Explanipedia

Teaching a Transformer to Think Like a Chemist: Predicting Nanocluster Stability Open

João Marcos T. Palheta, Octavio Rodrigues Filho, Mohammad Soleymanibrojeni, Alexandre C. Dias, Diego Guedes‐Sobrinho , et al. · 2025

Atomically precise metal nanoclusters bridge the molecular and bulk regimes, but designing bimetallic motifs with targeted stability and reactivity remains challenging. Here we combine density functional theory (DFT) and physics-grounded p…

The Interoperability Challenge in DFT Workflows Across Implementations Open

Simon Krarup Steensen, Tejender S. Thakur, Manuel Dillenz, Johan M. Carlsson, Celso R. C. Rêgo , et al. · 2025

Interoperability and cross-validation remains a significant challenge in the computational materials discovery community. In this context, we introduce a common input/output standard designed for internal translation by various workflow ma…

Toward High-Efficiency Solar Cells: Insights into AsNCa 3 Antiperovskite as an Active Layer Open

Muhammad Irfan, Bill D. Aparicio-Huacarpuma, Carlos M. O. Bastos, Celso R. C. Rêgo, Diego Guedes‐Sobrinho , et al. · 2025

Towards High-Efficiency Solar Cells: Insights into AsNCa 3 Antiperovskite as Active Layer Open

Muhammad Irfan, Bill D. Aparicio-Huacarpuma, Carlos M. O. Bastos, Maurício J. Piotrowski, Celso R. C. Rêgo , et al. · 2025

Advances in photovoltaic technology are a viable route to contribute to cleaner and more sustainable energy solutions, placing perovskite-based materials among the best candidates for solar energy conversion. However, some challenges must …

BA2SnI4 as a Promising 2D Ruddlesden–Popper Perovskite for Optoelectronic Applications Open

Jônatas Favotto Dalmedico, Danilo Neves Silveira, Carlos M. O. Bastos, Celso R. C. Rêgo, Alexandre C. Dias , et al. · 2025

Understanding stability and reactivity of transition metal single-atoms on graphene Open

Wesley Oliveira Morais, João Paulo Cerqueira Felix, Gabriel Reynald Da Silva, Carlos M. O. Bastos, Alexandre C. Dias , et al. · 2025

Recently, single-atom catalysts (SACs) based on transition metals (TMs) have been identified as highly active catalysts with excellent atomic efficiency, reduced consumption of expensive materials, well-defined active centers, and tunable …

Advancing Digital Transformation in Material Science: The Role of Workflows Within the MaterialDigital Initiative Open

Simon Bekemeier, Celso R. C. Rêgo, Lin Han, Ujjal Saikia, Osamu Waseda , et al. · 2025

Unveiling the Stable Semiconducting 1T′-HfCl2 Monolayer: A New 2D Material Open

Celso Alves do Nascimento Júnior, Elie A. Moujaes, Maurício J. Piotrowski, Celso R. C. Rêgo, Diego Guedes‐Sobrinho , et al. · 2025

Designing novel 2D materials is crucial for advancing next-generation optoelectronic technologies. This work introduces and analyzes the 1T'-HfCl₂ monolayer, a novel low-symmetry variant within the 2D transition metal dichloride…

Workflow-driven catalytic modulation from single-atom catalysts to Au–alloy clusters on graphene Open

Gabriel Reynald Da Silva, João Paulo Cerqueira Felix, Celso R. C. Rêgo, Alexandre C. Dias, Carlos M. O. Bastos , et al. · 2025

Gold-based (Au) nanostructures are efficient catalysts for CO oxidation, hydrogen evolution (HER), and oxygen evolution (OER) reactions, but stabilizing them on graphene (Gr) is challenging due to weak affinity from delocalized $$p_{z}$$ c…

Advancing Digital Transformation in Material Science: The Role of Workflows Within the MaterialDigital Initiative Open

Simon Bekemeier, Celso R. C. Rêgo, Lin Han, Ujjal Saikia, Osamu Waseda , et al. · 2025

The MaterialDigital initiative represents a major driver toward the digitalization of material science. Next to providing a prototypical infrastructure required for building a shared data space and working on semantic interoperability of d…

