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178. (submitted)

C. López, I. Caño, D. Rovira, P. Benítez, J. M. Asensi, Z. Jehl, J. Ll. Tamarit, E. Saucedo and C. Cazorla   

"Machine learning-aided first-principles prediction of earth-abundant pnictogen chalcohalide solid solutions for solar cell devices"

177. (submitted)

R. Rurali, C. Escorihuela-Sayalero, J. Ll. Tamarit, J. Íñiguez-González and C. Cazorla  

"Giant photocaloric effects across a vast temperature range in ferroelectric perovskites"

176. (submitted)

Cibrán López, Riccardo Rurali and Claudio Cazorla  

"IonDiff: command-line tool to identify ionic diffusion events and hopping correlations in molecular dynamics simulations"

175. (submitted)

L. Féger, C. Escorihuela-Sayalero, J.-M. Rampnoux, K. Kontou, M. Bah, J. Íñiguez, C. Cazorla, I. Monot-Laffez, S. Douri, S. Grauby, R. Rurali, S. Dilhare, S. Gomès and G. F. Nataf 

"A lead-free room-temperature thermal switch based on ferroelectric domains"

174. (submitted)

L. Hu, X. Guan, H. Huang, T. Ye, J. Ding, A. Koushik, W. Wang, C.-H. Lin, T. Wan, M. Li, J. Yi, D. Chu, S. Cai, C. Cazorla, J. Yuan, Y. Bai, T. Wu and S. Huang   

"Optoelectronic performance of halide perovskite quantum dots with identical bandgaps: composition tuning vs. quantum confinement"

173. (submitted)

Martí Raya-Moreno, Claudio Cazorla, Enric Canadell and Riccardo Rurali  

"Thermal conductivity tuning via reversible charge density wave melting"

172. Advanced Science 11, 2306488

Ming Zeng, Carlos Escorihuela-Sayalero, Tamio Ikeshoji, Shigeyuki Takagi, Sangryun Kim, Shin-ichi Orimo, María Barrio, Josep-Lluís Tamarit, Pol Lloveras, Claudio Cazorla and Kartik Sau       

"Colossal reversible barocaloric effects in a plastic crystal mediated by lattice vibrations and ion diffusion"

(Supplementary Information)

171. Nanoscale 16, 8335

Claudio Cazorla, Sebastian Bichelmaier, Carlos Escorihuela-Sayalero, Jorge Íñiguez, Jesús Carrete and Riccardo Rurali     

"Light-driven dynamical tuning of the thermal conductivity in ferroelectrics"

(Supplementary Information)

170. Journal of the American Chemical Society 146, 8269

Cibrán López, Riccardo Rurali and Claudio Cazorla  

"How concerted are ionic hops in inorganic solid-state electrolytes?"

(Supplementary Information)

169. Journal of Materials Chemistry C 12, 3154

I. Caño, J. Turnley, P. Benítez, C. López, J.-M. Asensi, D. Payno, J. Puigdollers, M. Placidi, C. Cazorla, R. Agrawal and E. Saucedo

"Novel synthesis of semiconductor chalcohalide anti-perovskites by low-temperature molecular precursor ink deposition methodologies"

(Supplementary Information)

168. Journal of the American Chemical Society 146, 4913

C. Zhao, C. Cazorla, X. Zhang, H. Huang, X. Zhao, D. Li, J. Shi, Q. Zhao, W. Ma and J. Yuan  

"Fast organic cation-exchange in colloidal perovskite quantum dots towards functional optoelectronic applications"

(Supplementary Information)

167. NPJ Computational Materials 10, 13

CarloEscorihuela-Sayalero, Luis Carlos Pardo, Michela Romanini, Nicholas Obrecht, Sophie Loehlé, Pol Lloveras, Josep Lluis Tamarit and Claudio Cazorla     

"Prediction and understanding of barocaloric effects in orientationally disordered materials from molecular dynamics simulations"

(Supplementary Information)


166. ACS Applied Materials & Interfaces 15, 53614

Zizhen Zhou, Claudio Cazorla, Bo Gao, Huu Duc Luong, Toshiyuki Momma, and Yoshitaka Tateyama      

"First-principles study on the interplay of strain and state-of-charge with Li-ion diffusion in the battery cathode material LiCoO2"

(Supplementary Information)

165. Physical Review Materials 7, 113607

Vidur Tuli, Patrick A. Burr, Antoine Claisse and Claudio Cazorla      

"Thermodynamic stability of beta-phases in Zr-Nb alloys"

(Supplementary Information)

164. Physical Review Letters 131, 189602

Maurice de Koning, Wei Cai, Claudio Cazorla, and Jordi Boronat

"Reply to Comment on "Absence of off-diagonal long-range order in hcp 4He dislocation cores""

163. Cell Reports Physical Science 4, 101643

D. Zhang, C. Tsounis, Z. Ma, L. Peng, Z. Lin, H. Yin, F. Le-Hussain, C. Cazorla, D. Chu, R. Amal and Z. Han     

"Enhancing hydrogen peroxide electrosynthesis by manipulating the three-phase interface microenvironment"

162. Barocaloric Effects in the Solid State (Chapter 8)

Claudio Cazorla      

"Atomistic simulation of barocaloric effects" (IOP Publishing, ISBN: 978-0-7503-4689-4)

161. Nature Communications 14, 6165

Yufen Chen, Lluís Soler, Claudio Cazorla, Jana Oliveras, Neus. G. Bastús, Víctor Puntes, and Jordi Llorca  

"Facet-engineered TiO2 drives photocatalytic activity and stability of supported noble metal clusters during H2 evolution"

(Supplementary Information)

160. Journal of Materials Chemistry A 11, 16743

D. Kim, J. S. Yun, D. Kim, A. Sagotra, A. Mattoni, P. Sharma, J. Kim, D. Lee, S. Lim, P. O'Reilly, L. Brinkman, M. A. Green, S. Huang, A. Ho-Baillie, C. Cazorla, and J. Seidel    

"Charge carrier transport properties of twin domains in halide perovskites"

(Supplementary Information)

