Publications

Preprints

• “Accelerating CO₂ direct air capture screening for metal-organic frameworks with a transferable machine learning force field” ChemRxiv (2024)
• “Exploration of crystal chemical space using text-guided generative artificial intelligence” ChemRxiv (2024)
• “Intrinsic point defect tolerance in selenium for indoor and tandem photovoltaics” ChemRxiv (2024)
• “Multifaceted nature of defect tolerance in halide perovskites and emerging semiconductors” arXiv (2024)
• “Dynamic nanodomains dictate macroscopic properties in lead halide perovskites” arXiv (2024)
• “Ligand field states control photocatalytic efficiency of transition metal oxides” ChemRxiv (2024)
• “Factors enabling delocalized charge-carriers in pnictogen-based solar absorbers: In-depth investigation into CuSbSe₂” arXiv (2024)

2025

1. “Sulfur vacancies limit the open-circuit voltage of Sb₂S₃ solar cells” ACS Energy Letters (2025)
2. “Mapping inorganic crystal chemical space” Faraday Discussions (2025)

   2024

3. “Picosecond lifetimes of hydrogen bonds in the halide perovskite CH₃NH₃PbBr₃” Journal of Physical Chemistry C (2024)
4. “Anomalous in-plane electrical anisotropy in elemental metal nanosheets” Nature Synthesis (2024)
5. “Photo-ferroelectric perovskite interfaces for boosting V_OC in efficient perovskite solar cells” Nature Communications (2024)
6. “Revealing ion adsorption and charging mechanisms in layered metal-organic framework supercapacitors with solid-state nuclear magnetic resonance” Journal of the American Chemical Society (2024)
7. “Electrochemical nitrogen reduction: the energetic distance to lithium” ACS Energy Letters (2024)
8. “Na vacancy-driven phase transformation and fast ion conduction in W-doped Na₃SbS₄ from machine learning force fields” Chemistry of Materials (2024)
9. “Ionic species representations for materials informatics” APL Machine Learning (2024)
10. “Interplay between strain and charge in Cu(In,Ga)Se₂ flexible photovoltaics” npj Flexible Electronics (2024)
11. “Cation-eutaxy-enabled III–V-derived van der Waals crystals as memristive semiconductors” Nature Materials (2024)
12. “Roadmap on established and emerging photovoltaics for sustainable energy conversion” J. Phys. Energy (2024)
13. “Anisotropic electron-phonon interactions in 2D lead-halide perovskites” Nano Letters (2024)
14. “Has generative artificial intelligence solved inverse materials design?” Matter (2024)
15. “Illuminating the property space in crystal structure prediction using quality-diversity algorithms” Digital Discovery (2024)
16. “Machine-learning structural reconstructions for accelerated point defect calculations” npj Computational Materials (2024)
17. “Upper efficiency limit of Sb₂Se₃ solar cells” Joule (2024)
18. “Race to the bottom: Bayesian optimisation for chemical problems” Digital Discovery (2024)
19. “Multi-objective quality-diversity for crystal structure prediction” Genetic and Evolutionary Computation Conference (2024)
20. “doped: Python toolkit for robust and repeatable charged defect supercell calculations” Journal of Open Source Software (2024)
21. “Band gap narrowing by suppressed lone-pair activity of Bi³⁺” Journal of the American Chemical Society (2024)
22. “A hole-selective self-assembled monolayer for both efficient perovskite and organic solar cells” Langmuir (2024)
23. “PyTASER: Simulating transient absorption spectroscopy (TAS) for crystals from first principles” Journal of Open Source Software (2024)
24. “Open computational materials science” Nature Materials (2024)
25. “Molecularly engineered self-assembled monolayers as effective hole-selective layers for organic solar cells” ACS Applied Energy Materials (2024)
26. “Accelerated chemical science with AI” Digital Discovery (2024)
27. “Dynamic local structure in caesium lead iodide: spatial correlation and transient domains” Small (2024)

    2023

28. “Low-cost vibrational free energies in solid solutions with machine learning force fields” Journal of Physical Chemistry Letters (2023)
29. “Metal–organic framework supercapacitors: challenges and opportunities” Advanced Functional Materials (2023)
30. “Phase transitions, dielectric response, and nonlinear optical properties of aziridinium lead halide perovskites” Chemistry of Materials (2023)
31. “Metal–organic framework electrocatalysis: More than a sum of parts?” APL Energy (2023) Cover feature
32. “Observation of an exotic insulator to insulator transition upon electron doping the Mott insulator CeMnAsO” Nature Communications (2023)
33. “Searching for the rules of electrochemical nitrogen fixation” ACS Catalysis (2023)
34. “Mixed-cation vacancy-ordered perovskites (Cs₂Ti_1-xSn_xX₆; X = I or Br): low-temperature miscibility, additivity, and tunable stability” Journal of Physical Chemistry C (2023)
35. “Metal halide thermoelectrics: prediction of high-performance CsCu₂I₃” PRX Energy (2023)
36. “Four-electron negative-U vacancy defects in antimony selenide” Physical Review B (2023) [Featured as Editor’s Suggestion]
37. “Alkali mono-pnictides: a new class of photovoltaic materials by element mutation” PRX Energy (2023)
38. “Element similarity in high-dimensional materials representations” Digital Discovery (2023)
39. “Structural dynamics descriptors for metal halide perovskites” Journal of Physical Chemistry C (2023)
40. “Models of oxygen occupancy in lead phosphate apatite Pb₁₀(PO₄)₆O” ACS Energy Letters (2023)
41. “Accessible chemical space for metal nitride perovskites” Chemical Science (2023)
42. “Imperfections are not 0 K: free energy of point defects in crystals” Chemical Society Reviews (2023)
43. “Nature of the superionic phase transition of lithium nitride from machine learning force fields” Chemistry of Materials (2023)
44. “Orbital engineering in Sillén–Aurivillius phase bismuth oxyiodide photocatalysts through interlayer interactions” Chemistry of Materials (2023)
45. “Microscopic origin of electrochemical capacitance in metal-organic frameworks” Journal of the American Chemical Society (2023)
46. “From cubic to hexagonal: electronic trends across metal halide perovskite polytypes” Journal of Physical Chemistry C (2023)
47. “Models of orientational disorder in hybrid organic-inorganic piezoelectric materials” Journal of Materials Chemistry C (2023)
48. “Unraveling chirality transfer mechanism by structural isomer-derived hydrogen bonding interaction in 2D chiral perovskite” Nature Communications (2023)
49. “Interplay of static and dynamic disorder in the mixed-metal chalcohalide Sn₂SbS₂I₃” Journal of the American Chemical Society (2023)
50. “Room-temperature stacking disorder in layered covalent-organic frameworks from machine-learning force fields” Materials Horizons (2023)
51. “Models of polaron transport in inorganic and hybrid organic-inorganic titanium oxides” Chemistry of Materials (2023)
52. “Exploring the high-temperature stabilization of cubic zirconia from anharmonic lattice dynamics” Crystal Growth & Design (2023)
53. “Identifying the ground state structures of point defects in solids” npj Computational Materials (2023) [Covered in Nature Physics]
54. “Stable Mott polaron state limits the charge density in lead halide perovskites” ACS Energy Letters (2023)
55. “Role of counterions in the structural stabilisation of redox-active metal-organic frameworks” Chemistry - A European Journal (2023)
56. “Reply to comment on “Environmental stability of crystals: A greedy screening” Chemistry of Materials (2023)
57. “Inhomogeneous defect distribution in mixed-polytype metal halide perovskites” ACS Energy Letters (2023)

