Carlos Moyses Graca Araujo

Developing an interaction model for solid polymer electrolyte/Li metal interfaces: LiTFSI-PEO as a case study

Torres, Vanessa; Ebadi, Mahsa; Lourenco, Tuanan C.; Albuquerque, Marcelo et al.

Ingår i Electrochimica Acta, 2026

• DOI för Developing an interaction model for solid polymer electrolyte/Li metal interfaces: LiTFSI-PEO as a case study
• Ladda ner fulltext (pdf) av Developing an interaction model for solid polymer electrolyte/Li metal interfaces: LiTFSI-PEO as a case study

Rigid vs Flexible COFs: Skeleton Engineering Strategies for Enhancing Lithium-Ion Storage

Weng, Changyu; Yuan, Hongmei; Liu, Weidong; Ma, Longlong et al.

Ingår i Advanced Energy Materials, 2026

• DOI för Rigid vs Flexible COFs: Skeleton Engineering Strategies for Enhancing Lithium-Ion Storage

Layered Defect-Filling co-Assembled Carbazole-Based SAMs Deliver 20% Organic Solar Cells and 17% Mini-Modules

Wu, Jingnan; Sun, Fengbo; Franco, Leandro R.; Chen, Qiaonan et al.

Ingår i Nano-Micro Letters, 2026

• DOI för Layered Defect-Filling co-Assembled Carbazole-Based SAMs Deliver 20% Organic Solar Cells and 17% Mini-Modules
• Ladda ner fulltext (pdf) av Layered Defect-Filling co-Assembled Carbazole-Based SAMs Deliver 20% Organic Solar Cells and 17% Mini-Modules

Unveiling the mechanism of Jahn-Teller distortion and magnetic suppression in LiNiO₂ during delithiation: Insights from electron redistribution

Sousa, O. M.; Nafday, D.; Carvalho, F. O.; Assali, L. V. C. et al.

Ingår i Journal of Physics and Chemistry of Solids, 2026

• DOI för Unveiling the mechanism of Jahn-Teller distortion and magnetic suppression in LiNiO₂ during delithiation: Insights from electron redistribution

Spin-dependent transport in long semiconductor heterostructures with Rashba effect: A Green's function approach

Oliveira, Luna R. N.; Marchiori, Cleber F. N.; Araujo, Carlos Moyses; da Luz, Marcos G. E.

Ingår i Physica. E, Low-Dimensional systems and nanostructures, 2026

• DOI för Spin-dependent transport in long semiconductor heterostructures with Rashba effect: A Green's function approach

Developing an interaction model for solid polymer electrolyte/Li metal interfaces: LiTFSI-PEO as a case study

Torres, Vanessa; Ebadi, Mahsa; Lourenco, Tuanan C.; Albuquerque, Marcelo et al.

Ingår i Electrochimica Acta, 2026

• DOI för Developing an interaction model for solid polymer electrolyte/Li metal interfaces: LiTFSI-PEO as a case study
• Ladda ner fulltext (pdf) av Developing an interaction model for solid polymer electrolyte/Li metal interfaces: LiTFSI-PEO as a case study

Rigid vs Flexible COFs: Skeleton Engineering Strategies for Enhancing Lithium-Ion Storage

Weng, Changyu; Yuan, Hongmei; Liu, Weidong; Ma, Longlong et al.

Ingår i Advanced Energy Materials, 2026

• DOI för Rigid vs Flexible COFs: Skeleton Engineering Strategies for Enhancing Lithium-Ion Storage

Layered Defect-Filling co-Assembled Carbazole-Based SAMs Deliver 20% Organic Solar Cells and 17% Mini-Modules

Wu, Jingnan; Sun, Fengbo; Franco, Leandro R.; Chen, Qiaonan et al.

Ingår i Nano-Micro Letters, 2026

• DOI för Layered Defect-Filling co-Assembled Carbazole-Based SAMs Deliver 20% Organic Solar Cells and 17% Mini-Modules
• Ladda ner fulltext (pdf) av Layered Defect-Filling co-Assembled Carbazole-Based SAMs Deliver 20% Organic Solar Cells and 17% Mini-Modules

Unveiling the mechanism of Jahn-Teller distortion and magnetic suppression in LiNiO₂ during delithiation: Insights from electron redistribution

Sousa, O. M.; Nafday, D.; Carvalho, F. O.; Assali, L. V. C. et al.

