Tagged: Publications

2015: From quasiparticles to monoamine oxidase B

When I joined the University of Bath in 2011, I was greeted with an empty lab packed full of dusty worn out computers. I was alone for a few months before Lee Burton joined me for his PhD (he’s now at TIT). Soon after, the number of computers and people grew. We expanded like an ideal gas to fill all available space across two offices.

This year the group dynamic was spirited with an almost overwhelming number of interesting projects and results. Some of the highlights were quantifying the internal dynamics of hybrid halide perovskites, to probing phonon-phonon interactions in semiconductors, and exploring linkage isomerism in molecular crystals. It has been really fun to benchmark our simulations against a range of techniques (I am excited about some inelastic X-ray and total scattering measurements coming up next year).

It takes some time to get used to research groups being in a constant state of flux. Chris Hendon graduated this year (he’s now at MIT), while Adam Jackson and Federico Brivio are busy finalizing their theses. Clovis Caetano, who visited us from Brazil for one year, is getting ready to leave, while Suzy, Lucy and Dan are just starting their PhD adventures. There definitely is no routine to get bored by… roll on 2016.

1. ‘Chemical principles underpinning the performance of the metal-organic framework hkust-1’. Chem. Sci. (2015).
2. ‘Role of entropic effects in controlling the polymorphism in formate abx3 metal-organic frameworks’. Chem. Commun. (2015).
3. ‘Polymorph engineering of cumo2 (m = al, ga, sc, y) semiconductors for solar energy applications: from delafossite to wurtzite’. Acta Crystallogr. Sect. B Struct. Sci. Cryst. Eng. Mater. (2015).
4. ‘Photocatalytic carbon dioxide reduction with rhodium-based catalysts in solution and heterogenized within metal–organic frameworks’. ChemSusChem (2015).
5. ‘Band energy control of molybdenum oxide by surface hydration’. Appl. Phys. Lett. (2015).
6. ‘A tunable amorphous p-type ternary oxide system: the highly mismatched alloy of copper tin oxide’. J. Appl. Phys. (2015).
7. ‘Ferroelectric materials for solar energy conversion: photoferroics revisited’. Energy Environ. Sci. (2015).
8. ‘Ionic transport in hybrid lead iodide perovskite solar cells’. Nat. Commun. (2015).
9. ‘Vibrational spectra and lattice thermal conductivity of kesterite-structured cu2znsns4 and cu2znsnse4’. APL Mater. (2015).
10. ‘Electronic and optical properties of single crystal sns2: an earth-abundant disulfide photocatalyst.’ J. Mater. Chem. A (2015).
11. ‘Catalytic amine oxidation under ambient aerobic conditions: mimicry of monoamine oxidase b’. Angew. Chemie Int. Ed. (2015).
12. ‘Solid-state chemistry of glassy antimony oxides’. J. Mater. Chem. C (2015).
13. ‘Variation in surface ionization potentials of pristine and hydrated bivo4’. J. Phys. Chem. Lett. (2015).
14. ‘Lattice dynamics and vibrational spectra of the orthorhombic, tetragonal, and cubic phases of methylammonium lead iodide’. Phys. Rev. B (2015).
15. ‘Magnetoelastic coupling in the cobalt adipate metal-organic framework from quasi-harmonic lattice dynamics’. J. Mater. Chem. C (2015).
16. ‘Self-regulation mechanism for charged point defects in hybrid halide perovskites’. Angew. Chemie Int. Ed. (2015).
17. ‘Electronic excitations in molecular solids: bridging theory and experiment’. Faraday Discuss. (2015).
18. ‘Engineering solar cell absorbers by exploring the band alignment and defect disparity: the case of cu- and ag-based kesterite compounds’. Adv. Funct. Mater. (2015).
19. ‘Polymorph engineering of tio2: demonstrating how absolute reference potentials are determined by local coordination’. Chem. Mater. (2015).
20. ‘Million-fold electrical conductivity enhancement in fe2(debdc) versus mn2(debdc) (e = s, o)’. J. Am. Chem. Soc. (2015).
21. ‘Real-time observation of organic cation reorientation in methylammonium lead iodide perovskites’. J. Phys. Chem. Lett. (2015).
22. ‘Determination of the nitrogen vacancy as a shallow compensating center in gan doped with divalent metals’. Phys. Rev. Lett. (2015).
23. ‘Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [ni(et4dien)(η2-o,on)(η1-no2)]’. CrystEngComm (2015).
24. ‘Assessment of polyanion (bf4- and pf6-) substitutions in hybrid halide perovskites’. J. Mater. Chem. A (2015).
25. ‘The quest for new functionality’. Nat. Chem. (2015).
26. ‘Lattice-mismatched heteroepitaxy of iv-vi thin films on pbte(001): an ab initio study’. Phys. Rev. B (2015).
27. ‘Role of microstructure in the electron–hole interaction of hybrid lead halide perovskites’. Nat. Photonics (2015).
28. ‘Buckeridge et al. reply:’ Phys. Rev. Lett. (2015).
29. ‘Absorbate-induced piezochromism in a porous molecular crystal’. Nano Lett. (2015).
30. ‘Crystal structure optimisation using an auxiliary equation of state’. J. Chem. Phys. (2015).
31. ‘Nanocrystals of cesium lead halide perovskites (cspbx3, x = cl, br, and i): novel optoelectronic materials showing bright emission with wide color gamut’. Nano Lett. (2015).
32. ‘Cation-dependent intrinsic electrical conductivity in isostructural tetrathiafulvalene-based microporous metal-organic frameworks’. J. Am. Chem. Soc. (2015).
33. ‘The cubic perovskite structure of black formamidinium lead iodide, α-[hc(nh2)2]pbi3, at 298 k’. J. Phys. Chem. Lett. (2015).
34. ‘The dynamics of methylammonium ions in hybrid organic-inorganic perovskite solar cells’. Nat. Commun. (2015).
35. ‘Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of ii-vi semiconductors’. J. Chem. Phys. (2015).
36. ‘Phase stability and transformations in the halide perovskite cssni3’. Phys. Rev. B (2015).
37. ‘Band alignment of the hybrid halide perovskites ch3nh3pbcl3, ch3nh3pbbr3 and ch3nh3pbi3’. Mater. Horizons (2015).
38. ‘Modular design of spiro-ometad analogues as hole transport materials in solar cells’. Chem. Commun. (2015).
39. ‘Assessment of hybrid organic-inorganic antimony sulfides for earth-abundant photovoltaic applications.’ J. Phys. Chem. Lett. (2015).
40. ‘Principles of chemical bonding and band gap engineering in hybrid organic-inorganic halide perovskites’. J. Phys. Chem. C (2015).

