Welcome to the website of the Crespo-Otero research group at Queen Mary University of London! Our research is focused on the application and development of computational chemistry methods to understand photo-phenomena and chemical reactions.



We are always interested in hearing from potential new members and collaborators. Applications for funding can take some time so get in touch.

Get in touch:  r.crespo-otero@qmul.ac.uk

21/03/2021 One more paper from our former PhD student Le! Project in collaboration with Mike Watkinson and Chris Jones. Protect to detect: A Golgi apparatus targeted probe to image mobile zinc through the use of a lipophilic cell-labile protecting group strategy, now available on Sensors and Actuators B: Chemical. Check it out here.

01/03/2021 Our paper on Engineering the electronic and optical properties of 2D porphyrin paddlewheel metal-organic frameworks in collaboration with Ricardo Grau Crespo has been accepted for publication in JPhys Energy. Check it out here.

25/01/2021 Congratulations Miguel and Ljiljana! Our paper on the Role of Conical Intersections on the Efficiency of Fluorescent Organic Molecular Crystals has been accepted for publication in J. Phys. Chem. A. Check it out here.

05/11/2020 Our last paper on Organic room-temperature phosphorescence from halogen-bonded organic frameworks in collaboration with Yi-Lin Wu and Michael Wasielewski has just been accepted for publication in Chemical Science. Congratulations Ljiljana! Check it out here.

01/10/2020 Big Welcome from all the Crespo-Otero group to our new PhD student Anant.

16/07/2020 Congratulations Ljiljana! Our last paper “Aggregation Induced Emission in the Tetraphenylthiophene Crystal: The Role of Triplet States” has been accepted for publication in J. Phys. Chem. C and has been selected as ACS editor’s choice article. Check it out here.

10/2/2020 Big welcome to Federico, the new postdoc joining the group. Have fun!

15/1/2020 More congratulatons to Michael and Miguel for a great start of 2020. Our work on “Molecular and Crystalline Requirements for Solid State Fluorescence Exploiting Excited State Intramolecular Proton Transfer” has been accepted for publication in Journal of Materials Chemistry C, Check it out here.

7/1/2020 A great beguinning of 2020! Congratuations Miguel, Michael and Amir. Our last work “fromage: A library for the study of molecular crystal excited states at the aggregate scale” has been accepted for publication in Journal of Computational Chemistry. Check it out here.

6/1/2020 A warm welcome to the team to Alex Aziz who will covering Rachel during her maternity leave and will be doing research and having fun in the group.

1/12/2019 Congratulations to Rachel and husband David on the occasion of the birth of little baby daughter Anna. The youngest member of the Crespo Otero group yet!

16/10/2019 Our paper “Endoplasmic reticulum targeting fluorescent probes to image mobile Zn2+” in colaboration with Mike Watkinson and Chris Jones has been accepted for publication in Chemical Science!!! Check it out here.

10/10/2019 Our paper “An alternative modular ‘click-SNAr-click’ approach to develop subcellular localised fluorescent probes to image mobile Zn2+” in colaboration with Mike Watkinson and Chris Jones has been accepted for publication in Organic & Biomolecular Chemistry. Chek it out here.

11/09/2019 Congratulations to the Boss!!! Rachel has been promoted to Senior Lecturer.

5/7/2019 Congratulations Miguel for another poster prize!!! This time Miguel has been awarded the PCCP poster prize at the 9th Molecular Quantum Mechanics Conference (MQM2019) held in Heidelberg (Germany)

miguel poster prize

4/7/2019 Great News!!! The group has been awarded a Leverhulme Research Grant. Stay tuned!!! We’ll be advertising positions for one PDRA and one PhD very soon!!!

5/6/2019 Our paper on Ultrafast photo-induced dynamics of 1,3-cyclohexadiene using XMS-CASPT2 surface hopping in colaboration with Dr Iakov Polyak, Prof. Mario Barbatti and Prof. Peter J. Knowles has been accepted for publication in J. Chem. Theory Comput.!!! Check it out here.

3/5/2019 Congratulations Ljiljana!! Our paper on the understanding of aggregation induced emission in a propeller shaped blue emitter has been accepted for publication in ChemPhotoChem!!! Check it out here. 


25-28/4/2019 Rachel gave a talk at the Symposium on Electronic Structure and Dynamics of Complex Systems celebrated in Beijing on the occasion of Prof. Walter Thiel’s 70th Birthday. 


28/3/2019 Congratulations to Miguel who was runner-up with his poster at The 6th Computational Molecular Science (CMS) meeting held at the University of Warwick.

miguel runner-up
poster miguel

21/3/2019 Congratulations to Michael on successfully defending his thesis! First Doctor from the Crespo-Otero group AKA Dr Michael Dommett.


14/3/2019 Congratulations Miguel and Michael! Our paper on ONIOM(QM:QM’) Electrostatic Embedding Schemes for Photochemistry in Molecular Crystals has been accepted for publication in J. Chem. Theory Comput. ! Check it out here.

15/2/2019 Congratulations Miguel!!! Miguel was runner-up in this year’s talks at the TYC student day.