    2022

58. “ShakeNBreak: Navigating the defect configurational landscape” Journal of Open Source Software (2022)
59. “An embedded interfacial network stabilizes inorganic CsPbI₃ perovskite thin films” Nature Communications (2022)
60. “Frenkel excitons in vacancy-ordered titanium halide perovskites (Cs₂TiX₆)” Journal of Physical Chemistry Letters (2022)
61. “Mixology of MA_1–xEA_xPbI₃ hybrid perovskites: phase transitions, cation dynamics, and photoluminescence” Chemistry of Materials (2022)
62. “Free energy predictions for crystal stability and synthesisability” Digital Discovery (2022)
63. “Effective lifetime of non-equilibrium carriers in semiconductors from non-adiabatic molecular dynamics simulations” Nature Computational Science (2022)
64. “Pressure-induced non-radiative losses in halide perovskite light-emitting diodes” Journal of Materials Chemistry C (2022)
65. “Concluding remarks: emerging inorganic materials in thin-film photovoltaics” Faraday Discussions (2022)
66. “Impact of metastable defect structures on carrier recombination in solar cells” Faraday Discussions (2022)
67. “Materials design and bonding: general discussion” Faraday Discussions (2022)
68. “Novel chalcogenides, pnictides and defect-tolerant semiconductors: general discussion” Faraday Discussions (2022)
69. “Bulk and surface characterisation techniques of solar absorbers: general discussion” Faraday Discussions (2022)
70. “Factors influencing halide vacancy transport in perovskite solar cells” Discover Materials (2022)
71. “Band versus polaron: charge transport in antimony chalcogenides” ACS Energy Letters (2022)
72. “Strong absorption and ultrafast localisation in NaBiS₂ nanocrystals with slow charge-carrier recombination” Nature Communications (2022)
73. “The defect challenge of wide-bandgap semiconductors for photovoltaics and beyond” Nature Communications (2022) [Featured as Editor’s Suggestion]
74. “UnlockNN: Uncertainty quantification for neural network models of chemical systems” Journal of Open Source Software (2022)
75. “Low electronic conductivity of Li₇La₃Zr₂O₁₂ (LLZO) solid electrolytes from first principles” Physical Review Materials (2022) [Featured as Editor’s Suggestion]
76. “Electronic defects in metal oxide photocatalysts” Nature Reviews Materials (2022)
77. “Switchable electric dipole from polaron localization in dielectric crystals” Physical Review Letters (2022)
78. “Insight into the fergusonite–scheelite phase transition of ABO₄-type oxides by density functional theory” Chemistry of Materials (2022)
79. “Band gap opening from displacive instabilities in layered covalent-organic frameworks” Journal of Materials Chemistry A (2022)
80. “Elucidating the origin of chiroptical activity in chiral 2D perovskites through nano-confined growth” Nature Communications (2022)
81. “High power irradiance dependence of charge species dynamics in hybrid perovskites and kinetic evidence for transient vibrational stark effect in formamidinium” Nanomaterials (2022)
82. “Perovskite synthesizability using graph neural networks” npj Computational Materials (2022)
83. “Machine learned calibrations to high-throughput molecular excited state calculations” Journal of Chemical Physics (2022)
84. “Copper coordination polymers with selective hole conductivity” Journal of Materials Chemistry A (2022)
85. “Interfacial dipole layer enables high-performance heterojunctions for photoelectrochemical water splitting” ACS Energy Letters (2022)
86. “Mixed-dimensional formamidinium bismuth iodides featuring in-situ formed type-I band structure for convolution neural networks” Advanced Science (2022)
87. “Lone pair driven anisotropy in antimony chalcogenide semiconductors” Physical Chemistry Chemical Physics (2022)
88. “Environmental stability of crystals: A greedy screening” Chemistry of Materials (2022)
89. “Cation disorder engineering yields AgBiS₂ nanocrystals with enhanced optical absorption for efficient ultrathin solar cells” Nature Photonics (2022)
90. “Role of ripples in altering the electronic and chemical properties of graphene” Journal of Chemical Physics (2022)
91. “Breaking the aristotype: featurization of polyhedral distortions in perovskite crystals” Chemistry of Materials (2022)
92. “Anharmonic lattice dynamics of superionic lithium nitride” Journal of Materials Chemistry A (2022) [Featured as Hot Paper]
93. “From atoms to cells: Multiscale modeling of LiNi_xMn_yCo_zO₂ cathodes for Li-ion batteries” ACS Energy Letters (2022)
94. “Pushing the boundaries of lithium battery research with atomistic modelling on different scales” Progress in Energy (2022)

    2021

95. “Stabilized tilted-octahedra halide perovskites inhibit local formation of performance-limiting phases” Science (2021)
96. “Self-trapping in bismuth-based semiconductors: Opportunities and challenges from optoelectronic devices to quantum technologies” Applied Physics Letters (2021) [Featured as Editor’s Pick]
97. “The interplay of interstitial and substitutional copper in zinc oxide” Frontiers in Chemistry (2021)
98. “Atomistic models of metal halide perovskites” Matter (2021)
99. “Enhanced visible light absorption in layered Cs₃Bi₂Br₉ through mixed-valence Sn(II)/Sn(IV) doping” Chemical Science (2021)
100. “Asymmetric carrier transport in flexible interface-type memristor enables artificial synapses with sub-femtojoule energy consumption” Nanoscale Horizons (2021)
101. “Low barrier for exciton self-trapping enables high photoluminescence quantum yield in Cs₃Cu₂I₅” Journal of Physical Chemistry Letters (2021) [Cover Feature]
102. “Evolutionary exploration of polytypism in lead halide perovskites” Chemical Science (2021)
103. “Phase diagram and cation dynamics of mixed MA_1–xFA_xPbBr₃ hybrid perovskites” Chemistry of Materials (2021)
104. “Insights into the electric double-layer capacitance of two-dimensional electrically conductive metal–organic frameworks” Journal of Materials Chemistry A (2021)
105. “Hidden spontaneous polarisation in the chalcohalide photovoltaic Sn₂SbS₂I₃” Materials Horizons (2021)
106. “Ab initio calculation of the detailed balance limit to the photovoltaic efficiency of single p-n junction kesterite solar cells” Applied Physics Letters (2021) [Featured as Editor’s Pick]
107. “Assessment of interstitial potentials for rapid prediction of absolute band energies in crystals” Journal of Chemical Physics (2021)
108. “Giant Huang-Rhys factor for electron capture by the iodine interstitial in perovskite solar cells” Journal of the American Chemical Society (2021)
109. “Best practices in machine learning for chemistry” Nature Chemistry (2021)
110. “Prediction of high thermoelectric performance in the low-dimensional metal halide Cs₃Cu₂I₅” npj Computational Materials (2021)
111. “Correcting the corrections for charged defects in crystals” npj Computational Materials (2021)
112. “Emerging inorganic solar cell efficiency tables (version 2)” J. Phys. Energy (2021)
113. “Colloidal nano-MOFs nucleate and stabilize ultra- small quantum dots of lead bromide perovskites” Chemical Science (2021)
114. “Rapid recombination by cadmium vacancies in CdTe” ACS Energy Letters (2021)
115. “Bismuth doping alters structural phase transitions in methylammonium lead tribromide single crystals” Journal of Physical Chemistry Letters (2021)
116. “Passivation properties and formation mechanism of amorphous halide perovskite thin films” Advanced Functional Materials (2021)
117. “Solvent engineered synthesis of layered SnO for high-performance anodes” npj 2D Materials and Applications (2021)
118. “BiSbWO₆: Properties of a mixed 5s/6s lone-pair-electron system” Chemical Physics (2021)
119. “Multi-phonon proton transfer pathway in a molecular organic ferroelectric crystal” Physical Chemistry Chemical Physics (2021)
120. “Lead-free halide double perovskites: toward stable and sustainable optoelectronic devices” Materials Today (2021)
121. “Modeling grain boundaries in polycrystalline halide perovskite solar cells” Annual Review of Condensed Matter Physics (2021)
122. “Perovskite-inspired materials for photovoltaics - from design to devices” Nanotechnology (2021) [Featured in Nature Physics]