159. Small Structures 4, 2300194

Lingyi Peng, Ding Zhang, Zhipeng Ma, Dewei Chu, Claudio Cazorla, Rose Amal and Zhaojun Han      

"Enhanced pH-universal hydrogen evolution reactions on the Ru/a-Ni-MoO3 electrocatalysts"

(Supplementary Information)

158. Nature Communications 14, 4458

Cong Liu, Ion Errea, Chris Pickard, Lewis J. Conway, Bartomeu Monserrat, Yue-Wen Fang, Chi Ding, Qing Lu, Jian Sun, Jordi Boronat and Claudio Cazorla      

"Excitonic insulator to superconductor phase transition in ultra-compressed helium"

(Supplementary Information)

157. Physical Chemistry Chemical Physics 25, 17450

César Menéndez, Riccardo Rurali and  Claudio Cazorla       

"Colossal room-temperature electrocaloric strength aided by hydrostatic pressure in lead-free multiferroic solid solutions"

156. Chemistry of Materials 35, 4882

J. Hopkins, K. Fidanovksi, L. Travaglini, D. Ta, J. Hook, P. Wagner, K. K. Wagner, A. Lauto, C. Cazorla, D. L. Officer, and D. Mawad 

"Correction to A phosphonated poly(ethylenedioxythiophene) derivative with low oxidation potential for energy-efficient bioelectronic devices"

155. Advanced Materials Technologies 8, 2300777

J. Hopkins, D. Ta, A. Lauto, J. Daniels, P. Wagner, N. Kirby, C. Cazorla, D. L. Officer, and D. Mawad      

"Impact of side chain extension on the morphology and electrochemistry of phosphonated poly(ethylenedioxythiophene) derivatives"

(Supplementary Information)

154. NPJ Computational Materials 9, 97

Claudio Cazorla, Massimiliano Stengel, Jorge Íñiguez, and Riccardo Rurali     

"Giant multiphononic effects in a perovskite oxide"

(Supplementary Material)

153. Energy & Environmental Science 16, 2338

R. Zhu, Y. Zhu, L. Hu, P. Guan, D. Su, S. Zhang, C. Liu, Z. Feng, G. Hu, F. Chen, T. Wan, X. Guan, T. Wu, R. Joshi, M. Li, C. Cazorla, Y. Lu, Z. Han, H. Xu, and D. Chu     

"Lab free protein-based moisture electric generators with high electric output"

(Supplementary Material)

152. The Electrocaloric Effect: Materials and Applications (Chapter 4)

Claudio Cazorla

"First-principles based simulation of the electrocaloric effect" (Elsevier, ISBN: 978-0-12-821648-4)

151. Materials Horizons 10, 1757

Cibrán López, Agustí Emperador, Edgardo Saucedo, Riccardo Rurali, and Claudio Cazorla     

"Universal ion-transport descriptors and classes of inorganic solid-state electrolytes"

(Supplementary Material)

150. ACS Sustainable Chemistry & Engineering 11, 3370

Y. Jiang, C. Y. Toe, S. S. Mofarah, C. Cazorla, S. L. Y. Chang, Y. Yin, Q. Zhang, S. Lim, Y. Yao, R. Tian, Y. Wang, H. Arandiyan, G. G. Andersson, J. Scott, P. Koshy, D. Wang, and C. C. Sorrell   

"Efficient cocatalyst-free piezo-photocatalytic hydrogen evolution of defective BaTiO3-x nanoparticles from seawater"

(Supplementary Material)

149. Materials Science and Technology 39, 1180

P. Guan, Z. Xu, T. Ji, S. Zhang, J. Elliott, T. Wan, C. Cazorla and D. Chu      

"The cationic interstitials induced resistive switching: A case study on Mn-doped SnO2"

148. Pharmaceutics 15, 196

Sofia Valenti, Claudio Cazorla, Michela Romanini, Josep Lluís Tamarit, and Roberto Macovez     

"Eutectic mixture formation and relaxation dynamics of co-amorphous mixtures of two benzodiazepine drugs"

147. Physical Review Letters 130, 016001

Maurice de Koning, Wei Cai, Claudio Cazorla, and Jordi Boronat

"Absence of off-diagonal long-range order in hcp 4He dislocation cores"

(Supplementary Material)


146. The Journal of Physical Chemistry C 126, 21453

Robert Lawrence, Quentin Ramasse, Kristina Holsgrove, Daniel Sando, Claudio Cazorla, Nagarajan Valanoor, and Miryam Arredondo

"Effects of multiple local environments on electron energy loss spectra of epitaxial perovskite interfaces"

(Supplementary Material)

145. ACS Sustainable Chemistry & Engineering 10, 16924

Zhao Liu, Biao Wang, and Claudio Cazorla     

"Strain-engineering of two-dimensional piezo-photocatalytic materials for improved hydrogen evolution reaction"

(Supplementary Material)

144. ACS Energy Letters 7, 4150

L. Hu, X. Guan, T. Wan, C.-H. Lin, S. Liu, R. Zhu, W. Chen, L. Yuan, S. Shahrokhi, C. Cazorla, J. Chen, J. Yang, J. Yi, D. Chu, S. Huang, and T. Wu

"Valence-regulated metal doping of mixed-halide perovskites to modulate phase segregation and solar cell performance"

(Supplementary Material)

143. Journal of Materials Chemistry A 10, 18132

Zhao Liu, Biao Wang, Dewei Chu, and Claudio Cazorla   

"First-principles high-throughput screening of bulk piezo-photocatalytic materials for sunlight-driven hydrogen production"

(Supplementary Material)

142. Journal of Colloid and Interface Science 628, 407

P. Guan, Y. Zhu, M. Li, T. Zeng, X. Li, R. Tian, N. Sharma, Z. Xu, T. Wan, Y. Liu, C. Cazorla, and D. Chu  

"Enhancing cyclic and in-air stability of Ni-rich cathodes through perovskite oxide surface coating"

141. The Journal of Physical Chemistry C 126, 14329

M. M. Seyfouri, D. Zhang, C. Menéndez, D. Sando, C. Cazorla, J. Seidel, and D. Wang   

"Engineering photoresponse in epitaxial BiFe0.5Cr0.5O3 thin films through structural distortion"

