Search Results - "C. Rêgo, Celso R."

Local Electronic Charge Transfer in the Helical Induction of Cis-Transoid Poly(4-carboxyphenyl)acetylene by Chiral Amines by Penaloza-Amion, Montserrat, C. Rêgo, Celso R, Wenzel, Wolfgang

“…Understanding the phenomena that lead to the formation of a specific helicity in helical polymers remains a challenge even today. Various polymers have been…”
Get full text

Bulk Rashba Effect Splitting and Suppression in Polymorphs of Metal Iodine Perovskites by Octavio de Araujo, Luis, Sabino, Fernando P, Rêgo, Celso R. C, Guedes-Sobrinho, Diego

“…We quantified the bulk Rashba splitting and suppression in polymorphs of MA­(Pb, Sn, Ge, or Si)­I3 perovskites. The low-computational-cost DFT-1/2…”
Get full text

Revealing the impact of organic spacers and cavity cations on quasi-2D perovskites via computational simulations by Guedes-Sobrinho, Diego, Neves Silveira, Danilo, de Araujo, Luis O., Favotto Dalmedico, Jônatas, Wenzel, W., Pramudya, Y., Piotrowski, Maurício J., Rêgo, Celso R. C.

“…Two-dimensional hybrid lead iodide perovskites based on methylammonium (MA) cation and butylammonium (BA) organic spacer—such as BA 2 MA n - 1 Pb n I 3 n + 1…”
Get full text

Unveiling oxygen vacancy impact on lizardite thermo and mechanical properties by 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.

“…Here, we performed a systematic DFT study assisted by the workflow framework SimStack for the mechanical and thermodynamic properties of the clay mineral…”
Get full text

Investigating Molecular Adsorption on Graphene-Supported Platinum Subnanoclusters: Insights from DFT + D3 Calculations by Felix, João Paulo Cerqueira, da Silva, Gabriel Reynald, Nagurniak, Glaucio R., C Dias, Alexandre, P Orenha, Renato, Rêgo, Celso R. C., Parreira, Renato L. T., Guedes-Sobrinho, Diego, Piotrowski, Maurício J.

“…Platinum (Pt) subnanoclusters have become pivotal in nanocatalysis, yet their molecular adsorption mechanisms, particularly on supported versus unsupported…”
Get full text

Automated workflow for analyzing thermodynamic stability in polymorphic perovskite alloys by de Araujo, Luis Octavio, Rêgo, Celso R. C., Wenzel, Wolfgang, Piotrowski, Maurício Jeomar, Dias, Alexandre Cavalheiro, Guedes-Sobrinho, Diego

“…In this first-principles investigation, we explore the polymorphic features of pseudo-cubic alloys, focusing on the impact of mixing organic and inorganic…”
Get full text

Workflow Engineering in Materials Design within the BATTERY 2030+ Project by 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

“…In recent years, modeling and simulation of materials have become indispensable to complement experiments in materials design. High‐throughput simulations…”
Get full text

How cation nature controls the bandgap and bulk Rashba splitting of halide perovskites by Araujo, Luis Octavio, Rêgo, Celso R. C., Wenzel, W., Silveira, Danilo N., Piotrowski, Maurício J., Sabino, Fernando P., Pramudya, Yohanes, Guedes‐Sobrinho, Diego

“…Because of instability issues presented by metal halide perovskites based on methylammonium (MA), its replacement to Cs has emerged as an alternative to…”
Get full text

Molecular adsorption on coinage metal subnanoclusters: A DFT+D3 investigation by 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.

“…Gold and silver subnanoclusters with few atoms are prominent candidates for catalysis‐related applications, primarily because of the large fraction of…”
Get full text

Automated Virtual Design of Organic Semiconductors Based on Metal-Organic Frameworks by Mostaghimi, Mersad, Rêgo, Celso R. C., Haldar, Ritesh, Wöll, Christof, Wenzel, Wolfgang, Kozlowska, Mariana

“…The arrangement of organic semiconductor molecules in a material can be modulated using different supramolecular approaches, including the metal–organic…”
Get full text

SimStack: An Intuitive Workflow Framework by Rêgo, Celso R. C., Schaarschmidt, Jörg, Schlöder, Tobias, Penaloza-Amion, Montserrat, Bag, Saientan, Neumann, Tobias, Strunk, Timo, Wenzel, Wolfgang

“…Establishing a fundamental understanding of the nature of materials via computational simulation approaches requires knowledge from different areas, including…”
Get full text

Unveiling excitons in two-dimensional β-pnictogens by Guassi, Marcos R., Besse, Rafael, Piotrowski, Maurício J., C. Rêgo, Celso R., Guedes-Sobrinho, Diego, da Rosa, Andréia Luisa, Cavalheiro Dias, Alexandre

“…In this paper, we investigate the optical, electronic, vibrational, and excitonic properties of four two-dimensional β -pnictogen materials—nitrogenene,…”
Get full text

Impact of the Polymorphism and Relativistic Effects on the Electronic Properties of Inorganic Metal Halide Perovskites by Octavio de Araujo, Luis, Rêgo, Celso R. C, Wenzel, W, Sabino, Fernando P, Guedes-Sobrinho, Diego

“…Recent finds have revealed in metal halide perovskites the presence of lower local symmetry contributions especially in the cubic phase in detriment to its…”
Get full text

Unveiling excitons in two-dimensional $$\beta$$ β -pnictogens by Marcos R. Guassi, Rafael Besse, Maurício J. Piotrowski, Celso R. C. Rêgo, Diego Guedes-Sobrinho, Andréia Luisa da Rosa, Alexandre Cavalheiro Dias

“…Abstract In this paper, we investigate the optical, electronic, vibrational, and excitonic properties of four two-dimensional $$\beta$$ β -pnictogen…”
Get full text