Zanni M, Jemmis ED, Aravamudhan S, Pallipurath A, Arunan E, Schnedermann C, Mishra AK, Warren M, Hirst JD, John F, Pal R, Helliwell JR, Moirangthem K, Chakraborty S, Dijkstra AG, Roy Chowdhury P, Ghiggino K, Miller RJD, Meech S, Medhi H, Hariharan M, Ariese F, Edwards A, Mallia AR, Umapathy S, Meedom Nielsen M, Hunt N, Tian ZY, Skelton J, Sankar G, Goswami D** Time and Space resolved Methods: General discussion *Faraday Discussions* **177** 263-292, 2015

DOI:10.1039/c5fd90017d

**Zanni M, Jemmis ED, Aravamudhan S, Arunan E, Hunt N, Mukhopadhyay S, Shepherd HJ, Keshavamurthy S, Dijkstra AG, Ashfold M, Prabal Goswami H, Nenov A, Medhi H, Ghiggino K, Moirangthem K, Miller RJD, Goswami D, Umapathy S, Helliwell JR, Hirst JD, Meech S, Mukamel S, Bagchi B, Buron-Le Cointe M** Local and Global Dynamics: General discussion *Faraday Discussions* **177** 381-403, 2015

DOI:10.1039/C5FD90018B

**Dijkstra AG, Wang C, Cao J, Fleming GR** Coherent exciton dynamics in the presence of underdamped vibrations *Journal of Physical Chemistry Letters* **6** 627-632, 2015

DOI:10.1021/jz502701u

**Van Der Vegte CP, Dijkstra AG, Knoester J, Jansen TLC** Calculating two-dimensional spectra with the mixed quantum-classical ehrenfest method *Journal of Physical Chemistry A* **117** 5970-5980, 2013

DOI:10.1021/jp311668r

**Dijkstra AG, Tanimura Y** Non-Markovianity: Initial correlations and nonlinear optical measurements *Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences* **370** 3658-3671, 2012

DOI:10.1098/rsta.2011.0203

**Dijkstra AG, Tanimura Y** The role of the environment time scale in light-harvesting efficiency and coherent oscillations *New Journal of Physics* **14** -, 2012

DOI:10.1088/1367-2630/14/7/073027

**Dijkstra AG, Tanimura Y** System bath correlations and the nonlinear response of qubits *Journal of the Physical Society of Japan* **81** -, 2012

DOI:10.1143/JPSJ.81.063301

**Kuik M, Koster LJA, Dijkstra AG, Wetzelaer GAH, Blom PWM** Non-radiative recombination losses in polymer light-emitting diodes *Organic Electronics: physics, materials, applications* **13** 969-974, 2012

DOI:10.1016/j.orgel.2012.02.009

**Jansen TLC, Dijkstra AG, Watson TM, Hirst JD, Knoester J** Erratum: Modeling the amide i bands of small peptides (The Journal of Chemical Physics (2006) 125 (044312)) *Journal of Chemical Physics* **136** -, 2012

DOI:10.1063/1.4722584

**Dijkstra AG, Jansen TLC, Knoester J** Modeling the vibrational dynamics and nonlinear infrared spectra of coupled amide i and II modes in peptides *Journal of Physical Chemistry B* **115** 5392-5401, 2011

DOI:10.1021/jp109431a

**Dijkstra AG, Jansen TLC, Knoester J** Two-dimensional spectroscopy of extended molecular systems: Applications to energy transport and relaxation in anα-helix *Journal of Physical Chemistry A* **114** 7315-7320, 2010

DOI:10.1021/jp9111124

**Dijkstra AG, Tanimura Y** Non-Markovian entanglement dynamics in the presence of system-bath coherence *Physical Review Letters* **104** -, 2010

DOI:10.1103/PhysRevLett.104.250401

**Dijkstra AG, Tanimura Y** Correlated fluctuations in the exciton dynamics and spectroscopy of DNA *New Journal of Physics* **12** -, 2010

DOI:10.1088/1367-2630/12/5/055005

**Bloem R, Dijkstra AG, Jansen TLC, Knoester J** Simulation of vibrational energy transfer in two-dimensional infrared spectroscopy of amide i and amide II modes in solution *Journal of Chemical Physics* **129** -, 2008

DOI:10.1063/1.2961020

**Dijkstra AG, La Cour Jansen T, Knoester J** Localization and coherent dynamics of excitons in the two-dimensional optical spectrum of molecular J -aggregates *Journal of Chemical Physics* **128** -, 2008

DOI:10.1063/1.2897753

**Dijkstra AG, La Cour Jansen T, Bloem R, Knoester J** Vibrational relaxation in simulated two-dimensional infrared spectra of two amide modes in solution *Journal of Chemical Physics* **127** -, 2007

DOI:10.1063/1.2786455

**Heijs DJ, Dijkstra AG, Knoester J** Ultrafast pump-probe spectroscopy of linear molecular aggregates: Effects of exciton coherence and thermal dephasing *Chemical Physics* **341** 230-239, 2007

DOI:10.1016/j.chemphys.2007.06.050

**La Cour Jansen T, Dijkstra AG, Watson TM, Hirst JD, Knoester J** Modeling the amide I bands of small peptides *Journal of Chemical Physics* **125** -, 2006

DOI:10.1063/1.2218516

**Dijkstra AG, Knoester J** Collective oscillations and the linear and two-dimensional infrared spectra of inhomogeneousβ-sheets *Journal of Physical Chemistry B* **109** 9787-9798, 2005

DOI:10.1021/jp044141p

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