(Supplementary Material)

140. ACS Applied Materials & Interfaces 14, 37009

Zizhen Zhou, Dewei Chu, Bo Gao, Toshiyuki Momma, Yoshitaka Tateyama, and Claudio Cazorla  

"Tuning the electronic, ion transport and stability properties of lithium-rich manganese based oxide materials with oxide perovskite coatings: A first-principles computational study"

(Supplementary Material)

139. Angewandte Chemie International Edition 61, e202205111

C. Han, Y. Wang, J. Yuan, J. Sun, X. Zhang, C. Cazorla, X. Wu, Z. Wu, J. Shi, J. Guo, H. Huang, L. Hu, H. Y. Woo, J. Yuan, and W. Ma   

"Tailoring phase alignment and interfaces via polyelectrolytes anchoring enables large-area two-dimensional perovskite solar cells"

(Supplementary Material)

138. Advanced Energy Materials 12, 2201469

S. Hu, W. Han, X. Li, Y. Ji, M. Ye, C. Jin, Q. Liu, J. Wang, J. He, C. Cazorla, Y. Zhu, and L. Chen  

"Converting brownmillerite to alternate layers of oxygen-deficient and conductive nano-sheets with enhanced thermoelectric properties"

(Supplementary Material)


137. The Journal of Physical Chemistry Letters 13, 5061

A. I. Krivchikov, A. Jezowski, D. Szewczyk, O. A. Korolyuk, O. O. Romantsova, L. M. Buravtseva, C. Cazorla, and J. Ll. Tamarit   

"The role of optical phonons and anharmonicity in the appearance of the heat capacity Boson peak-like anomaly in fully ordered molecular crystals"

(Supplementary Material)

136. Small 18, 2200847

S. Shahrokhi, M. Dubajic, Z.-Z. Dai, S. Bhattacharyya, R. A. Mole, K. C. Rule, M. Bhadbhade, R. Tian, N. Mussakhanuly, X. Guan, Y. Yin, M. P. Nielsen, L. Hu, C.-H. Lin, S. L. Y. Chang, D. Wang, I. V. Kabakova, G. Conibeer, S. Bremner, X.-G. Li, C. Cazorla, and T. Wu

"Anomalous structural evolution and glassy lattice in mixed-halide hybrid perovskites"

(Supplementary Material)

135. Advanced Energy Materials 12, 2200537

J. Guo, J. Sun, L. Hu, S. Fang, X. Ling, X. Zhang, Y. Wang, H. Huang, C. Han, Z. Zhou, C. Cazorla, Y. Yang, D. Chu, T. Wu, J. Yuan, and W. Ma

"Indigo: A natural molecular passivator for efficient perovskites solar cells"

(Supplementary Material)

134. ACS Applied Materials & Interfaces 14, 16338

M. Li, Z. Zhou, L. Hu, S. Wang, Y. Zhou, R. Zhu, X. Chu, A. Vinu, T. Wan, C. Cazorla, J. Yi, and D. Chu   

"Hydrazine hydrate intercalated 1T-dominant MoS2 with superior ambient stability for highly efficient electrocatalytic applications"

(Supplementary Material)

133. Chemical Engineering Journal 438, 135561

Y. Zhou, Z. Zhou, L. Hu, R. Tian, Y. Wang, H. Arandiyan, F. Chen, M. Li, T. Wan, Z. Han, X. Lu, C. Cazorla, T. Wu, and D. Chu  

"A facile approach to tailor the electrocatalytic properties of MnO2 through tuning phase transition, surface morphology and band structure"

(Supplementary Material)

132. Physical Review B 105, 104401

Claudio Cazorla and Riccardo Rurali   

"Dynamical tuning of the thermal conductivity via magnetophononic effects"

131. Nano Energy 94, 106942

R. Zhu,  Y. Zhu, F. Chen, R. Patterson, Y. Zhou, T. Wan, L. Hu, T. Wu, R. Joshi, M. Li, C. Cazorla, Y. Lu, Z. Han, and D. Chu     

"Boosting moisture induced electricity generation from graphene oxide through engineering oxygen-based functional groups"

(Supplementary Material)

130. Chemistry of Materials 34, 140

J. Hopkins, K. Fidanovksi, L. Travaglini, D. Ta, J. Hook, P. Wagner, K. K. Wagner, A. Lauto, C. Cazorla, D. L. Officer, and D. Mawad 

"A phosphonated poly(ethylenedioxythiophene) derivative with low oxidation potential for energy-efficient bioelectronic devices"

(Supplementary Material)

129. ACS Materials Letters 4, 120

L. Hu, Y. Li, Q. Zeng, Y. Yao, Z. Zhou, C. Cazorla, T. Wan, X. Guan, C.-H. Lin, S. Cheong, R. Tilley, D. Chu, S. Huang, T. Wu, and F. Liu    

"Perovskite quantum dot solar cells fabricated from recycled lead-acid battery waste"

(Supplementary Material)



128. ACS Applied Materials & Interfaces 13, 59820

X. Zheng, S. S. Mofarah, A. Cen, C. Cazorla, E. Haque, A. J. Atanacio, M. Manohar, E. Y. Chen, and C. C. Sorrell  "Role of oxygen vacancy ordering and channel formation in tuning intercalation pseudocapacitance in Mo single-ion implanted CeO2-x nanoflakes"

(Supplementary Material)

127. Physical Review B 104, 224105

S. Dash, D. K. Pradhan, S. Kumari, R. Ravikant, M. Rahaman, C. Cazorla, K. Brajesh, A. Kumar, R. Thomas, P. D. Rack, and D. K. Pradhan     

"Enhanced ferroelectric and piezoelectric properties of BCT-BZT at the morphotropic phase boundary driven by the coexistence of phases of different symmetries"

126. Advanced Functional Materials 31, 2108615

Y. Wang, C. Duan, X. Zhang, J. Sun, X. Ling, W. Han, Z. Zhou, X. Wu, X. Liu, C. Cazorla, L. Hu, D. Chu, S. Huang, T. Wu, J. Yuan, and W. Ma   