     2020

123. “Probing the ionic defect landscape in halide perovskite solar cells” Nature Communications (2020)
124. “Crystal structure and metallization mechanism of the π-radical metal TED” Chemical Science (2020) [Cover Feature]
125. “Bandgap lowering in mixed alloys of Cs₂Ag(Sb_xBi_1-x)Br₆ double perovskite thin films” Journal of Materials Chemistry A (2020)
126. “Suppression of phase transitions and glass phase signatures in mixed cation halide perovskites” Nature Communications (2020)
127. “Energy spotlight: New insights into perovskites, CO₂ electrolysis, and 3D porous electrodes” ACS Energy Letters (2020)
128. “Lattice compression increases the activation barrier for phase segregation in mixed-halide perovskites” ACS Energy Letters (2020) [Cover feature]
129. “Assessing the defect tolerance of kesterite-inspired solar absorbers” Energy & Environmental Science (2020)
130. “Polymorph exploration of bismuth stannate using first-principles phonon mode mapping” Chemical Science (2020)
131. “The holey grail of transparent electronics” Matter (2020)
132. “Anisotropic electron transport limits performance in Bi₂WO₆ photoanodes” Journal of Physical Chemistry C (2020)
133. “Manganese porphyrin interface engineering in perovskite solar cells” ACS Applied Energy Materials (2020)
134. “Chemical trends in the lattice thermal conductivity of Li(Ni,Mn,Co)O₂ (NMC) battery cathodes” Chemistry of Materials (2020)
135. “A density functional theory study on the interface stability between CsPbBr₃ and CuI” AIP Advances (2020)
136. “Low-cost descriptors of electrostatic and electronic contributions to anion redox activity in batteries” SciNotes (2020)
137. “Sustainable lead management in halide perovskite solar cells” Nature Sustainability (2020)
138. “Modelling the dielectric constants of crystals using machine learning” Journal of Chemical Physics (2020) [Data repository]
139. “Quick-start guide for first-principles modelling of point defects in crystalline materials” J Phys Energy (2020)
140. “Ligand engineering in Cu(II) paddle wheel metal–organic frameworks for enhanced semiconductivity” Journal of Materials Chemistry A (2020)
141. “Thermodynamic stabilization of mixed-halide perovskites against phase segregation” Cell Reports Physical Science (2020)
142. “Sn 5s² lone pairs and the electronic structure of tin sulphides: A photoreflectance, high-energy photoemission, and theoretical investigation” Physical Review Materials (2020)
143. “Hexagonal stacking faults act as hole-blocking layers in lead halide perovskites” ACS Energy Letters (2020)
144. “Performance-limiting nanoscale trap clusters at grain junctions in halide perovskites” Nature (2020)
145. “CarrierCapture.jl: anharmonic carrier capture” Journal of Open Source Software (2020)
146. “Comment on Low-frequency lattice phonons in halide perovskites explain high defect tolerance toward electron-hole recombination” Science Advances (2020)
147. “Upper limit to the photovoltaic efficiency of imperfect crystals from first principles” Energy & Environmental Science (2020)
148. “Electronic and phonon instabilities in bilayer graphene under applied external bias” MaterialsToday: Proceedings (2020)
149. “Consensus statement for stability assessment and reporting for perovskite photovoltaics based on ISOS procedures” Nature Energy (2020)
150. “Descriptors for electron and hole charge carriers in metal oxides” Journal of Physical Chemistry Letters (2020)
151. “Assessment of dynamic structural instabilities across 24 cubic inorganic halide perovskites” Journal of Chemical Physics (2020)

     2019

152. “SMACT: Semiconducting materials by analogy and chemical theory” Journal of Open Source Software (2019)
153. “Computational design of photovoltaic materials” Computational Materials Discovery, Chapter 6 (2019)
154. “Crystal engineering of Bi₂WO₆ to polar Aurivillius-phase oxyhalides” Journal of Physical Chemistry C
155. “Room temperature metallic conductivity in a metal–organic framework induced by oxidation” Journal of the American Chemical Society (2019)
156. “Investigation of charge-transfer interactions induced by encapsulating fullerene in a mesoporous tetrathiafulvalene-based metal-organic framework” Beilstein Journal of Nanotechnology (2019)
157. “Heterostructure engineering of a reverse water gas shift photocatalyst” Advanced Science (2019)
158. “In situ observation of picosecond polaron self-localisation in α-Fe₂O₃ photoelectrochemical cells” Nature Communications (2019)
159. “Data-driven discovery of photoactive quaternary oxides using first-principles machine learning” Chemistry of Materials (2019)
160. “Highly anisotropic thermal transport in LiCoO₂” Journal of Physical Chemistry Letters (2019)
161. “Status of materials and device modelling for kesterite solar cells” J Phys Energy (2019)
162. “Intrinsic doping limit and defect-assisted luminescence in Cs₄PbBr₆” Journal of Materials Chemistry A (2019)
163. “Effect of oxygen deficiency on the excited state kinetics of WO₃ and implications for photocatalysis” Chemical Science (2019)
164. “Role of electron–phonon coupling in the thermal evolution of bulk Rashba-Like spin-split lead halide perovskites exhibiting dual-band photoluminescence” ACS Energy Letters (2019)
165. “Anharmonic lattice relaxation during non-radiative carrier capture” Physical Review B (Rapid Communication) (2019)
166. “Emerging inorganic solar cell efficiency tables” J Phys. Energy (2019)
167. “Redox-active metal-organic frameworks for energy conversion and storage” Journal of Materials Chemistry A (2019)
168. “Accumulation of deep traps at grain boundaries in halide perovskites” ACS Energy Letters (2019)
169. “Donor and acceptor characteristics of native point defects in GaN” Journal of Physics D (2019)
170. “Charting a course for chemistry” Nature Chemistry (2019)
171. “Enhanced charge transport in 2D halide perovskites via fluorination of the organic cation” Journal of the American Chemical Society (2019)
172. “Low-dimensional formamidinium lead perovskite architectures via controllable solvent intercalation” Journal of Materials Chemistry C (2019)
173. “Vacancy-driven stabilization of the cubic perovskite polymorph of CsPbI₃” Journal of Physical Chemistry C (2019)
174. “Impact of nonparabolic electronic band structure on the optical and transport properties of photovoltaic materials” Physical Review B (2019)
175. “Living in the salt-cocrystal continuum: Indecisive organic complexes with thermochromic behaviour” CrystEngComm (2019)
176. “Finding a junction partner for candidate solar cell absorbers enargite and bournonite from electronic band and lattice matching” Journal of Applied Physics (2019)
177. “Stability and flexibility of heterometallic formate perovskites with the dimethylammonium cation: pressure-induced phase transitions” Physical Chemistry Chemical Physics (2019)
178. “Embrace your defects” Nature Energy (2019)
179. “Lattice strain causes non-radiative losses in halide perovskites” Energy and Environmental Science (2019)
180. “Lone-pair effect on carrier capture in Cu₂ZnSnS₄ solar cells” Journal of Materials Chemistry A (2019)
181. “Dielectric and ferroic properties of metal halide perovskites” APL Materials (2019)
182. “Identification of lone pair surface states on indium oxide” Journal of Physical Chemistry C (2019)
183. “The 2019 materials by design roadmap” Journal of Physics D (2019)
184. “Quick-start guide for first-principles modelling of semiconductor interfaces” J Phys Energy (2019)
185. “Atomistic insights into the order–disorder transition in Cu₂ZnSnS₄ solar cells from Monte Carlo simulations” Journal of Materials Chemistry A (2019)
186. “Accelerated optimization of transparent, amorphous zinc-tin-oxide thin films for optoelectronic applications” APL Materials (2019)

