Browse by All Cardiff Authors

Clauss, Gustavo, Abbehausen, Camilla and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2025. Mechanistic insights into Au(i)(NHC)Cl targeting of the HIV-NCp7 zinc finger via metadynamics simulations. Inorganic Chemistry Frontiers 10.1039/d5qi01601k Item availability restricted.

Al Zoubi, Wail, Sheng, Yujun, Thalji, Mohammad R., Assfour, Bassem, Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000, Mahmud, Abdullah Al, Kang, Jee‐Hyun, Allaf, Abdul Wahab and Ko, Young Gun 2025. Enhanced catalytic performance via ultrasonication‐plasma synergy in PtGaPCoO x catalysts under mild conditions. SusMat , e70029. 10.1002/sus2.70029

Craco, L., Carara, S. S., Chagas, E. F., Cadore, A. R. and Leoni, S. ORCID: https://orcid.org/0000-0003-4078-1000 2025. Electronic correlation and Mott localization of paramagnetic CrSBr crystal. The European Physical Journal B 98 (7) , 145. 10.1140/epjb/s10051-025-00991-6

Craco, L., Carara, S.S., de Arruda, A.S., de Arruda, P.H.Z. and Leoni, S. ORCID: https://orcid.org/0000-0003-4078-1000 2025. Tunable analog and nearly digital responses in hole-doped LiNbO2 memristors. Solid State Communications 401 , 115911. 10.1016/j.ssc.2025.115911 Item availability restricted.

Al Zoubi, Wail, Alnaasan, Manar, Assfour, Bassem, Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000, Hussain, Iftikhar, Kim, Sungho and Ko, Young Gun 2025. Totally defined nanocatalysis: Detection of polyelement nanoparticles by deep learning. InfoMat , e70009. 10.1002/inf2.70009

Al Zoubi, Wail, Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000, Assfour, Bassem, Allaf, Abdul Wahab, Kang, Jee‐Hyun and Ko, Young Gun 2025. Continuous synthesis of metal oxide‐supported high‐entropy alloy nanoparticles with remarkable durability and catalytic activity in the hydrogen reduction reaction. InfoMat 7 (2) , e12617. 10.1002/inf2.12617

Sheng, Yujun, Hazmatulhaq, Farah, Mahmud, Abdullah Al, Sayed, Mostafa S., Hussain, Iftikhar, Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000, Al Zoubi, Wail and Ko, Young Gun 2024. Confinement and synergy effects of supported-confined bimetal catalysts with superior stability and catalytic activity. Journal of Energy Chemistry 99 , pp. 93-99. 10.1016/j.jechem.2024.07.022

Flack, T., Jobbins, S. A., Boulfelfel, S. E. and Leoni, S. ORCID: https://orcid.org/0000-0003-4078-1000 2024. Many-Particle Na-Ion Dynamics in NaMPO4 Olivine Phosphates (M = Mn, Fe). Hanaor, D. A. H., ed. Computational Design of Battery Materials, Vol. 150. Springer, Cham, pp. 137-167. (10.1007/978-3-031-47303-6_5)

Al Zoubi, Wail, Al Mahmud, Abdullah, Hazmatulhaq, Farah, Thalji, Mohammad R., Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000, Kang, Jee‐Hyun and Ko, Young Gun 2024. Origin of the synergistic effects of bimetallic nanoparticles coupled with a metal oxide heterostructure for accelerating catalytic performance. SusMat 4 (3) , e216. 10.1002/sus2.216

Craco, L. and Leoni, S. ORCID: https://orcid.org/0000-0003-4078-1000 2024. Strange metal and coherence-incoherence crossover in pressurized La3Ni2O7. Physical Review B (Condensed Matter and Materials Physics) 109 (16) , 165116. 10.1103/PhysRevB.109.165116

Craco, L. and Leoni, S. ORCID: https://orcid.org/0000-0003-4078-1000 2024. Effect of localization–delocalization transition on thermoelectric properties of Bi2Te2Se topological insulator. APL Energy 2 (1) , 016102. 10.1063/5.0173308

Craco, L. and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2023. Normal-state correlated electronic structure of the tetragonal TlNi2Se2 superconductor. Physical Review B 108 (4) , 045140. 10.1103/PhysRevB.108.045140