"Electroluminiscent solar cells based on CsPbI3 perovskites quantum dots"

(Supplementary Material)

125. Advanced Science 8, 2102258

L. Hu, L. Duan, Y. Yao, W. Chen, Z. Zhou, C. Cazorla, C.-H. Lin, X. Guan, X. Geng, F. Wang, T. Wan, S. Wu, S. Cheong, R. Tilley, S. Liu, D. Chu, T. Wu, and S. Huang  

"Quantum dot passivation of halide perovskites films with reduced defects, suppressed phase segregation, and enhanced stability"

(Supplementary Material)

124. Advanced Materials 33, 2105778

Y. P. Zang, C. Di, X. J. Yan, D. X. Ji, X. Y. Jiang, H. Y. Fu, J. J. Wang, H. Y. Sun, L. Han, Z. B. Gu, D. S. Kong, H. Aramberri, C. Cazorla, J. Íñiguez, R. Rurali, L. Q. Chen, J. Zhou, M. H. Lu, Y. F. Nie, Y. F. Chen, and X. Q. Pan

"Giant thermal transport tuning at a metal/ferroelectric interface"

(Supplementary Material)

123. Journal of Materials Chemistry A 9, 26727

R. K. Nekouei, S. S. Mofarah, S. Maroufi, C. Cazorla, Y. Yao, A. P. O'Mullane, A. Tricoli, and V. Sahajwalla  

"Self-adhesive flexible patches of oxide heterojunctions with tailored band alignments for electrocatalytic H2O2 generation"

(Supplementary Material)

122. NPJ Computational Materials 7, 196

Hugo Aramberri, Claudio Cazorla, Massimiliano Stengel, and Jorge Íñiguez    

"On the possibility that PbZrO3 not be antiferroelectric"

(Supplementary Material)

121. The Journal of Physical Chemistry Letters 12, 9859

H. Saqib, S. Rahman, Y. Zhao, C. Cazorla, D. Errandonea, R. Susilo, Y. Zhuang, H. Huang, B. Chen, and N. Dai  "Evolution of structural and electronic properties of TiSe2 under high pressure"

120. Advanced Materials 33, 2104623

Songbai Hu, Yuanmin Zhu, Wenqiao Han, Xiaowen Li, Mao Ye, Cai Jin, Qi Liu, Sixia Hu, Jiaou Wang, Junling Wang, Claudio Cazorla, and Lang Chen  

"High-conductive protonated layered-oxides from H2O vapor-annealed brownmillerites"

(Supplementary Material)

119. Chemistry - A European Journal 27, 14418

H. Arandiyan, S. S. Mofarah, Y. Wang, C. Cazorla, D. Jampaiah, K. Wilson, A. F. Lee, and T. Maschmeyer    

"Impact of surface defects on LaNiO3 perovskite electrocatalysts for oxygen evolution reaction"

118. Scientific Reports 11, 18640

D. Szewczyk, J. F. Gebbia, A. Jezowski, A. I. Krivchikov, T. Guidi, C. Cazorla, and J. Ll. Tamarit    

"Heat capacity anomalies of the molecular crystal 1-fluoro-adamantane at low temperatures"

117. Advanced Functional Materials 31, 2103171

X. Zheng, S. S. Mofarah, C. Cazorla, R. Daiyan, A. A. E. Valmazouyi, J. Scott, Y. Yao, V. Wong, and C. C. Sorrell 

"Decoupling the impacts of engineering defects and bandgap alignment mechanism on the catalytic performance of holey two-dimensional CeO2-based heterojunctions"

(Supplementary Material)

116. Advanced Functional Materials 31, 2100880

S. Maroufi, R. J. Nekouei, S. S. Mofarah, C. Cazorla, A. P. O'Mullane, and V. Sahajwalla

"Transparent and flexible Mn1-x-y(CexLay)O2-z ultrathin-film device for highly-stable pseudocapacitance application"

(Supplementary Material)

115. Materialia 15, 101050

Zhao Liu,  Biao Wang, and Claudio Cazorla 

"Mechanical and electronic properties of CeO2 under uniaxial tensile loading: A DFT study"

114. Scientific Reports 11, 11499

Zizhen Zhou, Dewei Chu, and Claudio Cazorla 

"Ab initio description of oxygen vacancies in epitaxially strained SrTiO3 at finite temperatures"

(Supplementary Material)

113. Chemical Engineering Journal 415, 129048 

Xiao Zhang, Jiajun Fan, Xunyu Lu, Zhaojun Han, Claudio Cazorla, Long Hu, Tom Wu, and Dewei Chu 

"Bridging NiCo layered double hydroxides and Ni3S2 for bifunctional electrocatalysts: the role of vertical graphene"

112. The Journal of Physical Chemistry Letters 12, 2112 

Y. Miyazaki, M. Nakano, A. I. Krivchikov, O. A. Koroyuk, J. F. Gebbia, C. Cazorla, and J. Ll. Tamarit 

"Low-temperature heat capacity anomalies in ordered and disordered phases of normal and deuterated thiophene"

(Supplementary Material)

111. Scientific Reports 11, 11915 

K. Sau, T. Ikeshoji, S. Takagi, S.-I. Orimo, D. Errandonea, D. Chu, and C. Cazorla 

"Colossal barocaloric effects in the complex hydride Li2B12H12"

(Supplementary Material)

110. Nanoscale 13, 6764 

S. S. Mofarah, L. Schreck, C. Cazorla, X. Zheng, E. Adabifiroozjaei, C. Tsounis, J. Scott, R. Shahmiri, Y. Yao, R. Abbasi, K. Kalantar-Zadeh, Y. Wang, H. Arandiyan, L. Sheppard, E. Doustkhah, P. Koshy, and C. C. Sorrell

"Highly catalytically active CeO2-x based heterojunction nanostructures with mixed micro/meso-porous architectures"

(Supplementary Material)

109. Acta Materialia 215, 117026

S. M. K. N. Islam, P. Mayank, Y. Ouyang, J. Chen, A. K. Sagotra, M. Li, R. Mole, C. Cazorla, D. Yu, X. Wang, R. A. Robinson, and D. Cortie   