Digital workflow optimization of van der Waals methods for improved halide perovskite solar materials Open

Celso R. C. Rêgo, Wolfgang Wenzel, Maurício J. Piotrowski, Alexandre C. Dias, Carlos M. O. Bastos , et al. · 2025

By varying organic cations and employing improved DFT approaches based on open-source SimStack workflow to streamline massive data handling, we uncovered how chemical changes shift the thermodynamic stability and band gaps of halide perovs…

Highlighting the Potential of Synergistic Cu–Pt Single-Atom Alloy Sub-nanoclusters for Enhanced H2 Adsorption: A DFT Investigation Open

João Paulo Cerqueira Felix, Wanderson Souza Araújo, João Marcos T. Palheta, Jônatas Favotto Dalmedico, Flávio Pereira de Oliveira , et al. · 2024

Single-atom alloy sub-nanoclusters offer promising potential for understanding intricate interfacial phenomena at the atomic level, enabling the rational design of efficient catalysts and nanomaterials for H₂ energy storage, pur…

Unveiling the Role of Electronic, Vibrational, and Optical Features of the 1T′ WSe2 Monolayer Open

Rafael Barbosa, Celso Alves do Nascimento Júnior, Alexandre Silva Santos, Maurício J. Piotrowski, Celso R. C. Rêgo , et al. · 2024

Understanding the optoelectronic profile and chemical stability of transition-metal dichalcogenides (TMDs) is crucial for advancing two-dimensional (2D) material applications, particularly in electronics, optoelectronics, and energy device…

Investigating Molecular Adsorption on Graphene-Supported Platinum Subnanoclusters: Insights from DFT + D3 Calculations Open

João Paulo Cerqueira Felix, Gabriel Reynald Da Silva, Gláucio R. Nagurniak, Alexandre C. Dias, Renato P. Orenha , et al. · 2024

Platinum (Pt) subnanoclusters have become pivotal in nanocatalysis, yet their molecular adsorption mechanisms, particularly on supported versus unsupported systems, remain poorly understood. Our study employs detailed density functional th…

Can 2D Carbon Allotropes Be Used as Photovoltaic Absorbers in Solar Harvesting Devices? Open

Alexandre C. Dias, Carlos Derli Almeida Cornélio, Maurício J. Piotrowski, Luiz Antônio Ribeiro, Carlos M. O. Bastos , et al. · 2024

Cover Feature: Tuning Electronic and Structural Properties of Lead‐Free Metal Halide Perovskites: A Comparative Study of 2D Ruddlesden‐Popper and 3D Compositions (ChemPhysChem 16/2024) Open

Jônatas Favotto Dalmedico, Danilo Neves Silveira, Luis Octávio de Araújo, Wolfgang Wenzel, Celso R. C. Rêgo , et al. · 2024

Automated workflow for analyzing thermodynamic stability in polymorphic perovskite alloys Open

Luis Octávio de Araújo, Celso R. C. Rêgo, Wolfgang Wenzel, Maurício J. Piotrowski, Alexandre C. Dias , et al. · 2024

In this first-principles investigation, we explore the polymorphic features of pseudo-cubic alloys, focusing on the impact of mixing organic and inorganic cations on their structural and electronic properties, configurational disorder, and…

An Automatized Simulation Workflow for Powder Pressing Simulations Using SimStack Open

Björn Mieller, Masood Valavi, Celso R. C. Rêgo · 2024

Automated computational workflows are a powerful concept that can improve the usability and reproducibility of simulation and data processing approaches. Although used very successfully in bioinformatics, workflow environments in materials…

Unveiling excitons in two-dimensional $$\beta$$-pnictogens Open

Marcos Rafael Guassi, Rafael Besse, Maurício J. Piotrowski, Celso R. C. Rêgo, Diego Guedes‐Sobrinho , et al. · 2024

Tuning Electronic and Structural Properties of Lead‐Free Metal Halide Perovskites: A Comparative Study of 2D Ruddlesden‐Popper and 3D Compositions Open

Jônatas Favotto Dalmedico, Danilo Neves Silveira, Luis Octávio de Araújo, Wolfgang Wenzel, Celso R. C. Rêgo , et al. · 2024

