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Dr Ricardo Grau-Crespo, MRSC, MInstP

Lecturer in Physical Chemistry

Department of Chemistry

University of Reading

Whiteknights, Reading RG6 6AD

United Kingdom


Telephone: +44 (0)118 378 7180

E-mail: r.grau-crespo@reading.ac.uk

Full List of Publications



- 3 November 2016: PhD position available in my research group starting in September 2017. Topic: understanding the incorporation of trace elements in stalagmites as a record of past volcanic eruptions in the planet. More details can be obtained by email to me.

- 25 October 2016: Paper accepted in Angewandte Chemie - International Edition, on mixed-linker zeolitic imidazolate frameworks and their potential applications in photocatalysis. This was work a collaboration with the group of Dr Said Samad in the University Pablo de Olavide, Seville, Spain, and others. 

- 26 September 2016: New paper accepted in Physical Review B, about electron and phonon transport in nickel shandite. This is a collaboration with the group of Prof. Anthony Powell in Reading. Read a pre-print here

- 19 September 2016: New PhD student in the group. Mr Victor Posligua, from Ecuador, has just joined us. 

- 16 June 2016: New paper published in Chem. Eur J., resulting from a collaboration with Dr Rabdel Ruiz-Salvador and Dr Said Hamad (Universidad Pablo de Olavide, Spain), about diffusion in Ge-containing zeolites. Open access, read it here.

- 18 March 2016: New paper out in collaboration with Prof. Geoff Thornton's group (UCL), about acetate molecules adsorbed on TiO2 surfaces. Read it here.

- 19-21 January 2016: Contributing to the VASP tutorials at the Joint MCC-UKCP-EPCC Workshop on Ab Initio Periodic Codes in Daresbury. 

- 4-8 January 2016: Visiting the JN Centre for Advanced Scientific Research (JNCASR) in Bangalore, India, as part of my British Council - funded UKIERI grant. 

- 20 October 2015: Paper on photocatalytic MOFs published in the Journal of Materials Chemistry A. This is work in collaboration with colleagues from Seville, Spain, funded by a Royal Society exchange grant. Read the article here and a UoR's press release here

- 1 October 2015: My first PhD student, Tom Mellan, has just passed his viva with minor corrections!

- 24 September 2015: The first paper by my PhD student Jorge Ontaneda, on Pd/Re interfaces, has been accepted on the Journal of Physical Chemistry C. This was work done in collaboration with Dr. Roger Bennett at Reading. Read it here

- 22-24 September 2015: Attending the EPSRC Workshop "Developing Tomorrow's Leaders" in Bristol. 

- 16 September 2015: Giving an invited seminar at the University of Cadiz, Spain, on the simulation of solids with site disorder.  

14-18 September 2015: Visiting the University Pablo de Olavide in Seville, Spain, to work in collaborative project on metallo-organic frameworks, with Dr Said Hamad.

- 12 August 2015:  New paper accepted, first-authored by my PhD student Tom Mellan and in collaboration with Prof. Sohrab Ismail-Beigi (Yale): Find it here.  

- 7 August 2015: The symposium "Theory and experiment in mixed carbon / boron nitride nanostructures", which I organised, is taking place at the University of Reading. Ten talks are presented by researchers from UK, India and the US.  

- 4 August 2015: Welcoming Ms Anjali Singh, PhD student at JNCASR, India, who is starting a 2-month visit to my group today. 

- 10 - 11 June 2015: Attending the Royal Society's discussion meeting "Catalysis making the world a better place" at Checheley Hall. 

- 27 April - 1 May 2015: Visiting Universidad Pablo de Olavide in Seville, Spain, as part of a Royal Society - funded project on photocatalytic MOFs. 

- 21 April 2015: Our paper about the electronic properties and band alignment of carbon-substituted 2D boron nitride has been published in PCCP. This was work by our UKIERI (UK-INDIA-US collaboration) project. Read it here, it is Open Access!

- 1 April 2015: My first-year PhD student Jorge Ontaneda is presenting his work at the Interdisciplinary Surface Science Conference in Birmingham. 

- 31 March 2015: My PhD student Tom Mellan has submitted his first paper as corresponding author. It is about the importance of anisotropic Coulomb interactions in LaMnO3. This was work in collaboration with Prof. Sohrab Ismail-Beigi (Yale). A pre-print can be found here

- 17 March 2015: Article about the inversion thermodynamics and electronic properties of spinel oxides and sulphides has been accepted in Physical Review B. This was work in collaboration with colleagues at UCL. Arxiv version here. 

