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Materials Theory Group



Dr Bartomeu  Monserrat
Gianna Angelopoulos Lecturer in Computational Materials Science
Professor Chris J Pickard
Sir Alan Cottrell Professor of Materials Science
+44 (0)1223 334338


Lewis Conway
Research Associate
Ms Nichola  Daily
Group Secretary, Administration
Dr Yun  Liu
Postdoctoral Research Associate
Dr Ziheng  Lu
Postdoctoral Research Associate
+44 (0)1223 334335
Dr Joseph  Nelson
Postdoctoral Research Associate
AIMR Joint Centre Scientist
Postdoctoral By-Fellow, Churchill College
+44 (0)1223 334335
Dr W. Chuck Witt
Junior Research Fellow (Christ's College)
Schmidt Science Fellow
+44 (0)1223 334335

Graduate Students

 Arjun  Ashoka
PhD student, Gates Scholar and Winton Scholar
 Alan  Bowman
PhD student, Winton Scholar
 Ivona  Bravić
PhD student
+44(0)1223 3 36073
 Siyu  Chen
PhD student, EPSRC CDT in Computational Methods in Materials Science
 Yuchen  Hu
PhD student, EPSRC and Trinity Henry-Barlow Scholarship
 Gunnar  Lange
PhD student, Aker Scholar
 Bo  Peng
PhD student, Winton Scholar
 Ben  Shires
PhD student, EPSRC CDT in Computational Methods in Materials Science
+44 (0)1223 334335
 Bonan  Zhu
Affliated Member


Associate Professor Kazuto  Akagi
Associate Professor, Materials Physics Group, M. Kotani Laboratory
Visiting from Université PSL (Paris Sciences & Lettres)


Prof Defang  Duan
Associate Professor of Jilin University
Dr. Hisao  Nakamura
Senior Research Scientist, Research Center for Computational Design of Advanced Functional Materials, AIST, Japan
+44 (0)1223 334335
Dr Zhun-Yong  Ong
Dr Georg  Schusteritsch
Postdoctoral Research Associate
+44 (0)1223 334335
Dr John  Trail
Postdoctoral Research Associate

Latest news

Visualising potential energy surfaces using dimensionality reduction

25 November 2021

Computational structure prediction has emerged as a highly successful approach to the discovery of new materials. Candidate structures are created by constructing the most stable configurations that can be adopted by a given...

The elements of life under pressure

1 July 2021

First-principles structure prediction sheds light on high-pressure compounds formed from carbon, hydrogen, nitrogen and oxygen.

AIRSS for battery cathode materials

15 June 2021

A team of researchers at Cambridge and University College London have developed a computational framework for battery cathode exploration based on ab initio random structure searching.

Anatase-like Grain Boundary Structure in Rutile Titanium Dioxide

30 April 2021

A collaboration between researchers at Cambridge and AIMR has shed light on grain boundary structures in titania.

Physics World Breakthrough of the Year finalists for 2020

17 December 2020

A paper coauthored by Chris Pickard and Bartomeu Monserrat has been selected as a Top 10 finalist in Physics World's breakthroughs of the year for 2020.

An upper limit for the speed of sound

17 November 2020

A collaboration involving Bartomeu Monserrat and Chris Pickard was featured on both the University website and the Department website .

New fellowships for Chuck

17 November 2020

Congratulations to Chuck Witt, who began recently as a Schmidt Science Fellow and as a Junior Research Fellow at Christ's College, Cambridge! The Schmidt award is intended to catalyze new research directions and...