"Copper diffusion rates and hopping pathways in superionic Cu2Se"

(Supplementary Material)

108. Journal of Materials Chemistry C 9, 330 

P. Machado, I. Cano, C. Menéndez, C. Cazorla, M. Campoy-Quiles, C. Escudero, M. Tallarida, and M. Coll 

"Enhancement of phase stability and optoelectronic performance of BiFeO3 thin films via cation co-substitution"

107. Materials Horizons 8, 102 

Y. Xu, S. S. Mofarah, R. Mehmood, C. Cazorla, P. Koshy, and C. C. Sorrell   

"Design strategies for ceria nanomaterials: Untangling key mechanistic concepts"


106. The Journal of Physical Chemistry C 124, 26714 

A. Polek, C. Cazorla, and D. Kundu 

"Nature of alkali ion conduction and reversible Na-ion storage in hybrid formate framework materials"


105. Advanced Functional Materials 31, 2007205 

Lorenzo Travaglini, Adam P. Micolich, Claudio Cazorla, Erica Zeglio, Antonio Lauto, and Damia Mawad  

"Single-material OECT-based flexible complementary circuits featuring polyaniline in both conducting channels"

(Supplementary Material)

104. Physical Review Letters 125, 117601 

César Menéndez and Claudio Cazorla  

"Giant thermal enhancement of the electric polarization in ferrimagnetic BiFe1-xCoxO3 solid solutions near room temperature"

(Supplementary Material)

103. ACS Applied Materials & Interfaces 12, 34086 
T. Wan, P. Guan, X. Guan, T. Wu, C. Cazorla, and D. Chu  
"Facile patterning of silver nanowires with controlled polarities via inkjet-assisted manipulation of interface adhesion


102. Journal of Materials Chemistry A 8, 13437 
Y. Pan, Y. Wu, H. A. Hsain, C. Cazorla, and D. Chu  
"Synergetic modulation of the electronic structure and hydrophilicity of nickel-iron hydroxide for efficient oxygen evolution by UV/ozone treatment


101. Small Methods 4, 2000149

S. Shahrokhi, W. Gao, P. R. Anandan, S. Singh, D. Wang, C. Cazorla, G. Yuan, J.-M. Liu, and T. Wu  

"Emergence of ferroelectricity in halide perovskites"


100. Physical Review Materials 4, 015403 
Jie Min, Arun K. Sagotra, and Claudio Cazorla  
"Large barocaloric effects in thermoelectric superionic materials


99. The Journal of Physical Chemistry Letters 11, 2577
L. Ren, Y. Wang, M. Wang, Y. Zhao, C. Cazorla, Z. Zhang, C. Chen, T. Wu, and K. Jin  
"Tuning magnetism and photocurrent in Mn-doped organic-inorganic perovskites"


98. Advanced Sustainable Systems 4, 1900113 
X. Luo, A. Rawal, C. Cazorla, and K.-F. Aguey-Zinsou  
"Facile self-forming superionic conductors based on complex borohydrides surface oxidation


97. Nano Energy 72, 104732 
Z. Liu, J. Shenoy, C. Menéndez, J. N. Hart, C. C. Sorrell, and C. Cazorla  
"Strain engineering of oxide thin films for photocatalytic applications"

(Supplementary Material)


96. ACS Applied Nano Materials 3, 887 
X. Zhang, A. N. Marianov, Y. Jiang, C. Cazorla, and D. Chu  
"Hierarchically constructed silver nanowire@nickel-iron layered double hydroxide nanostructures for electrocatalytic water splitting"  


95. NPJ Computational Materials 6, 76 
César Menéndez, Dewei Chu, and Claudio Cazorla  
"Oxygen-vacancy induced magnetic phase transitions in multiferroic thin films"

(Supplementary Material)


94. Physical Chemistry Chemical Physics 22, 878 
E. Haque, C. Cazorla, and M. A. Hossain  
"First-principles prediction of large thermoelectric efficiency in superionic Li2SnX3 (X=S,Se)


93. Nano Letters 20, 1262 
S. E. Shirsath, C. Cazorla, T. Lu, L. Zhang, Y. Y. Tay, X. Lou, Y. Liu, S. Li, and D. Wang  
"Interface-charge induced giant electrocaloric effect in lead free ferroelectric thin-film bilayers" (Supplementary Material)


92. Nanoscale 12, 4916 
G. Bahmanrokh, C. Cazorla, S. S. Mofarah, R. Shahmiri, I. Ismayadi, W-F. Chen, P. Koshy, and C. C. Sorrell  
"Band gap engineering of Ce-doped anatase TiO2 through solid solubility mechanisms and new defect equilibria formalism


91. Sustainable Energy & Fuels 4, 439 
P. Sapkota, C. Boyer, R. Dutta, C. Cazorla, and K.-F. Aguey-Zinsou  
"Planar polymer electrolyte membrane fuel cells: powering portable devices from hydrogen


90. Scripta Materialia 178, 150 
H. Wang, L. Zhang, Y. Sun, C. Cazorla, M. Guo, Y. Li, K.-H. Lam, X. Lou, and D. Wang 
"The primary and secondary electrocaloric effect at ferroelectric-ferroelectric transitions in lead-free ceramics"


89. Advanced Materials 31, 1905288  
S. S. Mofarah, E. Adabifiroozjaei, R. Pardehkhorram, M. Hussein N. Assadi, M. Hinterstein, Y. Yao, X. Liu, M. B. Ghasemian, K. Kalantar-Zadeh, R. Mehmood, S. Bhattacharyya, M. C. Spadaro, J. Arbiol, S. Lim, Y. Xu, C. Cazorla, H. Arandyian, P. Koshy, and C. C. Sorrell 
"Coordination polymer to atomically-thin, holey, metal-oxide nanosheets for tuning band alignment"

(Supplementary Material)


88. Applied Physics Reviews 6, 041316 
Claudio Cazorla  
"Novel mechanocaloric materials for solid-state cooling applications