Craco, Luis and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2023. Orbital-selective mixed-valent Mott/metal phase coexistence in NdNiO2 films. Physical Review Materials 7 (4) , 044802. 10.1103/PhysRevMaterials.7.044802

Al Zoubi, Wail, Assfour, Bassem, Wahab Allaf, Abdul, Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000, Kang, Jee-Hyun and Ko, Young Gun 2023. Experimental and theoretical investigation of high-entropy-alloy/support as a catalyst for reduction reactions. Journal of Energy Chemistry 81 , pp. 132-142. 10.1016/j.jechem.2023.02.042

Craco, L., de Arruda, A. S. and Leoni, S. ORCID: https://orcid.org/0000-0003-4078-1000 2022. Emergent normal-state Mottness in the infinite-layer NdNiO 2 superconductor. Physical Review Research 4 (4) , 043036. 10.1103/PhysRevResearch.4.043036

Kaußler, Clemens, Wragg, Darren, Schmidt, Claudia, Moreno-Alcántar, Guillermo, Jandl, Christian, Stephan, Johannes, Fischer, Roland A., Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000, Casini, Angela and Bonsignore, Riccardo 2022. "Dynamical docking" of cyclic dinuclear au(i) bis-n-heterocyclic complexes facilitates their binding to g-quadruplexes. Inorganic Chemistry 61 (50) , 20405. 10.1021/acs.inorgchem.2c03041

Selli, Daniele, Baburin, Igor A., Martonák, Roman and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2022. Ge136 type-II clathrate as precursor for the synthesis of metastable germanium polymorphs: a computational study. Physical Review B 106 (17) , 174102. 10.1103/PhysRevB.106.174102

Osypiw, Alexander, Lee, Sanghyo, Jung, Sung-Min, Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000, Smowton, Peter ORCID: https://orcid.org/0000-0002-9105-4842, Hou, Bo ORCID: https://orcid.org/0000-0001-9918-8223, Kim, Jong Min and Amaratunga, Gehan A. J. 2022. Solution-processed colloidal quantum dots for light emission. Materials Advances 3 , pp. 6773-6790. 10.1039/D2MA00375A

Rundle, Jordan and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2022. Layered tin chalcogenides SnS and SnSe: lattice thermal conductivity benchmarks and thermoelectric figure of merit. Journal of Physical Chemistry C 126 (33) , 14036–14046. 10.1021/acs.jpcc.2c02401

Selli, Daniele, Donadio, Davide and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2022. PbTe/PbSe thermoelectric nanocomposites: the impact of length modulations on lowering thermal conductivity. Journal of Inorganic and General Chemistry 648 (15) , e202200048. 10.1002/zaac.202200048

Flack, Timothy, Jobbins, Samuel A., Boulfelfel, Salah Eddine and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2022. Many-particle Li Ion dynamics in LiMPO4 olivine phosphates (M = Mn, Fe). Journal of Physical Chemistry C 126 (30) , pp. 12339-12347. 10.1021/acs.jpcc.2c02013

Ryník, Marián, Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 and Martonák, Roman 2022. Pressure-induced structural transformation of clathrate Ge136 via ultrafast recrystallization of an amorphous intermediate. Physical Review B 105 (13) , 134107. 10.1103/PhysRevB.105.134107

Craco, Luis and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2022. Orbital selectivity in the normal state of KFe(2)Se(2) superconductor. European Physical Society Letters 136 (2) , 27002. 10.1209/0295-5075/ac3f16

Pimpao, Catarina, Wragg, Darren, Bonsignore, Riccardo, Aikman, Brech, Pedersen, Per Amstrup, Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000, Soveral, Graça and Casini, Angela ORCID: https://orcid.org/0000-0003-1599-9542 2021. Mechanisms of irreversible aquaporin-10 inhibition by organogold compounds studied by combined biophysical methods and atomistic simulations. Metallomics 13 (9) , mfab053. 10.1093/mtomcs/mfab053

Craco, L., Carara, S. S. and Leoni, S. ORCID: https://orcid.org/0000-0003-4078-1000 2021. Landau-Fermi liquidness and s-wave superconducting properties of pressurized gray phosphorus. The European Physical Journal B 94 (5) , 115. 10.1140/epjb/s10051-021-00121-y