15/2/19 Miguel is runner-up for the best talk at TYC

9/1/2019 Rachel gave a talk at the Annual meeting of the Spectroscopy and Dynamics Interest Group of the Royal Society of Chemistry.


14/12/2018 The Crespo-Otero Group survives the “Grilled Meat Challenge” at the Christmas Dinner!!!

13/12/2018 Congratulations to Miguel for winning the Prize for the second best talk at the MRI Christmas Symposium 2018!!


10/12/2018 Our Focus Review on Aggregation‐Induced Emission in collaboration with Prof. Lluis Blancafort has been accepted for publication in Chem. Asian J.! Check it out here.


27/11/2018 A fruitful collaboration with the group of Dr Devis Di Tommaso. Our paper on water oxidation catalysed by quantum-sized BiVO4 has been accepted for publication in J. Mater. Chem. A! Check it out here


15/11/2018 Great way to start the day! Our last work in collaboration with the group of Prof Wolfram Sander has been accepted for publication in JACS! Check it out here

25/10/2018 Our last collaboration with the group of Dr Chris Jones has been accepted for publication as a feature article in Synthesis! Check it out here

21/09/2018 Rachel gave a talk on how computational modelling can be used to understand Aggregation induced emission in crystals at the RSC Photochemistry Group Early Career Members Meeting. Miguel and Liljiana presented posters about their research projects.

Rachel talk
Miguel_RSC photochemistry
Liljiana_RSC photochemistry

08/08/2018 Our last paper in collaboration with the group of Prof Mike Watkinson just got accepted in Chemical Communications!!!

01/08/2018 Big welcome to our new postdoc Ljiljana !!!

31/07/2018 2nd year student Amir Sidat is expending the summer with us with a Kirk Bursary. Enjoy the time with the group!

25/07/2018 Rachel attended the TYC 5th Energy Workshop: From Atoms to Applications. Co-organised with Prof. David O Scanlon (University College London), Prof. Aron Walsh (Imperial College London) and Prof. Mark van Schilfgaarde (Kings College London).


14/06/2018 We hosted a TYC Soiree on Excited States Dynamics. Great talks by Basile Churchod and Tom Penfold!

16/05/2018 Check out our last Chemical Reviews on  Nonadiabatic Mixed Quantum–Classical Dynamics


03/04/2018 We are looking for a postdoc to work on excited states in molecular crystals. If you are interested follow this link.   (already filled)

06/03/2018 Rachel has been awarded an EPSRC New Investigator Award. We will be hiring a postdoc soon!   


05/03/2018 We are looking for an outstanding candidate to apply for a “Marie Curie Individual Fellowship For more details contact Rachel (r.crespo-otero@qmul.ac.uk). 

16/02/2018 Michael gave a talk and Miguel presented a poster at the TYC student day at UCL. Congratulations to Michael on his runner up prize for best talk! 


16/01/2018 Rachel gave a talk at the CHAMPS kickoff meeting (Bristol). 

09/01/2018 Rachel gave a talk at COST meeting “Formation and destruction of molecules by UV and X-ray radiation COST Action 1401 Our Astrochemical History” (University of Bristol). 

20/12/2017 The group is now a member of the HPC Materials Chemistry consortium (EPSRC). 

28/12/2017 We are looking for an outstanding candidate to apply for the CSC scholarship (China). For more details contact Rachel (r.crespo-otero@qmul.ac.uk). 

20/12/2017 The group is now a member of the UK’s HEC Materials Chemistry Consortium (MCC). 

14/12/2017 Rachel gave a seminar at the ETN Green Carbon School organised by the MRI. 

8/12/2017 Our paper on aggregation-induced emission in molecular crystals has been accepted in Journal of Physical Chemistry Letter. Congratulations to Michael and Miguel! Well done guys!   


04/12/2017 Michael gave a talk and Miguel presented a poster at the MRI Christmas Simposium. 

13/10/2017 We are looking for an outstanding candidate to apply for the Newton international fellowship. For more details contact Rachel (r.crespo-otero@qmul.ac.uk). 

14/09/2017 Rachel has given a talk at the The MMM Hub: Accelerating Materials and Molecular Modelling (organised by the TYC).

27/08/2017-01/09/2017 Michael, Miguel and Rachel attended WATOC2017. A picture from the poster session :-).


15/08/2017 Our first paper in collaboration with the Jones group has been accepted in Organic Letters!

25/05/2017-26/05/2017 Rachel gave a Newton-X  tutorial at Macumb 2017 (UAM, Madrid, Spain). 

21/03/2017 Rachel gave a seminar at the Centre for Condensed Matter  and Materials Physics (CCMPT, School of Physics and Astronomy, QMUL). 

19/03/2017-22/03/2017 Michael and Miguel presented posters at the Computational Molecular Science Conference (CMSC 2017) at the University of Warwick. 

24/01/2017 Michael and Miguel presented posters at the School of Physics and Astronomy during Thomas Young Centre student day .  

12/01/2017 We are inviting applications to work on the project “Modelling of hybrid nanostructures for nanoelectronics and renewable applications” in collaboration with Palma’s group. Check the details here

06/01/2017 Congratulations to Michael on his first paper! “Excited state proton transfer in 2′-hydroxychalcone derivatives” is already online. 