     2018

187. “Open-circuit voltage deficit in Cu₂ZnSnS₄ solar cells by interface bandgap narrowing” Applied Physics Letters (2018)
188. “Water oxidation catalysed by quantum-sized BiVO₄” Journal of Materials Chemistry A (2018)
189. “Acoustic phonon lifetimes limit thermal transport in methylammonium lead iodide” PNAS (2018)
190. “Hydrogen bonding versus entropy: revealing the underlying thermodynamics of the hybrid organic–inorganic perovskite [CH₃NH₃]PbBr₃” Chemistry of Materials (2018)
191. “Stability and electronic properties of planar defects in quaternary I₂-II-IV-VI₄ semiconductors” Journal of Applied Physics (2018)
192. “Oxidation states and ionicity” Nature Materials (2018)
193. “Heterometallic perovskite-type metal–organic framework with an ammonium cation: structure, phonons, and optical response of [NH₄]Na_0.5Cr_xAl_0.5−x(HCOO)₃ (x = 0, 0.025 and 0.5)” Physical Chemistry Chemical Physics (2018)
194. “Giant electron−phonon coupling and deep conduction band resonance in metal halide double perovskite” ACS Nano (2018)
195. “Dynamic symmetry breaking and spin splitting in metal halide perovskites” Physical Review B (2018)
196. “Breathing-dependent redox activity in a tetrathiafulvalene-based metal-organic framework” Journal of the American Chemical Society (2018)
197. “Taking control of ion transport in halide perovskite solar cells” ACS Energy Letters (2018)
198. “Machine learning for molecular and materials science” Nature (2018)
199. “Preface for Special Topic: Earth abundant materials in solar cells” APL Materials (2018)
200. “Point defect engineering in thin-film solar cells” Nature Reviews Materials (2018)
201. “Prediction of multiband luminescence due to the gallium vacancy–oxygen defect complex in GaN” Applied Physics Letters (2018)
202. “Unusual phase transition driven by vibrational entropy changes in a hybrid organic‐inorganic perovskite” Angewandte Chemie (2018)
203. “Deep vs shallow nature of oxygen vacancies and consequent n-type carrier concentrations in transparent conducting oxides” Physical Review Materials (2018)
204. “Role of electron-phonon coupling and thermal expansion on band gaps, carrier mobility, and interfacial offsets in kesterite thin-film solar cells” Applied Physics Letters (2018)
205. “Critical role of water in defect aggregation and chemical degradation of perovskite solar cells” Journal of Physical Chemistry Letters (2018)
206. “Intrinsic instability of the hybrid halide perovskite semiconductor CH₃NH₃PbI₃” Chinese Physics Letters (2018) [arXiv (2015)]
207. “Vacancy defect configurations in the metal–organic framework UiO-66: energetics and electronic structure” Journal of Materials Chemistry A (2018)
208. “Materials discovery by chemical analogy: role of oxidation states in structure prediction” Faraday Discussions (2018)
209. “Identification of killer defects in kesterite thin-film solar cells” ACS Energy Letters (2018)
210. “Opposing effects of stacking faults and antisite domain boundaries on the conduction band edge in kesterite quaternary semiconductors” Physical Review Materials (2018)
211. “Computer-aided design of metal chalcohalide semiconductors: From chemical composition to crystal structure” Chemical Science (2018)
212. “Influence of water intercalation and hydration on chemical decomposition and ion transport in methylammonium lead halide perovskites” Journal of Materials Chemistry A (2018)

     2017

213. “A rapidly-reversible absorptive and emissive vapochromic Pt(II) pincer-based chemical sensor” Nature Communications (2017)
214. “How strong is the hydrogen bond in hybrid perovskites?” Journal of Physical Chemistry Letters (2017)
215. “H‐center and V‐center defects in hybrid halide perovskites” ACS Energy Letters (2017)
216. “Halide perovskite heteroepitaxy: bond formation and carrier confinement at the PbS-CsPbBr₃ interface” Journal of Physical Chemistry C (2017)
217. “Low-frequency optical phonon modes and carrier mobility in the halide perovskite CH₃NH₃PbBr₃ using terahertz time-domain spectroscopy” Applied Physics Letters (2017)
218. “Slow cooling of hot polarons in halide perovskite solar cells” ACS Energy Letters (2017)
219. “Revisiting the incorporation of Ti(IV) in UiO-type metal–organic frameworks: metal exchange versus grafting and their implications on photocatalysis” Chemistry of Materials (2017)
220. “Instilling defect tolerance in new compounds” Nature Materials (2017)
221. “Spontaneous octahedral tilting in the cubic inorganic cesium halide perovskites CsSnX₃ and CsPbX₃ (X = F, Cl, Br, I)” Journal of Physical Chemistry Letters (2017)
222. “Anharmonic origin of giant thermal displacements in the metal-organic framework UiO-67” Journal of Physical Chemistry C (2017)
223. “Electronic structure design for nanoporous, electrically conductive zeolitic imidazolate frameworks” Journal of Materials Chemistry C (2017)
224. “MOFs modeling and theory: general discussion” Faraday Discussions (2017)
225. “Metallic conductivity in a two-dimensional cobalt dithiolene metal-organic framework” Journal of the American Chemical Society (2017)
226. “Candidate photoferroic absorber materials for thin-film solar cells from naturally occurring minerals: enargite, stephanite, and bournonite” Sustainable Energy & Fuels (2017)
227. “Heterogeneous catalytic hydrogenation of CO₂ by metal oxides: defect engineering – perfecting imperfection” Chemical Society Reviews (2017)
228. “Perspective: Theory and simulation of hybrid halide perovskites” Journal of Chemical Physics (2017)
229. “Electron counting in solids: oxidation states, partial charges, and ionicity” Journal of Physical Chemistry Letters (2017) [Covered in Chemistry World]
230. “Vacuum-annealing induces sub-surface redox-states in surfactant-structured α-Fe₂O₃ photoanodes prepared by ink-jet printing” Applied Catalysis B: Environmental (2017)
231. “Lattice dynamics of the tin sulphides SnS₂, SnS and Sn₂S₃: vibrational spectra and thermal transport” Physical Chemistry Chemical Physics (2017)
232. “Trimethylsulfonium lead triiodide: An air-stable hybrid halide perovskite” Inorganic Chemistry (2017)
233. “Is iron unique in promoting electrical conductivity in MOFs?” Chemical Science (2017)
234. “Electroactive nanoporous metal oxides and chalcogenides by chemical design” Chemistry of Materials (2017)
235. “DFT investigation into the underperformance of sulfide materials in photovoltaic applications” Journal of Materials Chemistry A (2017)
236. “Chemical and lattice stability of the tin sulfides” Journal of Physical Chemistry C (2017)
237. “Theory of ionization potentials of nonmetallic solids” Physical Review B (2017)
238. “Influence of Rb/Cs cation-exchange on inorganic Sn halide perovskites: From chemical structure to physical properties” Chemistry of Materials (2017)
239. “The steady rise of kesterite solar cells” ACS Energy Letters (2017)
240. “Metastable cubic tin sulfide: A novel phonon-stable chiral semiconductor” APL Materials (2017)
241. “Chemical bonding at the metal-organic framework / metal oxide interface: simulated epitaxial growth of MOF-5 on rutile TiO₂” Journal of Materials Chemistry A (2017)
242. “The organic secondary building unit: Strong intermolecular π-interactions define topology in MIT-25, a mesoporous MOF with proton-replete channels” Journal of the American Chemical Society (2017)
243. “Perovskite-inspired photovoltaic materials: Toward best practices in materials characterization and calculations” Chemistry of Materials (2017)
244. “Designing porous electronic thin-film devices: Band offsets and heteroepitaxy” Faraday Discussions (2017)
245. “Indirect to direct bandgap transition in methylammonium lead halide perovskite” Energy & Environmental Science (2017)
246. “Quantifying thermal disorder in metal–organic frameworks: lattice dynamics and molecular dynamics simulations of hybrid formate perovskites” Journal of Physical Chemistry C (2017)
247. “Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM” Physica Status Solidi A (2017)
248. “Self-consistent hybrid functional calculations: Implications for structural, electronic, and optical properties of oxide semiconductors” Nanoscale Research Letters (2017)

