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Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 10/2018, Volume 2, Issue 39, pp. 25548 - 2555
Correction for 'Topological behaviour of ternary non-symmorphic crystals KZnX (X = P, As, Sb) under pressure and strain: a first principles study' by Atahar... 
First principles
Journal Article
Journal of materials chemistry. A, Materials for energy and sustainability, ISSN 2050-7488, 4/2016, Volume 4, Issue 16, pp. 629 - 635
The adsorption and diffusion of Li, Na, K and Ca atoms on a Mo 2 C monolayer are systematically investigated by using first principles methods. We found that... 
Physical Sciences | Chemistry | Materials Science | Technology | Materials Science, Multidisciplinary | Chemistry, Physical | Energy & Fuels | Science & Technology
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 10/2016, Volume 18, Issue 39, pp. 2745 - 27413
Recent experimental advances for the fabrication of various borophene sheets introduced new structures with a wide range of applications. Borophene is the... 
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology
Journal Article
Advanced materials (Weinheim), ISSN 0935-9648, 03/2013, Volume 25, Issue 11, pp. 1522 - 1539
Journal Article
RSC advances, ISSN 2046-2069, 04/2019, Volume 9, Issue 23, pp. 12813 - 12813
Retraction of 'First-principle investigations of structural, electronic, magnetic and optical properties of bulk BiVO 3 ' by Biao Liu et al. , RSC Adv. , 2016,... 
First principles | Optical properties | Magnetic properties
Journal Article
Journal of materials chemistry. A, Materials for energy and sustainability, ISSN 2050-7496, 2015, Volume 3, Issue 17, pp. 8926 - 8942
First-principles calculations help to understand the fundamental mechanisms of the emerging perovskite solar cells and guide further developments. Halide... 
Physical Sciences | Chemistry | Materials Science | Technology | Materials Science, Multidisciplinary | Chemistry, Physical | Energy & Fuels | Science & Technology
Journal Article
The journal of physical chemistry letters, ISSN 1948-7185, 04/2015, Volume 6, Issue 7, pp. 1155 - 1161
Ferroelectricity has been believed to be an important but controversial origin of the excellent photovoltaic performance of organometal trihalide perovskites... 
first-principles | P - E loop | perovskite | PbI | PFM | ferroelectricity
Journal Article
Journal Article
Chemical Society reviews, ISSN 1460-4744, 2018, Volume 47, Issue 22, pp. 8474 - 8502
Model systems are very important to identify the working principles of real catalysts, and to develop concepts that can be used in the design of new catalytic... 
Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Thin films | Nanoparticles | Basic oxides | First principles | Computer simulation | Catalysts | Oxide coatings | Adsorbates | Catalysis | Charge transfer
Journal Article