Craco, L. and Leoni, S. ORCID: https://orcid.org/0000-0003-4078-1000 2021. Orbital-selective nature of the 3d electronic structure of the ThFeAsN superconductor. Physical Review B 103 (7) , 075110. 10.1103/PhysRevB.103.075110

Craco, L., Carara, S. S. and Leoni, S. ORCID: https://orcid.org/0000-0003-4078-1000 2021. Interplay of electric field and disorder in Dirac liquid silicene. The European Physical Journal B 94 (2) , 47. 10.1140/epjb/s10051-021-00055-5

Wragg, Darren, Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 and Casini, Angela 2020. Aquaporin-driven hydrogen peroxide transport: a case of molecular mimicry? RSC Chemical Biology 1 (5) , pp. 390-394. 10.1039/D0CB00160K

Craco, Luis and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2020. All-t2g electronic orbital reconstruction of monoclinic MoO2 battery material. Applied Sciences 10 (17) , 5730. 10.3390/app10175730

Craco, L. and Leoni, S. ORCID: https://orcid.org/0000-0003-4078-1000 2020. Mott and pseudogap localization in pressurized NbO2. Physical Review B 102 (4) , 045142. 10.1103/PhysRevB.102.045142

Craco, L. and Leoni, S. ORCID: https://orcid.org/0000-0003-4078-1000 2020. Pressure-induced orbital-selective metal from the Mott insulator BaFe2Se3. Physical Review B 101 (24) , 245133. 10.1103/PhysRevB.101.245133

Wragg, Darren, Casini, Angela ORCID: https://orcid.org/0000-0003-1599-9542 and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2020. Harvesting free energy landscapes in biological systems. Presented at: International Conference on Bio and Nanomaterials, MSC Cruise, Mediterranean Sea, Italy, 28 Sept - 3 Oct 2019. Published in: Piotto, Stefano, Concilio, Simona, Sessa, Lucia and Rossi, Federico eds. Advances in Bionanomaterials II. Lecture Notes in Bioengineering Springer, pp. 64-77. 10.1007/978-3-030-47705-9_7

Craco, L. and Leoni, S. ORCID: https://orcid.org/0000-0003-4078-1000 2019. LDA+DMFT approach to electronic structure of sodium metal. Physical Review B 100 (11) , 115156. 10.1103/PhysRevB.100.115156

Craco, L. and Leoni, S. ORCID: https://orcid.org/0000-0003-4078-1000 2019. Theory of two-fluid metallicity in superconducting FeSe at high pressure. Physical Review B 100 (12) , -. 10.1103/PhysRevB.100.121101

Wragg, Darren, de Almeida, Andreia ORCID: https://orcid.org/0000-0002-6889-1503, Casini, Angela ORCID: https://orcid.org/0000-0003-1599-9542 and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2019. Unveiling the mechanisms of aquaglyceroporin-3 water and glycerol permeation by metadynamics. Chemistry - A European Journal 25 (37) , pp. 8713-8718. 10.1002/chem.201902121

Craco, L., Carara, S. S. and Leoni, S. ORCID: https://orcid.org/0000-0003-4078-1000 2019. Electronic structure of BiFeO3 in the presence of strong electronic correlations. Physical Review B 99 (4) , -. 10.1103/PhysRevB.99.045112

Fang, Huihuang, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Tian, Chenchen, Zheng, Yanping, Duan, Xinping, Chen, Kun, Ye, Linmin, Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 and Yuan, Youzhu 2019. Structural tuning and catalysis of tungsten carbides for the regioselective cleavage of C-O bonds. Journal of Catalysis 369 , pp. 283-295. 10.1016/j.jcat.2018.11.020

Mósca, Andreia F., De Almeida, Andreia ORCID: https://orcid.org/0000-0002-6889-1503, Wragg, Darren, Martins, Ana P., Sabir, Farzana, Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000, Moura, Teresa F., Prista, Catarina, Casini, Angela ORCID: https://orcid.org/0000-0003-1599-9542 and Soveral, Graça 2018. Molecular basis of Aquaporin-7 permeability regulation by pH. Cells 7 (11) , 207. 10.3390/cells7110207