     2016

249. “Research Update: Relativistic origin of slow electron-hole recombination in hybrid halide perovskite solar cells” APL Materials (2016)
250. “Direct observation of dynamic symmetry breaking above room temperature in methylammonium lead iodide perovskite” ACS Energy Letters (2016)
251. “Bismuth oxyhalides: synthesis, structure and photoelectrochemical activity” Chemical Science (2016)
252. “Is the Cu/Zn disorder the main culprit for the voltage deficit in kesterite solar cells?” Advanced Energy Materials (2016)
253. “A general forcefield for accurate phonon properties of metal–organic frameworks” Physical Chemistry Chemical Physics (2016)
254. “Free energy of ligand removal in the metal–organic framework UiO-66” The Journal of Physical Chemistry C (2016)
255. “Thermodynamic origin of photoinstability in the CH₃NH₃Pb(I_1-xBr_x)₃ hybrid halide perovskite alloy” The Journal of Physical Chemistry Letters (2016)
256. “Electronic and optical properties of single crystal SnS₂: an earth-abundant disulfide photocatalyst” Journal of Materials Chemistry A (2016)
257. “Ultrafast carrier dynamics in BiVO₄ thin film photoanode material: interplay between free carriers, trapped carriers and low-frequency lattice vibrations” Journal of Materials Chemistry A (2016)
258. “Computational materials design of crystalline solids” Chemical Society Reviews (2016)
259. “Screening procedure for structurally and electronically matched contact layers for high-performance solar cells: hybrid perovskites” Journal of Materials Chemistry C (2016)
260. “Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cells” Applied Physics Letters (2016)
261. “Microscopic origin of entropy-driven polymorphism in hybrid organic-inorganic perovskite materials” Physical Review B (2016)
262. “Organised chaos: entropy in hybrid inorganic–organic systems and other materials” Chemical Science (2016)
263. “Compositional control of pore geometry in multivariate metal–organic frameworks: an experimental and computational study” Dalton Transactions (2016)
264. “Analysis of electrostatic stability and ordering in quaternary perovskite solid solutions” Physical Review B (2016)
265. “Polymorphism of the azobenzene dye compound methyl yellow” CrystEngComm (2016)
266. “Computational screening of all stoichiometric inorganic materials” Chem (2016)
267. “Resonant Raman scattering of ZnS_xSe_1-x solid solutions: the role of S and Se electronic states” Physical Chemistry Chemical Physics (2016)
268. “Molecular motion and dynamic crystal structures of hybrid halide perovskites” Organic-Inorganic Halide Perovskite Photovoltaics (Springer International Publishing, 2016)
269. “What is moving in hybrid halide perovskite solar cells?” Accounts of Chemical Research (2016)
270. “Relativistic electronic structure and band alignment of BiSI and BiSeI: candidate photovoltaic materials” Journal of Materials Chemistry A (2016)
271. “Interplay of orbital and relativistic effects in bismuth oxyhalides: BiOF, BiOCl, BiOBr, and BiOI” Chemistry of Materials (2016)
272. “A simple and non-destructive method for assessing the incorporation of bipyridine dicarboxylates as linkers within metal-organic frameworks” Chemistry - A European Journal (2016)
273. “Realistic surface descriptions of heterometallic interfaces: the case of TiWC coated in noble metals” The Journal of Physical Chemistry Letters (2016)
274. “Magnetic coupling in a hybrid Mn(ii) acetylene dicarboxylate” Physical Chemistry Chemical Physics (2016)
275. “One-dimensional Magnus-type platinum double salts” Nature Communications (2016)
276. “Frontier orbital engineering of metal–organic frameworks with extended inorganic connectivity: porous alkaline-earth oxides” Inorganic Chemistry (2016)
277. “A universal chemical potential for sulfur vapours” Chemical Science (2016)
278. “Role of amine–cavity interactions in determining the structure and mechanical properties of the ferroelectric hybrid perovskite [NH₃NH₂]Zn(HCOO)₃” Chemistry of Materials (2016)
279. “Electronic structure and defect physics of tin sulfides: SnS, Sn₂S₃, and SnS₂” Physical Review Applied (2016)
280. “Experimental and theoretical optical properties of methylammonium lead halide perovskites” Nanoscale (2016)
281. “Dynamic disorder, phonon lifetimes, and the assignment of modes to the vibrational spectra of methylammonium lead halide perovskites” Physical Chemistry Chemical Physics (2016)
282. “Electronic origins of photocatalytic activity in d⁰ metal organic frameworks” Scientific Reports (2016)
283. “Can Pb-free halide double perovskites support high-efficiency solar cells?” ACS Energy Letters (2016)
284. “Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors” APL Materials (2016)
285. “Anharmonicity in the high-temperature Cmcm phase of SnSe: soft modes and three-phonon interactions” Physical Review Letters (2016)
286. “Lone-pair stabilization in transparent amorphous tin oxides: a potential route to p-type conduction pathways” Chemistry of Materials (2016)
287. “Chemical principles for electroactive metal–organic frameworks” MRS Bulletin (2016)
288. “Physical chemistry of hybrid perovskite solar cells” Physical Chemistry Chemical Physics (2016)
289. “Phonon anharmonicity, lifetimes, and thermal transport in CH₃NH₃PbI₃ from many-body perturbation theory” Physical Review B (2016)
290. “Band alignments, valence bands, and core levels in the tin sulfides SnS, SnS₂, and Sn₂S₃: Experiment and Theory” Chemistry of Materials (2016)
291. “Observation of a re-entrant phase transition in the molecular complex tris­(μ₂-3,5-diiso­propyl-1,2,4-triazolato-κ²N¹:N²)trigold(I) under high pressure” IUCrJ (2016)