- 2 March 2015:  Paper submitted, describing and experimental/theoretical study of shandite materials with good thermoelectric behaviour. This is the first paper of my PhD student Alex Aziz and the first resulting from my collaboration with the group of Prof. Anthony Powell here at Reading. 

- 11 February 2015: I have received funding from the University of Reading's Centre for Past Climate Change, to host a summer research student for 3 months investigating the incorporation of trace elements into stalagmite calcite as a paleo-volcanic record. This will be done in collaboration with Prof. Dominik Fleitmann and Dr Stuart Black in the Archaeology Department. 
- 13-18 January 2015: Visiting the JN Centre for Advanced Scientific Research in Bangalore, India as part of my UKIERI collaboration, and lecturing at the Winter School on “Materials and Processes for Applications in Energy and Environment”. 

- 6 November 2014: I was one of the four UoR academics awarded a Fellowship of the Higher Education Academy (HEA) through the University's new FLAIR Continuous Professional Development (CPD) scheme

- 24 October 2014: I have joined the Editorial Board of Scientific Reports

- 28 September 2014: Paper mentioned below published in Surface Science

- 22 September 2014: Our paper titled "Adsorption of organic molecules at the TiO2(110) surface: the effect of van der Waals interactions" has been accepted by the journal Surface Science. ArXiv version.

31 July -1 August 2014: Attending the RAMM (Recent Appointees in Materials Modelling) Conference at Imperial College, London. 

30 July 2014: Our paper about the incorporation of cobalt in calcite, written in collaboration with colleagues from the University of Oviedo and University College London, has been accepted in Geochimica et Cosmochimica Acta. 

- 30 June 2014:  Attending the 15th International Conference on Theoretical Aspects of Catalysis, at UCL, London. 

2 June 2014: New paper published in Chemical Physics Letters about the density functional theory description of vanadium dioxide - Click here to read. 

- 12 May 2014: New paper published in PCCP, in collaboration with UCL colleagues, about the surface chemistry of magnetite (Fe3O4) - Click here to read. 

- 28 April 2014: Sharmila Shirodkar, from the JN Centre for Advanced Scientific Research in Bangalore, India, is starting a two-month collaboration visit to my group.  

- 27 April 2014: Examining the PhD thesis "Modelling of semiconductors and correlated oxides with point defects by first-principle methods" by Mr Hao Wang at KAUST, Saudi Arabia. 

- 27-30 March 2014: I am visiting Purdue University in the US, to meet my collaborators Prof. Tim Fisher (Purdue) and Prof. Umesh Waghmare (JNCASR) in a British Council - funded project on boron carbonitrides nanostructures. In the photo, left to right: Tim, Rajib (Tim's postdoc working on the experimental side of the project), Umesh and me.  

10 March 2014: See here my review, published by Chemistry World, on Richard LeSar's book "Introduction to Computational Materials Science". 

- 12 March 2014: I gave a seminar at the University of Reading's Centre for Past Climate Change, to which I am now affiliated. 

- 4th February 2014: Mr Jorge Ontaneda, who is currently based at Universidad Tecnica Particular de Loja, in Ecuador, has received 200k USD funding from the Ecuadorean agency SENECyT, to join my group as a PhD student starting in April 2014, and has been already accepted by the UoR  and got his UK student visa. Well done! We look forward to welcoming you here in April, Jorge!

- 18th December 2013: I gave a contributed talk on the LiOx/MnO2 system and Li-air batteries at the Solid State Group Meeting of the Royal Society of Chemistry, University of Bath. 

15th November 2013: Our work on Li and O adsorption on MnO2, relevant to the understanding of Li-air batteries, has been featured in the front cover of the Journal of Materials Chemistry A:

- 4th November 2013: Jorge Gonzalez-Lopez, a PhD student from the group of Dr Angeles Fernandez-Gonzalez, in the University of Oviedo, is visiting my group for six weeks from today, to continue our collaboration on Co-bearing minerals. 

28th October 2013: I am giving the Department seminar at Chemistry@Reading.

22nd October 2013: I've just been awarded a £12k grant from the Royal Society's International Exchange Scheme, for a two-year collaboration with Dr. Said Hamad (Universidad Pablo de Olavide, Sevilla, Spain) on photocatalytic metal-organic frameworks. 

- 1st October 2013: Alex Aziz is joining my group to start a PhD on modelling thermoelectric materials. This project will be in collaboration with the experimental group of Prof Anthony Powell

30th September 2013: Tom Mellan's paper on the adsorption of Li and oxygen at the surface of MnO2 (relevant for Li-air batteries) has been accepted in the Journal of Materials Chemistry A. Read it here.

1st September 2013: I started my new job as Lecturer in Physical Chemistry at the Chemistry Department of the University of Reading

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