Craco, L. and Leoni, S. ORCID: https://orcid.org/0000-0003-4078-1000 2018. Microscopic description of localization-delocalization transitions in BaFe2S3. Physical Review B 98 (19) , -. 10.1103/PhysRevB.98.195107

Wragg, Darren, De Almeida, Andreia ORCID: https://orcid.org/0000-0002-6889-1503, Bonsignore, Riccardo ORCID: https://orcid.org/0000-0003-2699-4384, Kühn, Fritz E., Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 and Casini, Angela ORCID: https://orcid.org/0000-0003-1599-9542 2018. On the mechanism of Gold/NHC compounds binding to DNA G-quadruplexes: combined metadynamics and biophysical methods. Angewandte Chemie International Edition 57 (44) , pp. 14524-14528. 10.1002/anie.201805727

Jobbins, Samuel A., Boulfelfel, Salah Eddine and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2018. Metashooting: a novel tool for free energy reconstruction from polymorphic phase transition mechanisms. Faraday Discussions 211 , pp. 235-251. 10.1039/C8FD00053K

Rocard, Lou, Wragg, Darren, Jobbins, Samuel A., Luciani, Lorenzo, Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000, Wouters, Johan and Bonifazi, Davide ORCID: https://orcid.org/0000-0001-5717-0121 2018. Templated chromophore assembly on peptide scaffolds: a structural evolution. Chemistry - A European Journal , -. 10.1002/chem.201803205

Craco, L., Freelon, B., Alafailakawi, A. M., Karki, B. and Leoni, S ORCID: https://orcid.org/0000-0003-4078-1000 2018. Site-selective electronic structure of pure and doped Ca2 O3 Fe3 S2. Physical Review B 98 (4) , -. 10.1103/PhysRevB.98.045130

Craco, L., Pereira, T. A. da Silva, Ferreira, S. R., Carara, S. S. and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2018. Kondo-semimetal to Fermi-liquid phase crossover in black phosphorus to pressure-induced orbital-nematic gray phosphorus. Physical Review B 98 (3) , -. 10.1103/PhysRevB.98.035114

Paściak, M., Welberry, T. R., Kulda, J., Leoni, S. ORCID: https://orcid.org/0000-0003-4078-1000 and Hlinka, J. 2018. Dynamic displacement disorder of cubic BaTiO3. Physical Review Letters 120 (16) , -. 10.1103/PhysRevLett.120.167601

Craco, L., Pereira, T. A. da Silva and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2017. Electronic structure and thermoelectric transport of black phosphorus. Physical Review B 96 (7) , 075118. 10.1103/PhysRevB.96.075118

Craco, Luis, Laad, Mukul S. and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2017. Microscopic description of insulator-metal transition in high-pressure oxygen. Scientific Reports 7 , 2632. 10.1038/s41598-017-02730-z

De Almeida, Andreia ORCID: https://orcid.org/0000-0002-6889-1503, Mosca, Andreia F., Wragg, Darren, Wenzel, Margot ORCID: https://orcid.org/0000-0001-6411-1816, Kavanagh, Paul, Barone, Giampaolo, Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000, Soveral, Graca and Casini, Angela ORCID: https://orcid.org/0000-0003-1599-9542 2017. The mechanism of aquaporin inhibition by gold compounds elucidated by biophysical and computational methods. Chemical Communications 53 (27) , pp. 3830-3833. 10.1039/C7CC00318H

Craco, Luis and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2017. Selective orbital reconstruction in tetragonal FeS: A density functional dynamical mean-field theory study. Scientific Reports 7 , 46439. 10.1038/srep46439

Craco, L., Faria, J. L. B. and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2017. Electronic reconstruction of hexagonal FeS: a view from density functional dynamical mean-field theory. Materials Research Express 4 (3) , 036303. 10.1088/2053-1591/aa6296

Springer, Sergej, Heidenreich, Niclas, Stock, Norbert, van Wüllen, Leo, Huber, Klaus, Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 and Wiebcke, Michael 2017. The ZIF system zinc(II) 4,5-dichoroimidazolate: theoretical and experimental investigations of the polymorphism and crystallization mechanisms. Zeitschrift für Kristallographie - Crystalline Materials 232 (1-3) , pp. 77-90. 10.1515/zkri-2016-1968