     2015

292. “Engineering solar cell absorbers by exploring the band alignment and defect disparity: the case of Cu- and Ag-based kesterite compounds” Advanced Functional Materials (2015)
293. “Assessment of hybrid organic–inorganic antimony sulfides for earth-abundant photovoltaic applications” The Journal of Physical Chemistry Letters (2015)
294. “Cubic perovskite structure of black formamidinium lead iodide, α-[HC(NH₂)₂]PbI₃, at 298 K” The Journal of Physical Chemistry Letters (2015)
295. “Self-regulation mechanism for charged point defects in hybrid halide perovskites” Angewandte Chemie International Edition (2015)
296. “The quest for new functionality” Nature Chemistry (2015)
297. “Principles of chemical bonding and band gap engineering in hybrid organic–inorganic halide perovskites” The Journal of Physical Chemistry C (2015)
298. “Magnetoelastic coupling in the cobalt adipate metal–organic framework from quasi-harmonic lattice dynamics” Journal of Materials Chemistry C (2015)
299. “Million-fold electrical conductivity enhancement in Fe₂(DEBDC) versus Mn₂(DEBDC) (E = S, O)” Journal of the American Chemical Society (2015)
300. “Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors” The Journal of Chemical Physics (2015)
301. “Electronic excitations in molecular solids: bridging theory and experiment” Faraday Discussions (2015)
302. “Vibrational spectra and lattice thermal conductivity of kesterite-structured Cu₂ZnSnS₄ and Cu₂ZnSnSe₄” APL Materials (2015)
303. “Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [Ni(Et₄dien)(η²-O,ON)(η¹-NO₂)]” CrystEngComm (2015)
304. “Polymorph engineering of CuMO₂ (M = Al, Ga, Sc, Y) semiconductors for solar energy applications: from delafossite to wurtzite” Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials (2015)
305. “Nanocrystals of cesium lead halide perovskites (CsPbX₃, X = Cl, Br, and I): novel optoelectronic materials showing bright emission with wide color gamut” Nano Letters (2015)
306. “Cation-dependent intrinsic electrical conductivity in isostructural tetrathiafulvalene-based microporous metal–organic frameworks” Journal of the American Chemical Society (2015)
307. “Modular design of SPIRO-OMeTAD analogues as hole transport materials in solar cells” Chemical Communications (2015)
308. “Catalytic amine oxidation under ambient aerobic conditions: mimicry of monoamine oxidase B” Angewandte Chemie (2015)
309. “The dynamics of methylammonium ions in hybrid organic–inorganic perovskite solar cells” Nature Communications (2015)
310. “Lattice-mismatched heteroepitaxy of IV-VI thin films on PbTe(001): An ab initio study” Physical Review B (2015)
311. “Solid-state chemistry of glassy antimony oxides” Journal of Materials Chemistry C (2015)
312. “Role of entropic effects in controlling the polymorphism in formate ABX₃ metal–organic frameworks” Chemical Communications (2015)
313. “Crystal structure optimisation using an auxiliary equation of state” The Journal of Chemical Physics (2015)
314. “A tunable amorphous p-type ternary oxide system: the highly mismatched alloy of copper tin oxide” Journal of Applied Physics (2015)
315. “Assessment of polyanion (BF₄− and PF₆−) substitutions in hybrid halide perovskites” Journal of Materials Chemistry A (2015)
316. “Absorbate-Induced Piezochromism in a Porous Molecular Crystal” Nano Letters (2015)
317. “Chemical principles underpinning the performance of the metal–organic framework HKUST-1” Chemical Science (2015)
318. “Role of microstructure in the electron–hole interaction of hybrid lead halide perovskites” Nature Photonics (2015)
319. “Ionic transport in hybrid lead iodide perovskite solar cells” Nature Communications (2015)
320. “Phase stability and transformations in the halide perovskite CsSnI₃” Physical Review B (2015)
321. “Variation in surface ionization potentials of pristine and hydrated BiVO₄” The Journal of Physical Chemistry Letters (2015)
322. “Photocatalytic carbon dioxide reduction with rhodium-based catalysts in solution and heterogenized within metal-organic frameworks” ChemSusChem (2015)
323. “Ferroelectric materials for solar energy conversion: photoferroics revisited” Energy & Environmental Science (2015)
324. “Band alignment of the hybrid halide perovskites CH₃NH₃PbCl₃, CH₃NH₃PbBr₃ and CH₃NH₃PbI₃” Materials Horizons (2015)
325. “Band energy control of molybdenum oxide by surface hydration” Applied Physics Letters (2015)
326. “Polymorph engineering of TiO₂: demonstrating how absolute reference potentials are determined by local coordination” Chemistry of Materials (2015)
327. “Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals” Physical Review Letters (2015)
328. “Buckeridge et al. Reply:” Physical Review Letters (2015)
329. “Lattice dynamics and vibrational spectra of the orthorhombic, tetragonal, and cubic phases of methylammonium lead iodide” Physical Review B (2015)
330. “Real-time observation of organic cation reorientation in methylammonium lead iodide perovskites” The Journal of Physical Chemistry Letters (2015)

     2014

331. “Electronic structure and band alignment of zinc nitride, Zn₃N₂” RSC Advances (2014)
332. “Identification of critical stacking faults in thin-film CdTe solar cells” Applied Physics Letters (2014)
333. “Tunable trimers: using temperature and pressure to control luminescent emission in gold(I) pyrazolate-based trimers” Chemistry - A European Journal (2014)
334. “Design of I₂–II–IV–VI₄ semiconductors through element substitution: the thermodynamic stability limit and chemical trend” Chemistry of Materials (2014)
335. “Prediction of electron energies in metal oxides” Accounts of Chemical Research (2014)
336. “Ligand design for long-range magnetic order in metal–organic frameworks” Chemical Communications (2014)
337. “Computational screening of structural and compositional factors for electrically conductive coordination polymers” Phys. Chem. Chem. Phys. (2014)
338. “Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles” Physical Review B (2014)
339. “From kesterite to stannite photovoltaics: Stability and band gaps of the Cu₂(Zn,Fe)SnS₄ alloy” Applied Physics Letters (2014)
340. “Origin of deep subgap states in amorphous indium gallium zinc oxide: Chemically disordered coordination of oxygen” Applied Physics Letters (2014)
341. “Stacking-dependent energetics and electronic structure of ultrathin polymorphic V₂VI₃ topological insulator nanofilms” Physical Review B (2014)
342. “Ab initio thermodynamic model of Cu₂ZnSnS₄” Journal of Materials Chemistry A (2014)
343. “Three-electron two-centred bonds and the stabilisation of cationic sulfur radicals” Chemical Science (2014)
344. “Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells” APL Materials (2014)
345. “Atomistic origins of high-performance in hybrid halide perovskite solar cells” Nano Letters (2014)
346. “Ultra-thin oxide films for band engineering: design principles and numerical experiments” Thin Solid Films (2014)
347. “Electronic structure modulation of metal–organic frameworks for hybrid devices” ACS Applied Materials & Interfaces (2014)
348. “Electronic chemical potentials of porous metal–organic frameworks” Journal of the American Chemical Society (2014)
349. “Crystal electron binding energy and surface work function control of tin dioxide” Physical Review B (2014)
350. “Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds” Computer Physics Communications (2014)
351. “N incorporation and associated localized vibrational modes in GaSb” Physical Review B (2014)
352. “Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers” Physical Review B (2014)
353. “Transferable force field for metal–organic frameworks from first-principles: BTW-FF” Journal of Chemical Theory and Computation (2014)
354. “Defect chemistry of Ti and Fe impurities and aggregates in Al₂O₃” Journal of Materials Chemistry A (2014)
355. “Ellipsometric characterization and density-functional theory analysis of anisotropic optical properties of single-crystal α-SnS” Journal of Applied Physics (2014)