15/12/2016 Michael gave a talk on “From Molecules to Materials: Excited State Proton Transfer and Aggregation Induces Emission in 2′-hydroxychalcone Derivatives” at the Photochromism and thermochromism meeting at the University of  Namur, Belgium. 

15/11/2016  “Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks“, a paper in collaboration with Grau-Crespo’s group at the University of Reading and other colleagues, was accepted in Angewandte Chemie and featured on the front cover. 


07/11/2016-10/11/2016 Michael and Rachel attended “Excited State Bridging Scales” conference in Marseille. Rachel has given a talk and Michael presented a poster. 

29/09/2016  Miguel (PhD student) and Scott (MSc student) joined the group. Welcome guys! 

02/09/2016  Methods to simulate steady and time-resolved photoelectron spectra based on nuclear ensembles are now available in Newton-X.  Paper accepted in JCTC.  

24/08/2016  The paper “Insights on the Auxochromic Properties of Guanidinium Group” is already online.  

16/08/2016  Our paper “Tunable optical properties of OH-functionalised graphene quantum dots” in collaboration with K. R. Geethalakshmi (Nanyang Technological University Singapore) is already online. The paper was featured as “Hot paper” and included in the 2016 themed collection. 

uno - 1.png

15/08/2016  Rachel joined the Editorial Board of Scientific Reports


17/06/2016  We are inviting applications for a Queen Mary-CONACYT (Mexico) joint PhD scholarship to work in our group in collaboration with the Dr. Matteo Palma’s group. 

16/06/2016  Rachel gave a talk (online) on “Modelling of excited states” at the Introductory Course on Quantum Espresso, Universidad Iberoamericana, Mexico. 

09/06/2016  Prof. Mario Barbatti (Aix Marseille Université) gave a talk on “Simulations of Organic Materials with Optical Activity: Method Advances, Appraisal, and Applications” at the School of Biological and Chemical Sciences.    

30/05/2016  Our collaborator Nawee Kungwan (Chiang Mai University, Thailand) is visiting our group for three months.    

 13/04/2016  Lourdes, from the Autonomous University of Madrid, is visiting our group for tw0 months. Welcome, Lourdes!    

23/03/2016- 24/03/2016  We very much enjoyed RAMM2016! Thanks to our sponsors (TYC, EPSRC and SCM), speakers, and participants!  

29/02/2016 Rachel gave a talk at the Chemistry Research Colloquium at the University of Reading. 

25/02/2016  A PhD position is available in our group to start in October 2016. (Update: Position now filled!) 

09/02/2016 Michael presented a poster at the Thomas Young Centre 10th anniversary symposium.   

09/02/2016 Our first paper in collaboration with the Palma’s group was accepted in JACS. 

08/02/2016 Rachel gave a talk at the Online Winter School on Computational Chemistry

03/02/2016 Prof. Aron Walsh (University of Bath) gave a talk on “An Elementary Quest for Functional Materials” as part of the Chemistry & Biochemistry & Cell & Molecular Biology seminar series. 

04/12/2015 Band energy control of molybdenum oxide by surface hydration” is already online. 

24/11/2015- 27/11/2015  Rachel gave a talk at the “Molecular Design Conference and Workshop” at Chiang Mai University. We had a nice Newton-X workshop! 

28/09/2015  Michael joined the group! Welcome Michael!

14/09/2015  We are co-organizing the Recent Appointees in Materials Modelling conference (RAMM2016) here at QMUL on 23rd and 24th March.


09/09/2015  Summer is gone! Thanks Ingrid, Pandian, Marti and Niklas for all the hard work! Looking forward to having you back!

04/07/2015 “Stepwise Double Excited-State Proton Transfer Is Not Possible in 7-Azaindole Dimer” is already online. 

04/07/2015 Our paper “Complexes of Nitric Oxide with Water and Imidazole” is already online. 

07/06/2015 Our paper “Variation in Surface Ionization Potentials of Pristine and Hydrated BiVO4” was accepted in Journal of Physical Chemistry Letters. 

27/04/2015 Third year MSc student Ingrid Oevreeide will join our group during summer funded by an Undergraduate Bursary from the Royal Society of Chemistry. 


08/03/2015  We have a PhD position to start in October 2015. Check the add here (Update: Position now filled! We welcome applications from self-funded students).

25/02/2015 Our review aboutSurface Hopping Dynamics with DFT Excited States is already online.  

09/02/2015  Rachel gave a seminar at the Queen Mary University of London. 

07/01/2015  Rachel joined the School of Biological and Chemical Sciences at Queen Mary University of London.

Leave a Reply

Fill in your details below or click an icon to log in:

WordPress.com Logo

You are commenting using your WordPress.com account. Log Out /  Change )

Google photo

You are commenting using your Google account. Log Out /  Change )

Twitter picture

You are commenting using your Twitter account. Log Out /  Change )

Facebook photo

You are commenting using your Facebook account. Log Out /  Change )

Connecting to %s