Fang, Huihuang, Zheng, Jianwei, Luo, Xiaolin, Du, Junmou, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 and Yuan, Youzhu 2017. Product tunable behavior of carbon nanotubes-supported Ni?Fe catalysts for guaiacol hydrodeoxygenation. Applied Catalysis A: General 529 , pp. 20-31. 10.1016/j.apcata.2016.10.011

Craco, L., Carara, S. S. and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2016. Band narrowing and Mott localization in isotropically superstrained graphene. Physical Review B 94 (16) , 165168. 10.1103/PhysRevB.94.165168

Springer, S, Baburin, I.A., Heinemeyer, T, Gerrit Schiffmann, J, van Wullen, L, Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 and Wiebcke, M 2016. A zeolitic imidazolate framework with conformational variety: Conformational polymorphs versus frameworks with static conformational disorder. Crystengcomm 18 (14) , pp. 2477-2489. 10.1039/C6CE00312E

Grundy, Daniel J., Chen, Mengbin, Gonzalez, Veronica, Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000, Miller, David James, Christianson, David W. and Allemann, Rudolf Konrad ORCID: https://orcid.org/0000-0002-1323-8830 2016. Mechanism of germacradien-4-ol synthase controlled water capture. Biochemistry 55 (14) , pp. 2112-2121. 10.1021/acs.biochem.6b00115

Selli, Daniele, Boulfelfel, Salah Eddine, Schapotschnikow, Philipp, Donadio, Davide and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2016. Hierarchical thermoelectrics: crystal grain boundaries as scalable phonon scatterers. Nanoscale 8 (6) , pp. 3729-3728. 10.1039/C5NR05279C

Freelon, B., Liu, Yu Hao, Chen, Jeng-Lung, Craco, L., Laad, M. S., Leoni, S. ORCID: https://orcid.org/0000-0003-4078-1000, Chen, Jiaqi, Tao, Li, Wang, Hangdong, Flauca, R., Yamani, Z., Fang, Minghu, Chang, Chinglin, Guo, J.-H. and Hussain, Z. 2015. Mott-Kondo insulator behavior in the iron oxychalcogenides. Physical Review B 92 (15) , 155139. 10.1103/PhysRevB.92.155139

Behrens, Karsten, Mondal, Suvendu Sekhar, Nöske, Robert, Baburin, Igor A., Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000, Günter, Christina, Weber, Jens and Holdt, Hans-Jürgen 2015. Microwave-assisted synthesis of defects metal-imidazolate-amide-imidate frameworks and improved CO2 capture. Inorganic Chemistry 54 (20) , pp. 10073-10080. 10.1021/acs.inorgchem.5b01952

Craco, L., Selli, D., Seifert, G. and Leoni, S. ORCID: https://orcid.org/0000-0003-4078-1000 2015. Revealing the hidden correlated electronic structure of strained graphene. Physical Review B 91 (20) , 205120. 10.1103/PhysRevB.91.205120

Craco, Luis and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2015. Magnetoresistance in the spin-orbit kondo state of elemental bismuth. Scientific Reports 5 (1) , -. 10.1038/srep13772

Craco, L. and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2014. Effect of band filling in the paramagnetic tetragonal phase of iron chalcogenides. Materials Research Express 1 (3) , 036001. 10.1088/2053-1591/1/3/036001

Boulfelfel, Salah Eddine, Selli, Daniele and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2014. Novel carbons: habits and oddities. Journal of Inorganic and General Chemistry 640 (5) , pp. 681-688. 10.1002/zaac.201300652

Pasciak, M., Welberry, T.R., Heerdegen, A.P., Laguta, V., Ostapchuk, T., Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 and Hlinka, J. 2014. Atomistic modeling of diffuse scattering in cubic PbZrO3. Phase Transitions 88 (3) , pp. 273-28. 10.1080/01411594.2014.981266

Schweinefuß, Maria E., Springer, Sergej, Baburin, Igor A., Hikov, Todor, Huber, Klaus, Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 and Wiebcke, Michael 2014. Zeolitic imidazolate framework-71 nanocrystals and a novel SOD-type polymorph: solution mediated phase transformations, phase selection via coordination modulation and a density functional theory derived energy landscape. Dalton Transactions 43 (9) , pp. 3528-3536. 10.1039/c3dt52992d