     2013

356. “Polymorphism of indium oxide: Materials physics of orthorhombic In₂O₃” Physical Review B (2013)
357. “Electron excess in alkaline earth sub-nitrides: 2D electron gas or 3D electride?” Journal of Materials Chemistry C (2013)
358. “PbO₂: from semi-metal to transparent conducting oxide by defect chemistry control” Chemical Communications (2013)
359. “Limits to doping of wide band gap semiconductors” Chemistry of Materials (2013)
360. “Band alignment of rutile and anatase TiO₂” Nature Materials (2013)
361. “Dielectric response of Fe₂O₃ crystals and thin films” Chemical Physics Letters (2013)
362. “Prediction of (TiO₂)x(Cu₂O)y alloys for efficient photoelectrochemical water splitting” Phys. Chem. Chem. Phys. (2013)
363. “Oxidation of GaN: An ab initio thermodynamic approach” Physical Review B (2013)
364. “Thermodynamic and electronic properties of tunable II–VI and IV–VI semiconductor based metal–organic frameworks from computational chemistry” J. Mater. Chem. C (2013)
365. “Helical frontier orbitals of conjugated linear molecules” Chemical Science (2013)
366. “Engineering the optical response of the titanium-MIL-125 metal–organic framework through ligand functionalization” Journal of the American Chemical Society (2013)
367. “Electronic origin of the conductivity imbalance between covalent and ionic amorphous semiconductors” Physical Review B (2013)
368. “Classification of lattice defects in the kesterite Cu₂ZnSnS₄ and Cu₂ZnSnSe₄ earth‐abundant solar cell absorbers” Advanced Materials (2013)
369. “Band alignment in SnS thin-film solar cells: Possible origin of the low conversion efficiency” Applied Physics Letters (2013)
370. “Synthesis, characterization, and electronic structure of single-crystal SnS, Sn₂S₃, and SnS₂” Chemistry of Materials (2013)
371. “Dynamical response and instability in ceria under lattice expansion” Physical Review B (2013)
372. “One-dimensional embedded cluster approach to modeling CdS nanowires” The Journal of Chemical Physics (2013)
373. “Structural and electronic properties of hybrid perovskites for high-efficiency thin-film photovoltaics from first-principles” APL Materials (2013)
374. “Microscopic origin of the optical processes in blue sapphire” Chemical Communications (2013)
375. “Electronic structures of antimony oxides” The Journal of Physical Chemistry C (2013)

     2012

376. “Kesterite thin-film solar cells: advances in materials modelling of Cu₂ZnSnS₄” Advanced Energy Materials (2012)
377. “Prediction on the existence and chemical stability of cuprous fluoride” Chemical Science (2012)
378. “Synthesis, characterization, and calculated electronic structure of the crystalline metal–organic polymers [Hg(SC₆H₄S)(en)]n and [Pb(SC₆H₄S)(dien)]n” Inorganic Chemistry (2012)
379. “Electronic structure of CuCrO₂ thin films grown on Al₂O₃ (001) by oxygen plasma assisted molecular beam epitaxy” Journal of Applied Physics (2012)
380. “Bandgap engineering of ZnSnP₂ for high-efficiency solar cells” Applied Physics Letters (2012)
381. “Surface structure of In₂O₃(111) (1×1) determined by density functional theory calculations and low energy electron diffraction” Surface Science (2012)
382. “Introducing k-point parallelism into VASP” Computer Physics Communications (2012)
383. “Conductive metal–organic frameworks and networks: fact or fantasy?” Physical Chemistry Chemical Physics (2012)
384. “Structural and electronic properties of CuSbS₂ and CuBiS₂: potential absorber materials for thin-film solar cells” Physical Chemistry Chemical Physics (2012)
385. “Abundance of Cu_Zn + Sn_Zn and 2Cu_Zn + Sn_Zn defect clusters in kesterite solar cells” Applied Physics Letters (2012)
386. “Phase stability of the earth-abundant tin sulfides SnS, SnS₂, and Sn₂S₃” The Journal of Physical Chemistry C (2012)
387. “A photoactive titanate with a stereochemically active Sn lone pair: Electronic and crystal structure of Sn₂TiO₄ from computational chemistry” Journal of Solid State Chemistry (2012)
388. “Magnetic properties of Fe₂GeMo₃N; an experimental and computational study” Journal of Materials Chemistry (2012)

     2011

389. “Determination of the Poisson ratio of (001) and (111) oriented thin films of In₂O₃ by synchrotron-based X-ray diffraction” Physical Review B (2011)
390. “Thickness dependence of the strain, band gap and transport properties of epitaxial In₂O₃ thin films grown on Y-stabilised ZrO2 (111)” Journal of Physics: Condensed Matter (2011)
391. “Structural diversity and electronic properties of Cu₂SnX₃ (X = S,Se): A first-principles investigation” Physical Review B (2011)
392. “Potential energy landscapes for anion Frenkel-pair formation in ceria and india” Solid State Ionics (2011)
393. “Free energy of defect formation: Thermodynamics of anion Frenkel pairs in indium oxide” Physical Review B (2011)
394. “Stereochemistry of post-transition metal oxides: revision of the classical lone pair model” Chemical Society Reviews (2011)
395. “Multi-component transparent conducting oxides: progress in materials modelling” Journal of Physics: Condensed Matter (2011)
396. “Crystal structure and defect reactions in the kesterite solar cell absorber Cu₂ZnSnS₄ (CZTS): Theoretical insights” AIP Conference Proceedings (2011).
397. “Control of the band-gap states of metal oxides by the application of epitaxial strain: The case of indium oxide” Physical Review B (2011)
398. “Strontium migration assisted by oxygen vacancies in SrTiO₃ from classical and quantum mechanical simulations” Physical Review B (2011)
399. “Electron and hole stability in GaN and ZnO” Journal of Physics: Condensed Matter (2011)
400. “Surface oxygen vacancy origin of electron accumulation in indium oxide” Applied Physics Letters (2011)
401. “Electronic and structural properties of the surfaces and interfaces of indium oxide” AIP Conference Proceedings (2011)
402. “Effects of reduced dimensionality on the electronic structure and defect chemistry of semiconducting hybrid organic–inorganic PbS solids” Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences (2011)
403. “Nature of the band gap and origin of the conductivity of PbO₂ revealed by theory and experiment” Physical Review Letters (2011)
404. “The nature of electron lone pairs in BiVO₄” Applied Physics Letters (2011)
405. “Compositional dependence of structural and electronic properties of Cu₂ZnSn(S,Se)₄ alloys for thin film solar cells” Physical Review B (2011)
406. “Recent progress in the theoretical study of Cu₂ZnSnS₄ and related chalcogenide semiconductors” 物理 (2011)
407. “Structural, electronic and defect properties of Cu₂ZnSn(S,Se)₄ alloys” MRS Proceedings (2011)
408. “Band structure engineering of multinary chalcogenide topological insulators” Physical Review B (2011)
409. “Semiconducting oxides” Journal of Physics: Condensed Matter (2011)
410. “Microscopic origins of electron and hole stability in ZnO” Chemical Communications (2011)