87. Scientific Reports 9, 14459 
S. Anzellini, D. Errandonea, C. Cazorla, S. MacLeod, V. Monteseguro, S. Boccato, E. Bandiello, D. Diaz, C. Popescu, and C. M. Beavers  
"Thermal equation of state of ruthenium characterized by resistively heated diamond anvil cell


86. The Journal of Physical Chemistry C 123, 19945
J. Ruiz-Fuertes, J. Ibanez, V. Monteseguro, I. Alencar, and C. Cazorla 
"Reversible tuning of Ca nanoparticles embedded in a superionic CaF2 matrix


85. Frontiers in Chemistry 7, 547 
C. Cazorla, M. V. Ganduglia-Pirovano, and J. Carrasco 
"The role of non-stoichiometry in the functional properties of oxide materials" (Editorial)


84. Nature 567, 470  
Claudio Cazorla 
"Refrigeration based on plastic crystals" (News & Views)    


83. Advanced Functional Materials 29, 1900344 
S. Kong, N. Kumar, S. Checchia, C. Cazorla, and J. Daniels 
"Defect-driven structural distortions at the surface of relaxor ferroelectrics"  


82. Advanced Sustainable Systems 3, 1900043 
Q. Lai, Y. Sun, P. Modi, C. Cazorla, U. B. Demirci, J. R. Ares, F. Leardini, and K. F. Aguey-Zinsou 
"How to design hydrogen storage materials? Fundamentals, synthesis, and storage tanks"  


81. Journal of Materiomics 5, 404 
M. A. Sattar, S. A. Ahmad, F. Hussain, and C. Cazorla 
"First-principles prediction of magnetically ordered half-metals above room temperature


80. Nature Communications 10, 2594  
S. S. Mofarah, E. Adabifiroozjaei, R. Webster, P. Koshy, R. K. Nekouei, S. Lim, Y. Yao, C. Cazorla, Z. Liu, N. Lambropoulos, and C. C. Sorrell 
"Proton-assisted creation of controllable volumetric oxygen vacancy in ultrathin ceria for pseudocapacitive energy storage applications"  

(Supplementary Material)


79. Physical Review Materials 3, 035405 
Arun K. Sagotra, Dewei Chu, and Claudio Cazorla 
"Influence of lattice dynamics on lithium-ion conductivity: A first-principles study

(Supplementary Material)


78. Journal of Physics: Condensed Matter 31, 075401 
H. Mohanty, T. Dam, H. Borkar, D. Pradhan, K. Mishra, A. Kumar, B. Sahoo, Kulriya, P., C. Cazorla, J. Scott, and D. Pradhan 
"Structural transformations and physical properties of (1-x)NBT-(x)BTO solid solutions near morphotropic phase boundary"   


77. Advanced Theory and Simulations 2, 1800146 
J. N. Shenoy, J. N. Hart, R. Grau-Crespo, N. L. Allan, and C. Cazorla 
"Mixing thermodynamics and photocatalytic properties of GaP-ZnS solid solutions"

(Supplementary Material)


76. Science Advances 5, eaau5832 
Claudio Cazorla and Tim Gould 
"Polymorphism of bulk boron nitride

(Supplementary Material)


75. Physical Review B 98, 174105 
Claudio Cazorla and Jorge Iniguez 
"Giant direct and inverse electrocaloric effects in multiferroic thin films"  


74. Nature Communications 9, 3337 
Arun K. Sagotra, Dewei Chu, and Claudio Cazorla 
"Room-temperature mechanocaloric effects in lithium-based superionic materials

(Supplementary Material)


73. Journal of Colloid and Interface Science 512, 767 
T. Wan, B. Qu, H. Du, X. Lin, Q. Lin, D. Wang, C. Cazorla, S. Li, and D. Chu 
"Digital to analog resistive switching transition induced by graphene buffer layer in SrTiO3 based devices"   


72. The Journal of Physical Chemistry C 122, 1267 
C. Cazorla, A. K. Sagotra, M. King, and D. Errandonea 
"High-pressure phase diagram and superionicity of alkaline-earth metal difluorides"  


71. Materials & Design 155, 71 
Z. Xu, A. Younis, C. Cazorla, J. Yi, D. Chu, and S. Li 
"Engineering cationic defects in transparent tin oxide superlattices"    

70. Crystals 8, 64 
S. Sempere, A. Serra, J. Boronat, and C. Cazorla 
"Dislocation structure and mobility in hcp rare-gas solids: quantum versus classical

69. Physical Review B 98, 186101 
Claudio Cazorla and Daniel Errandonea 
"Comment on High-pressure phases of group-II difluorides: Polymorphism and superionicity"

68. ACS Applied Materials & Interfaces 10, 22348 
S. Hu, C. Cazorla, F. Xiang, H. Ma, J. Wang, X. Wang, C. Ulrich, L. Chen, and J. Seidel 
"Strain control of giant magnetic anisotropy in metallic perovskite SrCoO3 thin films"  

67. Physical Review B 97, 174102 
S. Rahman, H. Saqib, J. Zhang, D. Errandonea, C. Menendez, C. Cazorla, X. Li, J. Lu, and L. Wang 
"Pressure-induced structural and semiconductor-semiconductor transitions in Co0.5Mg0.5Cr2O4


66. Nature Communications 8, 1851 
A. Aznar, P. Lloveras, M. Romanini, M. Barrio, J. Ll. Tamarit, C. Cazorla, D. Errandonea, N. D. Mathur, A. Planes, X. Moya, and Ll. Manosa 
"Giant barocaloric effects over a wide temperature range in superionic conductor AgI


65. ACS Applied Materials & Interfaces 9, 38773 
Arun K. Sagotra and Claudio Cazorla 
"Stress-mediated enhancement of ionic conductivity in fast-ion conductors

(Supplementary Material)


64. Advanced Sustainable Systems 2, 1700122 
Q. Lai, Z. Quadir, C. Cazorla, U. B. Demirci, and K.-F. Aguey-Zinsou 
"Nanosizing ammonia borane with nickel: A path toward the direct hydrogen release and uptake of B-N-H systems