Craco, L., Laad, M. S. and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2014. Normal-state correlated electronic structure of tetragonal FeSe superconductor. Journal of Physics: Conference Series 487 , -. 10.1088/1742-6596/487/1/012017

Craco, L., Laad, M. S. and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2014. Orbital-selective mottness in layered iron oxychalcogenides: the case of Na2Fe2OSe2. Journal of Physics: Condensed Matter 26 (14) , -. 10.1088/0953-8984/26/14/145602

Schröder, Christian A., Saha, Sanjib, Huber, Klaus, Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 and Wiebcke, Michael 2014. Metastable metal imidazolates: development of targeted syntheses by combining experimental and theoretical investigations of the formation mechanisms. Zeitschrift fur Kristallographie Crystalline Materials 229 (12) , pp. 807-822. 10.1515/zkri-2014-1788

Schweinefuß, Maria E., Baburin, Igor A., Schröder, Christian A., Näther, Christian, Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 and Wiebcke, Michael 2014. Indium imidazolate frameworks with differently distorted ReO3-type structures: syntheses, structures, phase transitions, and crystallization studies. Crystal Growth and Design 14 (9) , pp. 4664-4673. 10.1021/cg5007499

Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000, Boulfelfel, Salah Eddine, Baburin, Igor A. and Selli, Daniele 2014. The rules of metastability: detailed transformation mechanisms in chemical elements by means of molecular dynamics techniques. Springborg, Michael and Joswig, Jan-Ole, eds. Chemical Modelling : Volume 11, Vol. 11. Royal Society of Chemistry, p. 30.

Selli, Daniele, Baburin, Igor A., Martonák, Roman and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2013. Novel metastable metallic and semiconducting germaniums. Scientific Reports 3 , 1466. 10.1038/srep01466

Baldoni, Matteo, Craco, Luis, Seifert, Gotthard and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2013. A two-electron mechanism of lithium insertion into layered α-MoO3: a DFT and DFT+U study. Journal of Materials Chemistry A 1 (5) , pp. 1778-1784. 10.1039/c2ta00839d

Schröder, Christian A., Baburin, Igor A., van Wüllen, Leo, Wiebcke, Michael and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2013. Subtle polymorphism of zinc imidazolate frameworks: temperature-dependent ground states in the energy landscape revealed by experiment and theory. Crystengcomm 15 (20) , pp. 4036-4040. 10.1039/c2ce26045j

Debatin, Franziska, Behrens, Karsten, Weber, Jens, Baburin, Igor A., Thomas, Arne, Schmidt, Johannes, Senkovska, Irena, Kaskel, Stefan, Kelling, Alexandra, Hedin, Niklas, Bacsik, Zoltan, Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000, Seifert, Gotthard, Jäger, Christian, Günter, Christina, Schilde, Uwe, Friedrich, Alwin and Holdt, Hans-Jürgen 2012. An isoreticular family of microporous metal-organic frameworks based on zinc and 2-substituted imidazolate-4-amide-5-imidate: syntheses, structures and properties. Chemistry - a European Journal 18 (37) , pp. 11630-11640. 10.1002/chem.201200889

Boulfelfel, Salah Eddine, Oganov, Artem R. and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2012. Understanding the nature of 'superhard graphite'. Scientific Reports 2 , 471. 10.1038/srep00471

Assfour, Bassem, Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000, Seifert, Gotthard and Baburin, Igor A. 2011. Packings of carbon nanotubes - new materials for hydrogen storage. Advanced Materials 23 (10) , pp. 1237-1241. 10.1002/adma.201003669

Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000, Ramlau, Reiner, Meier, Katrin, Schmidt, Marcus and Schwarz, Ulrich 2008. Nanodomain fragmentation and local rearrangements in CdSe under pressure. Proceedings of the National Academy of Sciences of the United States of America 105 (50) , pp. 19612-19616. 10.1073/pnas.0805235105

Baburin, I. A., Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 and Seifert, G. 2008. Enumeration of not-yet-synthesized zeolitic zinc imidazolate MOF networks: a topological and DFT approach. Journal of Physical Chemistry B 112 (31) , pp. 9437-9443. 10.1021/jp801681w