     2010

411. “Surface energies control the self-organization of oriented In₂O₃ nanostructures on cubic zirconia” Nano Letters (2010)
412. “Evolutionary structure prediction and electronic properties of indium oxide nanoclusters” Physical Chemistry Chemical Physics (2010)
413. “Structure, stability and work functions of the low index surfaces of pure indium oxide and Sn-doped indium oxide (ITO) from density functional theory” Journal of Materials Chemistry (2010)
414. “Photostimulated reduction processes in a titania hybrid metal-organic framework” ChemPhysChem (2010)
415. “Defect processes in a PbS metal organic framework: A quantum-confined hybrid semiconductor” The Journal of Physical Chemistry Letters (2010)
416. “Oxygen interstitial structures in close-packed metal oxides” Chemical Physics Letters (2010)
417. “On the problem of cluster structure diversity and the value of data mining” Physical Chemistry Chemical Physics (2010)
418. “Experimental and density-functional study of the electronic structure of In₄Sn₃O₁₂” Physical Review B (2010)
419. “Electronic structure of In₂O₃ and Sn-doped In₂O₃ by hard X-ray photoemission spectroscopy” Physical Review B (2010)
420. “Electrodeposited aluminum-doped α-Fe₂O₃ photoelectrodes: Experiment and theory” Chemistry of Materials (2010)
421. “Delafossite-alloy photoelectrodes for PEC hydrogen production: a density functional theory study” Proceedings of SPIE (2010).
422. “Electronic, structural, and magnetic effects of 3d transition metals in hematite” Journal of Applied Physics (2010)
423. “Origin of antiferromagnetism in CoO: A density functional theory study” Applied Physics Letters (2010)
424. “Intrinsic point defects and complexes in the quaternary kesterite semiconductor Cu₂ZnSnS₄” Physical Review B (2010)
425. “Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors” Physical Review B (2010)
426. “Defect physics of the kesterite thin-film solar cell absorber Cu₂ZnSnS₄” Applied Physics Letters (2010)
427. “Advances in computational studies of energy materials” Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences (2010)

     2009

428. “Band Edge Electronic Structure of BiVO₄: Elucidating the Role of the Bi s and V d Orbitals” Chemistry of Materials (2009)
429. “X-ray spectroscopic study of the electronic structure of CuCrO₂” Physical Review B (2009)
430. “Crystal and electronic band structure of Cu₂ZnSnX₄ (X = S and Se) photovoltaic absorbers: First-principles insights” Applied Physics Letters (2009)
431. “Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II-VI and I-III-VI₂ compounds” Physical Review B (2009)
432. “Quaternary semiconductors with positive crystal field splitting: Potential high-efficiency spin-polarized electron sources” Applied Physics Letters (2009)
433. “Atomistic origins of the phase transition mechanism in Ge₂Sb₂Te₅” Journal of Applied Physics (2009)
434. “Theoretical investigation of atomic and electronic structures of Ga₂O₃(ZnO)₆” Physical Review B (2009)
435. “Energetic and Electronic Structure Analysis of Intrinsic Defects in SnO₂” The Journal of Physical Chemistry C (2009)
436. “Group-IIIA versus IIIB delafossites: Electronic structure study” Physical Review B (2009)
437. “Symmetry-breaking-induced enhancement of visible light absorption in delafossite alloys” Applied Physics Letters (2009)
438. “Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors” Applied Physics Letters (2009)
439. “Acceptor levels in p-Type Cu₂O: Rationalizing theory and experiment” Physical Review Letters (2009)
440. “Competing defect mechanisms and hydrogen adsorption on Li-doped MgO low index surfaces: A DFT+U study” e-Journal of Surface Science and Nanotechnology (2009)
441. “Effect of Cr substitution on the electronic structure of CuAl_1−xCr_xO₂” Physical Review B (2009)
442. “Understanding the p-type conduction properties of the transparent conducting oxide CuBO₂: A density functional theory analysis” Chemistry of Materials (2009)
443. “Narrowing the search for potential hydrogen-generating photocatalysts” SPIE Newsroom (2009)
444. “Ternary cobalt spinel oxides for solar driven hydrogen production: Theory and experiment” Energy & Environmental Science (2009)
445. “Physical properties, intrinsic defects, and phase stability of indium sesquioxide” Chemistry of Materials (2009)
446. “Interplay between order and disorder in the high performance of amorphous transparent conducting oxides” Chemistry of Materials (2009)
447. “Walsh, Da Silva, and Wei Reply:” Physical Review Letters (2009)
448. “Origin of electronic and optical trends in ternary In₂O₃(ZnO)_n transparent conducting oxides (n = 1, 3 , 5): Hybrid density functional theory calculations” Physical Review B (2009)
449. “Design of quaternary chalcogenide photovoltaic absorbers through cation mutation” 34th IEEE Photovoltaic Specialists Conference (2009)
450. “Electronic structure and phase stability of MgTe, ZnTe, CdTe, and their alloys in the B3, B4, and B8 structures” Physical Review B (2009)

     2008

451. “Insights into the structure of the stable and metastable (GeTe)_m(Sb₂Te₃)_n compounds” Physical Review B (2008)
452. “A comparative study of the electronic structures of SrCu₂O₂ and PbCu₂O₂ by density functional theory, high resolution X-ray photoemission and electron paramagnetic resonance spectroscopy” Journal of Materials Chemistry (2008)
453. “An ab initio study of reduction of V₂O₅ through the formation of oxygen vacancies and Li intercalation” The Journal of Physical Chemistry C (2008)
454. “Symmetry-induced transparency in conductive metal oxides for optoelectronics” SPIE Newsroom (2008)
455. “Nature of the band gap of In₂O₃ revealed by first-principles calculations and X-ray spectroscopy” Physical Review Letters (2008)
456. “Origins of band-gap renormalization in degenerately doped semiconductors” Physical Review B (2008)
457. “Theoretical description of carrier mediated magnetism in cobalt doped ZnO” Physical Review Letters (2008)
458. “Filling the green gap: A first-principles study of the LiMg_1-xZn_xN alloy” Physica Status Solidi (c) (2008)
459. “Electronic, Energetic, and Chemical Effects of Intrinsic Defects and Fe-Doping of CoAl₂O₄: A DFT+U Study” The Journal of Physical Chemistry C (2008)
460. “Electronic structure and phase stability of MgO, ZnO, CdO, and related ternary alloys” Physical Review B (2008)

     2007

461. “Nature of electronic states at the Fermi level of metallic β-PbO₂ revealed by hard X-ray photoemission spectroscopy” Physical Review B (2007)
462. “Experimental and theoretical study of the electronic structures of α-PbO and β-PbO₂” Journal of Materials Chemistry (2007)
463. “Surface sensitivity in lithium-doping of MgO: A density functional theory study with correction for on-site Coulomb interactions” The Journal of Physical Chemistry C (2007)
464. “Polymorphism in bismuth stannate: A first-principles study” Chemistry of Materials (2007)
465. “Theoretical study of stability and electronic structure of Li(Mg,Zn)N alloys: A candidate for solid state lighting” Physical Review B (2007)
466. “Structural, magnetic, and electronic properties of the Co-Fe-Al oxide spinel system: Density-functional theory calculations” Physical Review B (2007)

     2006

467. “Electronic origins of structural distortions in post-transition metal oxides: experimental and theoretical evidence for a revision of the lone pair model” Physical Review Letters (2006)
468. “A theoretical and experimental study of the distorted pyrochlore Bi₂Sn₂O₇” Journal of Materials Chemistry (2006)
469. “Electronic structure of the α and δ phases of Bi₂O₃: A combined ab initio and X-ray spectroscopy study” Physical Review B (2006)

     2005

470. “Experimental and theoretical study of the electronic structure of HgO and Tl₂O₃” Physical Review B (2005)
471. “Why is lead dioxide metallic?” Chemical Physics Letters (2005)
472. “Influence of the anion on lone pair formation in Sn(II) monochalcogenides: A DFT study” The Journal of Physical Chemistry B (2005)
473. “The origin of the stereochemically active Pb(II) lone pair: DFT calculations on PbO and PbS” Journal of Solid State Chemistry (2005)

     2004

474. “On the involvement of the shallow core 5d level in the bonding in HgO” Chemical Physics Letters (2004)
475. “Electronic structures of rocksalt, litharge, and herzenbergite SnO by density functional theory” Physical Review B (2004)