ORCA
Online Research @ Cardiff
Browse by Current Cardiff authors
 | Up a level |
Number of items: 49.
Craco, Luis and Leoni, Stefano
2020.
All-t2g electronic orbital reconstruction of monoclinic MoO2 battery material.
Applied Sciences
10
(17)
, 5730.
10.3390/app10175730
|
|
| Craco, L. and Leoni, S. 2020. Mott and pseudogap localization in pressurized NbO2. Physical Review B 102 (4) , 045142. 10.1103/PhysRevB.102.045142 |
|
|
| Craco, L. and Leoni, S. 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 and Leoni, Stefano 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.
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.
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, Casini, Angela and Leoni, Stefano 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.
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, Tian, Chenchen, Zheng, Yanping, Duan, Xinping, Chen, Kun, Ye, Linmin, Leoni, Stefano 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, Wragg, Darren, Martins, Ana P., Sabir, Farzana, Leoni, Stefano, Moura, Teresa F., Prista, Catarina, Casini, Angela 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.
2018.
Microscopic description of localization-delocalization transitions in BaFe2S3.
Physical Review B
98
(19)
, -.
10.1103/PhysRevB.98.195107
|
|
|
| Wragg, Darren, De Almeida, Andreia, Bonsignore, Riccardo, Kühn, Fritz E., Leoni, Stefano and Casini, Angela 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
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, Wouters, Johan and Bonifazi, Davide 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 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 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. 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 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
2017.
Microscopic description of insulator-metal transition in high-pressure oxygen.
Scientific Reports
7
, 2632.
10.1038/s41598-017-02730-z
|
|
|
|
De Almeida, Andreia, Mosca, Andreia F., Wragg, Darren, Wenzel, Margot, Kavanagh, Paul, Barone, Giampaolo, Leoni, Stefano, Soveral, Graca and Casini, Angela
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 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 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 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, Leoni, Stefano 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 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 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, Miller, David James, Christianson, David W. and Allemann, Rudolf Konrad 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
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., 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, 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. 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 2015. Magnetoresistance in the spin-orbit kondo state of elemental bismuth. Scientific Reports 5 (1) , -. 10.1038/srep13772 |
|
|
| Craco, L. and Leoni, Stefano 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 2014. Novel carbons: habits and oddities. Journal of Inorganic and General Chemistry 640 (5) , pp. 681-688. 10.1002/zaac.201300652 |
|
|
| Schweinefuß, Maria E., Springer, Sergej, Baburin, Igor A., Hikov, Todor, Huber, Klaus, Leoni, Stefano 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 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 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 |
|
|
| Pasciak, M., Welberry, T.R., Heerdegen, A.P., Laguta, V., Ostapchuk, T., Leoni, Stefano and Hlinka, J. 2014. Atomistic modeling of diffuse scattering in cubic PbZrO3. Phase Transitions 88 (3) , pp. 273-28. 10.1080/01411594.2014.981266 |
|
|
| Schröder, Christian A., Saha, Sanjib, Huber, Klaus, Leoni, Stefano 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 |
|
|
| Leoni, Stefano, 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. In: Springborg, Michael and Joswig, Jan-Ole eds. Chemical Modelling : Volume 11, Vol. 11. Royal Society of Chemistry, p. 30. |
|
|
| Schweinefuß, Maria E., Baburin, Igor A., Schröder, Christian A., Näther, Christian, Leoni, Stefano 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 |
|
|
| Selli, Daniele, Baburin, Igor A., Martonák, Roman and Leoni, Stefano 2013. Novel metastable metallic and semiconducting germaniums. Scientific Reports 3 , 1466. 10.1038/srep01466 |
|
|
| Schröder, Christian A., Baburin, Igor A., van Wüllen, Leo, Wiebcke, Michael and Leoni, Stefano 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 |
|
|
| Baldoni, Matteo, Craco, Luis, Seifert, Gotthard and Leoni, Stefano 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 |
|
|
| 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, 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 2012. Understanding the nature of 'superhard graphite'. Scientific Reports 2 , 471. 10.1038/srep00471 |
|
|
| Assfour, Bassem, Leoni, Stefano, 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, 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 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 |
|
|
Cardiff University Information Services