63. Advanced Electronic Materials 4, 1700242 
B. Wolba, J. Seidel, C. Cazorla, C. Godau, A. Haubmann, and L. M. Eng 
"Resistor network modeling of conductive domain walls in lithium niobate"  


62. Nature Communications 8, 963 
Arun K. Sagotra, Daniel Errandonea, and Claudio Cazorla 
"Mechanocaloric effects in superionic thin films from atomistic simulations

(Supplementary Material)


61. Physical Review Applied 7, 044025
Claudio Cazorla 
"Lattice effects on the formation of oxygen vacancies in perovskite thin films


60. Science Advances 3, e1700288
Claudio Cazorla, Oswaldo Dieguez, and Jorge Iniguez 
"Multiple structural transitions driven by spin-phonon couplings in a perovskite oxide

(Supplementary Material)


59. ACS Nano 11, 2805 
Y. Heo, S. Hu, P. Sharma, K.-E. Kim, B.-K. Jang, C. Cazorla, C.-H. Yang, and J. Seidel 
"Impact of isovalent and aliovalent doping on mechanical properties of mixed phase BiFeO3


58. Reviews of Modern Physics 89, 035003 
Claudio Cazorla and Jordi Boronat 
"Simulation and understanding of atomic and molecular quantum crystals"


57. Chemistry of Materials 29, 708 
S. Hu, Y. Wang, C. Cazorla, and J. Seidel 
"Strain-enhanced oxygen dynamics and redox reversibility in topotactic SrCoO3-x (0<x<0.5)"


56. Physical Chemistry Chemical Physics 18, 30686
Pablo Rivero and Claudio Cazorla 
"Revisiting the zero-temperature phase diagram of stoichiometric SrCoO3 with first-principles methods


55. Results in Physics 6, 534  
Claudio Cazorla   
"Electrostatic tuning of oxygen octahedral rotations in ferroelectric perovskites"


54. Journal of Physics: Condensed Matter 28, 445401
C. Cazorla, S. G. MacLeod, D. Errandonea, K. A. Munro, M. I. McMahon, and C. Popescu 
"Thallium under extreme compression"


53. Scientific Reports 6, 28742
M. Acosta, L. A. Schmitt, C. Cazorla, A. Studer, A. Zintler, J. Glaum, H. J. Kleebe, W. Donner, M. Hoffman, J. Rodel, and M. Hinterstein 
Piezoelectricity and rotostriction through polar and non-polar coupled instabilities in bismuth-based piezoceramics


52. Nano Letters 16, 3124 
Claudio Cazorla and Daniel Errandonea 
"Giant mechanocaloric effects in fluorite-structured superionic materials"

(Supplementary Material)


51. Physical Review B 92, 224113
Claudio Cazorla and Jordi Boronat 
"First-principles modeling of three-body interactions in highly compressed solid helium"  


50. Physical Review B 92, 214108
Claudio Cazorla and Massimiliano Stengel 
"Electrostatic engineering of strained ferrorelectric perovskites from first-principles"


49. Results in Physics 5, 262   
Claudio Cazorla  
"In the search of new electrocaloric materials: Fast ion conductors"


48. Coordination Chemistry Reviews 300, 142
Claudio Cazorla  
The role of density functional theory methods in the prediction of nanostructured gas-adsorbent materials


47. Physical Review B 91, 024103
Claudio Cazorla and Jordi Boronat
"First-principles modeling of quantum nuclear effects and atomic interactions in solid 4He at high pressure"


46. Physical Review B 90, 214512
Y. Lutsyshyn, G. E. Astrakharchik, C. Cazorla, and J. Boronat
"Quantum phase transition with a simple variational ansatz"               


45. Physical Review Letters 113, 235902
Claudio Cazorla and Daniel Errandonea
"Superionicity and polymorphism in calcium fluoride at high pressure

(Supplementary Material)


44. Journal of Low Temperature Physics 180, 20
Claudio Cazorla and Jordi Boronat
"The limit of mechanical instability in quantum crystals: A diffusion Monte Carlo study of solid 4He"


43. Physical Review B 90, 020101(R)
Claudio Cazorla and Massimiliano Stengel
"Ab initio design of charge-mismatched ferroelectric superlattices"


42. Physical Review B 88, 214430
Claudio Cazorla and Jorge Iniguez
"Insights into the phase diagram of bismuth ferrite from quasiharmonic free-energy calculations"

41. Physical Review B 88, 224501 (Editor's Suggestion)
Claudio Cazorla and Jordi Boronat
"Possible superfluidity of molecular hydrogen in a two-dimensional crystal phase of sodium

40. Journal of Physics: Condensed Matter 25, 445011
C. Carbonell, F. de Soto, C. Cazorla, J. Boronat, and M.C. Gordillo
"Zero-temperature phase diagram of D2 physisorbed on graphane

39. Physical Review B 87, 214522 
C. Cazorla, Y. Lutsyshyn, and J. Boronat
"Elastic constants of incommensurate solid 4He from diffusion Monte Carlo simulations"

38. The Journal of Physical Chemistry C 117, 11292
Claudio Cazorla and Daniel Errandonea
"The high-pressure high-temperature phase diagram of CaF2 from classical atomistic simulations"

37. Dalton Transactions 42, 4670
Claudio Cazorla and Stephen A. Shevlin
"Accuracy of density functional theory in prediction of carbon dioxide adsorbent materials"

36. Journal of Low Temperature Physics 171, 619
C. Carbonell, F. de Soto, C. Cazorla, J. Boronat, and M.C. Gordillo
"H2 physisorbed on graphane"


35. Journal of Materials Chemistry 22, 19684

C. Cazorla, V. Rojas-Cervellera, and C. Rovira
"Calcium-based functionalization of carbon nanostructures for peptide immobilization in aqueous media"


34. The Journal of Physical Chemistry C 116, 13488
S. A. Shevlin, C. Cazorla and Z. X. Guo
"Structure and defect chemistry of low and high temperature phases of LiBH4"


33. Journal of Low Temperature Physics 168, 150
R. Rota, Y. Lutsyshyn, C. Cazorla, and J. Boronat
"A microscopic description of vacancies in solid 4He"