Ingår i Journal of Physics and Chemistry of Solids, 2026

• DOI för Unveiling the mechanism of Jahn-Teller distortion and magnetic suppression in LiNiO₂ during delithiation: Insights from electron redistribution

Spin-dependent transport in long semiconductor heterostructures with Rashba effect: A Green's function approach

Oliveira, Luna R. N.; Marchiori, Cleber F. N.; Araujo, Carlos Moyses; da Luz, Marcos G. E.

Ingår i Physica. E, Low-Dimensional systems and nanostructures, 2026

• DOI för Spin-dependent transport in long semiconductor heterostructures with Rashba effect: A Green's function approach

Organic Solar Cells with 20.12% Efficiency Enabled by Monosubstituted Carbazole-Based Self-Assembled Monolayers

Chen, Qiaonan; Wu, Jingnan; Gumbo, Maureen; Franco, Leandro R. et al.

Ingår i ACS Energy Letters, s. 5584-5595, 2025

• DOI för Organic Solar Cells with 20.12% Efficiency Enabled by Monosubstituted Carbazole-Based Self-Assembled Monolayers
• Ladda ner fulltext (pdf) av Organic Solar Cells with 20.12% Efficiency Enabled by Monosubstituted Carbazole-Based Self-Assembled Monolayers

Highly Efficient Platinum-Free Photocatalytic Hydrogen Evolution From Low-cost Conjugated Polymer Nanoparticles

Holmes, Alexandre; Pan, Jingwen; Wang, Li; Franco, Leandro et al.

Ingår i Advanced Materials, 2025

• DOI för Highly Efficient Platinum-Free Photocatalytic Hydrogen Evolution From Low-cost Conjugated Polymer Nanoparticles
• Ladda ner fulltext (pdf) av Highly Efficient Platinum-Free Photocatalytic Hydrogen Evolution From Low-cost Conjugated Polymer Nanoparticles

Over 18% Efficiency from Halogen-Free Solvent-Processed Polymer Solar Cells Enabled by Asymmetric Small Molecule Acceptors with Fluoro-Thienyl Extended Terminal

Wu, Jingnan; Sun, Fengbo; Xia, Xinxin; Franco, Leandro R. et al.

Ingår i Advanced Functional Materials, 2025

• DOI för Over 18% Efficiency from Halogen-Free Solvent-Processed Polymer Solar Cells Enabled by Asymmetric Small Molecule Acceptors with Fluoro-Thienyl Extended Terminal
• Ladda ner fulltext (pdf) av Over 18% Efficiency from Halogen-Free Solvent-Processed Polymer Solar Cells Enabled by Asymmetric Small Molecule Acceptors with Fluoro-Thienyl Extended Terminal

Assessing Structural and Optical Properties of PTQ10-Based Donor Polymers in Solution for Eco-Friendly Photovoltaics: A Multiscale Modeling Study

Ribeiro, Rafael B.; Franco, Leandro R.; Holmes, Alexandre; Ramos, TarciusN. et al.

Ingår i Journal of Physical Chemistry B, s. 5887-5900, 2025

• DOI för Assessing Structural and Optical Properties of PTQ10-Based Donor Polymers in Solution for Eco-Friendly Photovoltaics: A Multiscale Modeling Study
• Ladda ner fulltext (pdf) av Assessing Structural and Optical Properties of PTQ10-Based Donor Polymers in Solution for Eco-Friendly Photovoltaics: A Multiscale Modeling Study

Ab initio investigation of ZnV₂O₄, ZnV₂S₄, and ZnV₂Se₄ as cathode materials for aqueous zinc-ion batteries

Sousa, O. M.; Sorgenfrei, Felix; Carvalho, F. O.; Assali, L. V. C. et al.

Ingår i Acta Materialia, 2025

• DOI för Ab initio investigation of ZnV₂O₄, ZnV₂S₄, and ZnV₂Se₄ as cathode materials for aqueous zinc-ion batteries

Exploring Li intercalation in WSSe/Silicene heterostructures for Li-ion battery anodes

Cintra, Gabriel Borelli; Pedrosa, Renan Narciso; Scopel, Wanderla L.; Amorim, Rodrigo G. et al.

Ingår i Surfaces and Interfaces, 2025

• DOI för Exploring Li intercalation in WSSe/Silicene heterostructures for Li-ion battery anodes

Multiscale modeling of structural disorder and environmental effects on the ground and excited states properties of a conjugated donor-acceptor polymer in the bulk phase

Franco, Leandro R.; Valverde, Danillo; Marchiori, Cleber; Moons, Ellen et al.

