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