32. Physical Review B 85, 075426
Claudio Cazorla and Massimiliano Stengel 
"First-principles modeling of Pt/LaAlO3/SrTiO3 capacitors under an external bias potential"


31. Physical Review B 85, 064113
C. Cazorla, D. Alfe, and M. J. Gillan
"Constraints on the phase diagram of molybdenum from first-principles free-energy calculations"


30. Physical Review B 85, 024101
C. Cazorla, Y. Lutsyshyn, and J. Boronat
"Elastic constants of solid 4He under pressure: A diffusion Monte Carlo study"


29. Journal of Chemical Physics 135, 024102
D. Alfe, C. Cazorla and M. J. Gillan
"The kinetics of homogeneous melting beyond the limit of superheating"


28. The Journal of Physical Chemistry C 115, 10990
C. Cazorla, S. A. Shevlin and Z. X. Guo
"Calcium-based functionalization of carbon materials for CO2 capture: A first-principles computational study"

27. Computational Materials Science 50, 2732  
C. Cazorla, D. Alfe and M. J. Gillan
"A simple tight-binding model for the study of 4d transition metals under pressure"         


26. Physical Review B 83, 121406(R)
M. C. Gordillo, C. Cazorla and J. Boronat
"Supersolidity in quantum films adsorbed on graphene and graphite"


25. Physical Review B 82, 180506(R) (Editor's Suggestion)
Y. Lutsyshyn, C. Cazorla, G. E. Astrakharchik and J. Boronat
"Properties of vacancy formation in hcp 4He crystals at zero temperature and fixed pressure"


24. Physical Review B 82, 155454 
C. Cazorla, S. A. Shevlin and Z. X. Guo
"First-principles study of the stability of calcium-decorated carbon nanostructures"


23. Thin Solid Films 518, 6951
C. Cazorla
"Ab initio study of the binding of collagen amino acids to graphene and A-doped (A= H, Ca) graphene"


22. Journal of Physics: Condensed Matter 22, 165402
C. Cazorla, G. Astrakharchick, J. Casulleras and J. Boronat
"Ground-state properties and superfluidity of two- and quasi two-dimensional solid 4He"


21. Physical Review B 81, 104108 
C. Cazorla and D. Errandonea
"Ab initio study of compressed Ar(H2)2: structural stability and anomalous melting"


20. Journal of Low Temperature Physics 158, 608
Y. Lutsyshyn, C. Cazorla and J. Boronat
"Instability of vacancy clusters in solid 4He"



19. Physical Review B 80, 064105
C. Cazorla, D. Errandonea and E. Sola 
"High-pressure phases, vibrational properties and electronic structure of Ne(He)2 and Ar(He)2: A first-principles study"

18. Journal of Chemical Physics 130, 174707  
C. Cazorla, D. Alfe and M. J. Gillan 
"Melting properties of a simple tight-binding model of transition metals: I.The region of half-filled d-band"

17. New Journal of Physics 11, 013047 
C. Cazorla, G. Astrakharchick, J. Casulleras and J. Boronat
"Bose-Einstein Quantum Statistics and the Ground State of Solid 4He



16. High Pressure Research 28, 449  
C. Cazorla, S. Binnie, D. Alfe and M. J. Gillan
"Effect of the exchange-correlation energy and temperature on the generalized phase diagram of the 4d transition metals

15. Physical Review B 78, 134509 
C. Cazorla and J. Boronat 
"Two-dimensional molecular para-hydrogen and ortho-deuterium at zero temperature"

14. Physical Review Letters 101, 049601
C. Cazorla, D. Alfe and M. J. Gillan 
"Comment on Molybdenum at high pressure and temperature: Melting from another solid phase"

13. Physical Review B 77, 224103 
C. Cazorla, D. Alfe and M. J. Gillan
"Zero-temperature generalized phase diagram of the 4d transition metals under pressure"

12. Physical Review B 77, 024310 
C. Cazorla and J. Boronat 
"Atomic kinetic energy, momentum distribution, and structure of solid neon at zero-temperature"

11. Journal of Physics: Condensed Matter 20, 015223 
C. Cazorla and J. Boronat 
"Zero-temperature equation of state of solid He at low and high pressures"

10. Journal of Physics: Conference Series 121, 012010
S. Taioli, C. Cazorla, M. J. Gillan and D. Alfe
"Ab initio melting curve and principal Hugoniot of Tantalum"

9. Journal of Physics: Conference Series 121, 012009 
C. Cazorla, M. J. Gillan, S. Taioli and D. Alfe
"Melting curve and Hugoniot of Molybdenum up to 400 GPa by ab initio simulations"



8. Physical Review B 75, 214103 
S. Taioli, C. Cazorla, M. J. Gillan and D. Alfe
"Melting curve of Tantalum from first principles calculations"

7. Journal of Chemical Physics 126, 194502 
C. Cazorla, M. J. Gillan, S. Taioli and D. Alfe
"Ab initio melting curve of Molybdenum by the phase coexistence method"



6. Physical Review B 73, 2245215 
C. Cazorla and J. Boronat 
"Superfluidity versus localization in bulk 4He at zero temperature"

5. International Journal of Modern Physics B 20, 5154 
LV. Markic, J. Boronat, J. Casulleras and C. Cazorla 
"Quantum Monte Carlo study of overpressurized liquid 4He at zero temperature


4. Physical Review Letters 95, 145302  
L. Vranjes, J. Boronat, J. Casulleras and C. Cazorla
"Quantum Monte Carlo simulation of overpressurized liquid 4He"

3. Journal of Low Temperature Physics 139, 645
C. Cazorla and J. Boronat
"Isotopic effects in solid LiH and LiD at very low temperature



2. Physical Review B 69, 174302 
J. Boronat, C. Cazorla, D. Colognesi and M. Zoppi
"Quantum hydrogen vibrational dynamics in LiH: Neutron-scattering measurements and variational Monte Carlo simulations"

1. Journal of Low Temperature Physics 134, 43
C. Cazorla and J. Boronat
"Quantum Monte Carlo study of two-dimensional H2 on a Rb substrate"


Ph.D. Thesis, "QMC study of bosonic quantum solids at zero temperature"

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