Thermodynamic modeling and electronic properties of CsPb1−xSnxI3 as a polymorphic alloy
Araujo, Luis Octavio de, Rêgo, Celso R.C., Wenzel, Wolfgang, Bastos, Carlos Maciel de Oliveira, Piotrowski, Maurício J., Dias, Alexandre C., Guedes-Sobrinho, Diego
Published in Journal of alloys and compounds (15.07.2024)
Published in Journal of alloys and compounds (15.07.2024)
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Journal Article
Workflow Engineering in Materials Design within the BATTERY 2030+ Project
Schaarschmidt, Joerg, Yuan, Jie, Strunk, Timo, Kondov, Ivan, Huber, Sebastiaan P., Pizzi, Giovanni, Kahle, Leonid, Bölle, Felix T., Castelli, Ivano E., Vegge, Tejs, Hanke, Felix, Hickel, Tilmann, Neugebauer, Jörg, Rêgo, Celso R. C., Wenzel, Wolfgang
Published in Advanced energy materials (01.05.2022)
Published in Advanced energy materials (01.05.2022)
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Journal Article
Excitonic properties and solar harvesting performance of Cs2ZnY2X2 as quasi-2D mixed-halide perovskites
Silveira, Danilo Neves, Dias, Alexandre C., Araujo, Luis Octavio de, Queiroz, Marco A.A., Dalmedico, Jônatas Favotto, Bastos, Carlos Maciel de Oliveira, Rêgo, Celso R.C., Piotrowski, Maurício J., Guedes-Sobrinho, Diego
Published in Journal of alloys and compounds (05.12.2024)
Published in Journal of alloys and compounds (05.12.2024)
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Journal Article
Impact of the Polymorphism and Relativistic Effects on the Electronic Properties of Inorganic Metal Halide Perovskites
Octavio de Araujo, Luis, Rêgo, Celso R. C, Wenzel, W, Sabino, Fernando P, Guedes-Sobrinho, Diego
Published in Journal of physical chemistry. C (03.02.2022)
Published in Journal of physical chemistry. C (03.02.2022)
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Journal Article
Comparative study of van der Waals corrections to the bulk properties of graphite
Rêgo, Celso R C, Oliveira, Luiz N, Tereshchuk, Polina, Da Silva, Juarez L F
Published in Journal of physics. Condensed matter (21.10.2015)
Published in Journal of physics. Condensed matter (21.10.2015)
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Journal Article
How cation nature controls the bandgap and bulk Rashba splitting of halide perovskites
Araujo, Luis Octavio, Rêgo, Celso R. C., Wenzel, W., Silveira, Danilo N., Piotrowski, Maurício J., Sabino, Fernando P., Pramudya, Yohanes, Guedes‐Sobrinho, Diego
Published in Journal of computational chemistry (30.05.2023)
Published in Journal of computational chemistry (30.05.2023)
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Journal Article
Promising TMDC-like optical and excitonic properties of the TiBr2 2H monolayer
André L de O Batista, João Marcos T Palheta, Piotrowski, Maurício J, Rêgo, Celso R C, Guedes-Sobrinho, Diego, Dias, Alexandre C
Published in Dalton transactions : an international journal of inorganic chemistry (02.01.2024)
Published in Dalton transactions : an international journal of inorganic chemistry (02.01.2024)
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Journal Article
Molecular adsorption on coinage metal subnanoclusters: A DFT+D3 investigation
Felix, João P. C. S., Batista, Krys E. A., Morais, Wesley O., Nagurniak, Glaucio R., Orenha, Renato P., Rêgo, Celso R. C., Guedes‐Sobrinho, Diego, Parreira, Renato L. T., Ferrer, Mateus M., Piotrowski, Maurício J.
Published in Journal of computational chemistry (15.04.2023)
Published in Journal of computational chemistry (15.04.2023)
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Journal Article
Revealing the impact of organic spacers and cavity cations on quasi-2D perovskites via computational simulations
Guedes-Sobrinho, Diego, Neves Silveira, Danilo, de Araujo, Luis O, Favotto Dalmedico, Jônatas, Wenzel, W, Pramudya, Y, Piotrowski, Maurício J, Rêgo, Celso R C
Published in Scientific reports (17.03.2023)
Published in Scientific reports (17.03.2023)
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Journal Article
Unveiling oxygen vacancy impact on lizardite thermo and mechanical properties
Pecinatto, H., Rêgo, Celso R. C., Wenzel, W., Frota, C. A., Perrone, B. M. S., Piotrowski, Maurício J., Guedes-Sobrinho, Diego, Dias, Alexandre C., Mota, Cicero, Gusmão, M. S. S., Frota, H. O.
Published in Scientific reports (11.10.2023)
Published in Scientific reports (11.10.2023)
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Journal Article
Automated Virtual Design of Organic Semiconductors Based on Metal-Organic Frameworks
Mostaghimi, Mersad, Rêgo, Celso R. C., Haldar, Ritesh, Wöll, Christof, Wenzel, Wolfgang, Kozlowska, Mariana
Published in Frontiers in materials (15.03.2022)
Published in Frontiers in materials (15.03.2022)
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Journal Article
SimStack: An Intuitive Workflow Framework
Rêgo, Celso R. C., Schaarschmidt, Jörg, Schlöder, Tobias, Penaloza-Amion, Montserrat, Bag, Saientan, Neumann, Tobias, Strunk, Timo, Wenzel, Wolfgang
Published in Frontiers in materials (31.05.2022)
Published in Frontiers in materials (31.05.2022)
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