Over 2/3 of our publications are gold open access this year; the rest are green open access in the Bath repository.


Too many papers, too little time

[fade to black and white] I remember hunting down a series of 1950s papers on sterochemical lone pairs by L. E. Orgel at the start of my PhD. There was the wonderful satisfaction of finding the right volume of the journal, photocopying the paper, and then curling up in the corner of the library basement to read it. If I started this year, a quick web search just sends me to the right place.

Immediate access to information is useful, but it makes it increasingly difficult to navigate the expanding literature. Even in my general area of computational materials chemistry, there are too many journals, papers and authors to keep track of. My current workflow involves the following web services:

  • Google Scholar. The commercial Web of Science and Scopus search engines are quickly becoming redundant. Google is faster and more effective. There are some nice features such as direct export to BibTeX, and access to pdfs that you may not have subscriptions to (e.g. stored on personal websites or online databases). There is also a surprisingly accurate alert system, which gives you recommended reading based on the papers you have published and cited.


  • Mendeley. On one hand, Mendeley is useful for sharing papers. I use it for maintaining a list of publications in the emerging field of hybrid perovskites, for keeping track of our journal club, and an essential reading list for new students. The desktop client is also very useful for synching pdfs across machines (including notes and annotations), and for maintaining a bibliography for LaTeX or Word documents. The cite-as-you-write feature has now made Endnote  redundant (which has always been a clunky and error prone piece of software). Mendeley is particularly smart at importing missing database entries when you edit a collaborator’s document.
  • Old Reader. Since the early death of Google Reader, I tried out many options for tracking RSS feeds from journals in my field. Eventually, I settled with the Old Reader. As the name suggests it maintains the functionality of Google Reader. It is fast and displays TOC art quite nicely. The alternative is weekly alert emails from journals, but I enjoy my morning coffee browsing through the new articles of the day (caffeine and new science are equally addictive).