Ingår i Journal of Physics, 2025

• DOI för Multiscale modeling of structural disorder and environmental effects on the ground and excited states properties of a conjugated donor-acceptor polymer in the bulk phase
• Ladda ner fulltext (pdf) av Multiscale modeling of structural disorder and environmental effects on the ground and excited states properties of a conjugated donor-acceptor polymer in the bulk phase

Rapid screening strategy for aluminum-ion battery cathode materials using data-driven filtering and Ab initio calculations

Maciel, L. C.; Sousa, O. M.; Carvalho, F. O.; Assali, L. V. C. et al.

Ingår i Journal of Physics and Chemistry of Solids, 2025

• DOI för Rapid screening strategy for aluminum-ion battery cathode materials using data-driven filtering and Ab initio calculations

Acidochromic Behaviors of Indacenodithiophene-Based Conjugated Polymers Containing Azo, Imine, and Vinyl Bonds

Kotewicz, Krzysztof; Franco, Leandro R.; Araujo, Moyses; Wang, Ergang

Ingår i Macromolecules, s. 2719-2729, 2025

• DOI för Acidochromic Behaviors of Indacenodithiophene-Based Conjugated Polymers Containing Azo, Imine, and Vinyl Bonds
• Ladda ner fulltext (pdf) av Acidochromic Behaviors of Indacenodithiophene-Based Conjugated Polymers Containing Azo, Imine, and Vinyl Bonds

Effects of Alkyl Spacer Length in Carbazole-Based Self-Assembled Monolayer Materials on Molecular Conformation and Organic Solar Cell Performance

Chen, Qiaonan; Sun, Kangbo; Franco, Leandro R.; Wu, Jingnan et al.

Ingår i Advanced Science, 2025

• DOI för Effects of Alkyl Spacer Length in Carbazole-Based Self-Assembled Monolayer Materials on Molecular Conformation and Organic Solar Cell Performance
• Ladda ner fulltext (pdf) av Effects of Alkyl Spacer Length in Carbazole-Based Self-Assembled Monolayer Materials on Molecular Conformation and Organic Solar Cell Performance

Water-in-Polymer Salt Electrolyte for Long-Life Rechargeable Aqueous Zinc-Lignin Battery

Kumar, Divyaratan; Franco, Leandro R.; Abdou, Nicole; Shu, Rui et al.

Ingår i Energy & Environmental Materials, 2025

• DOI för Water-in-Polymer Salt Electrolyte for Long-Life Rechargeable Aqueous Zinc-Lignin Battery
• Ladda ner fulltext (pdf) av Water-in-Polymer Salt Electrolyte for Long-Life Rechargeable Aqueous Zinc-Lignin Battery

The sensitive aspects of modelling polymer-ceramic composite solid-state electrolytes using molecular dynamics simulations

Kozdra, Melania; Brandell, Daniel; Araujo, C. Moyses; Mace, Amber

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 6216-6227, 2024

• DOI för The sensitive aspects of modelling polymer-ceramic composite solid-state electrolytes using molecular dynamics simulations
• Ladda ner fulltext (pdf) av The sensitive aspects of modelling polymer-ceramic composite solid-state electrolytes using molecular dynamics simulations

Unveiling the Influence of Linkers on Conformations of Oligomeric Acceptors for High-Performance Polymer Solar Cells

Wu, Jingnan; Sun, Fengbo; Wang, Xunchang; Chen, Qiaonan et al.

Ingår i Advanced Science, 2024

• DOI för Unveiling the Influence of Linkers on Conformations of Oligomeric Acceptors for High-Performance Polymer Solar Cells
• Ladda ner fulltext (pdf) av Unveiling the Influence of Linkers on Conformations of Oligomeric Acceptors for High-Performance Polymer Solar Cells

Charging behavior of ZnMn₂O₄ and LiMn₂O₄ in a zinc- and lithium-ion battery: an ab initio study

Sousa, O. M.; Assali, L. V. C.; Lalic, M. ; Araujo, Moyses et al.

Ingår i Journal of Physics, 2024

• DOI för Charging behavior of ZnMn₂O₄ and LiMn₂O₄ in a zinc- and lithium-ion battery: an ab initio study
• Ladda ner fulltext (pdf) av Charging behavior of ZnMn₂O₄ and LiMn₂O₄ in a zinc- and lithium-ion battery: an ab initio study

Inducing molecular orientation in solution-processed thin films of fluorene-bithiophene-based copolymer: thermal annealing vs. solvent additive

Pereira, Cassia Ferreira Coutinho; Borges, Bruno G. A. L.; Sousa, Karlison R. A.; Holakoei, Soheila et al.