In recent decades, two‐dimensional (2D) perovskites have emerged as promising semiconductors for next‐generation photovoltaics, showing notable advancements in solar energy conversion. Herein, we explore the impact of alternative inorganic…

Comprehensive Analysis of 1T’ CrS2 Monolayer: Excitonic, Optical, Electronic, and Structural Stability Open

Celso Alves do Nascimento Júnior, Alexandre Silva Santos, Maurício J. Piotrowski, Celso R. C. Rêgo, Diego Guedes‐Sobrinho , et al. · 2024

An active learning approach to model solid-electrolyte interphase formation in Li-ion batteries Open

Mohammad Soleymanibrojeni, Celso R. C. Rêgo, Meysam Esmaeilpour, Wolfgang Wenzel · 2023

Li-ion batteries store electrical energy by electrochemically reducing Li ions from a liquid electrolyte in a graphitic electrode.

Unveiling oxygen vacancy impact on lizardite thermo and mechanical properties Open

Henrique Pecinatto, Celso R. C. Rêgo, Wolfgang Wenzel, Consuelo Alves da Frota, Barbara Perrone , et al. · 2023

Here, we performed a systematic DFT study assisted by the workflow framework SimStack for the mechanical and thermodynamic properties of the clay mineral lizardite in pristine and six different types of O vacancies configurations. In most …

Revealing the impact of organic spacers and cavity cations on quasi-2D perovskites via computational simulations Open

Diego Guedes‐Sobrinho, Danilo Neves Silveira, Luis Octávio de Araújo, Jônatas Favotto Dalmedico, Wolfgang Wenzel , et al. · 2023

Two-dimensional hybrid lead iodide perovskites based on methylammonium (MA) cation and butylammonium (BA) organic spacer—such as $${\hbox {BA}_{2}\hbox {MA}_{n-1}\hbox {Pb}_{n}\hbox {I}_{3n+1}}$$ —are one of the most e…

SimStack: An Intuitive Workflow Framework Open

Celso R. C. Rêgo, Jörg Schaarschmidt, Tobias Schlöder, Montserrat Penaloza-Amion, Saientan Bag , et al. · 2022

Establishing a fundamental understanding of the nature of materials via computational simulation approaches requires knowledge from different areas, including physics, materials science, chemistry, mechanical engineering, mathematics, and …

Automated Virtual Design of Organic Semiconductors Based on Metal-Organic Frameworks Open

Mersad Mostaghimi, Celso R. C. Rêgo, Ritesh Haldar, Christof Wöll, Wolfgang Wenzel , et al. · 2022

The arrangement of organic semiconductor molecules in a material can be modulated using different supramolecular approaches, including the metal–organic framework (MOF) approach. These arrangements result in different frameworks topologies…

Impact of the Polymorphism and Relativistic Effects on the Electronic Properties of Inorganic Metal Halide Perovskites Open

Luis Octávio de Araújo, Celso R. C. Rêgo, Wolfgang Wenzel, Fernando P. Sabino, Diego Guedes‐Sobrinho · 2022

Recent finds have revealed in metal halide perovskites the presence of lower local symmetry contributions especially in the cubic phase in detriment to its high symmetry monomorphic structure (Pm-3m). We analyzed the impact of the polymorp…

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

Jörg Schaarschmidt, Jie Yuan, Timo Strunk, Ivan Kondov, Sebastiaan P. Huber , et al. · 2021

In recent years, modeling and simulation of materials have become indispensable to complement experiments in materials design. High‐throughput simulations increasingly aid researchers in selecting the most promising materials for experimen…

Ab-initio studies of adsorbate-surface interactions Open

Celso R. C. Rêgo · 2018

\n This thesis supplies a contribution to the understanding of the interaction between carboncarbon surfaces, atoms with carbon-surfaces, and atoms with metallic surfaces. It is well established that the surface-surface and atom-surface in…

Graphene-supported small transition-metal clusters: A density functional theory investigation within van der Waals corrections Open

Celso R. C. Rêgo, Polina Tereshchuk, L. N. Oliveira, Juarez L. F. Da Silva · 2017

Transition-metal nanoparticles adsorbed on graphene are of great interest due to the unique catalytic and magnetic properties resulting from nanoparticles-graphene interactions. Comparison between the physical properties of such systems an…

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