Ingår i RSC Advances, s. 9051-9061, 2024

• DOI för Inducing molecular orientation in solution-processed thin films of fluorene-bithiophene-based copolymer: thermal annealing vs. solvent additive
• Ladda ner fulltext (pdf) av Inducing molecular orientation in solution-processed thin films of fluorene-bithiophene-based copolymer: thermal annealing vs. solvent additive

Aqueous Processed All-Polymer Solar Cells with High Open-Circuit Voltage Based on Low-Cost Thiophene-Quinoxaline Polymers

Filate, Tadele T.; Lee, Seungjin; Franco, Leandro R.; Chen, Qiaonan et al.

Ingår i ACS Applied Materials and Interfaces, s. 12886-12896, 2024

• DOI för Aqueous Processed All-Polymer Solar Cells with High Open-Circuit Voltage Based on Low-Cost Thiophene-Quinoxaline Polymers
• Ladda ner fulltext (pdf) av Aqueous Processed All-Polymer Solar Cells with High Open-Circuit Voltage Based on Low-Cost Thiophene-Quinoxaline Polymers

On the Conformation of Dimeric Acceptors and Their Polymer Solar Cells with Efficiency over 18 %

Wu, Jingnan; Ling, Zhaoheng; Franco, Leandro R. R.; Jeong, Sang Young et al.

Ingår i Angewandte Chemie International Edition, 2023

• DOI för On the Conformation of Dimeric Acceptors and Their Polymer Solar Cells with Efficiency over 18 %
• Ladda ner fulltext (pdf) av On the Conformation of Dimeric Acceptors and Their Polymer Solar Cells with Efficiency over 18 %

Mass Transport in "Water-in-Polymer Salt" Electrolytes

Khan, Ziyauddin; Martinelli, Anna; Franco, Leandro R.; Kumar, Divyaratan et al.

Ingår i Chemistry of Materials, s. 6382-6395, 2023

• DOI för Mass Transport in "Water-in-Polymer Salt" Electrolytes
• Ladda ner fulltext (pdf) av Mass Transport in "Water-in-Polymer Salt" Electrolytes

Tetraphenylporphyrin electrocatalysts for the hydrogen evolution reaction: applicability of molecular volcano plots to experimental operating conditions

Zaar, Felicia; Araujo, Moyses; Emanuelsson, Rikard; Strömme, Maria et al.

Ingår i Dalton Transactions, s. 10348-10362, 2023

• DOI för Tetraphenylporphyrin electrocatalysts for the hydrogen evolution reaction: applicability of molecular volcano plots to experimental operating conditions
• Ladda ner fulltext (pdf) av Tetraphenylporphyrin electrocatalysts for the hydrogen evolution reaction: applicability of molecular volcano plots to experimental operating conditions

Theoretical investigation of solvent and oxidation/deprotonation effects on the electronic structure of a mononuclear Ru-aqua-polypyridine complex in aqueous solution

Franco, Leandro Rezende; Toledo, Kalil Cristhian Figueiredo; Matias, Tiago Araujo; Araujo, Moyses et al.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 24475-24494, 2023

• DOI för Theoretical investigation of solvent and oxidation/deprotonation effects on the electronic structure of a mononuclear Ru-aqua-polypyridine complex in aqueous solution
• Ladda ner fulltext (pdf) av Theoretical investigation of solvent and oxidation/deprotonation effects on the electronic structure of a mononuclear Ru-aqua-polypyridine complex in aqueous solution

2023 Roadmap on molecular modelling of electrochemical energy materials

Zhang, Chao; Cheng, Jun; Chen, Yiming; Chan, Maria K. Y. et al.

Ingår i Journal of Physics, 2023

• DOI för 2023 Roadmap on molecular modelling of electrochemical energy materials
• Ladda ner fulltext (pdf) av 2023 Roadmap on molecular modelling of electrochemical energy materials

Unveiling the impact of exchange-correlation functionals on the description of key electronic properties of non-fullerene acceptors in organic photovoltaics

Franco, Leandro R.; Marchiori, Cleber; Araujo, Moyses

Ingår i Journal of Chemical Physics, 2023

• DOI för Unveiling the impact of exchange-correlation functionals on the description of key electronic properties of non-fullerene acceptors in organic photovoltaics
• Ladda ner fulltext (pdf) av Unveiling the impact of exchange-correlation functionals on the description of key electronic properties of non-fullerene acceptors in organic photovoltaics

An evolutionary-driven AI model discovering redox-stable organic electrode materials for alkali-ion batteries

Carvalho, Rodrigo P.; Brandell, Daniel; Araujo, C. Moyses

Ingår i Energy Storage Materials, 2023

• DOI för An evolutionary-driven AI model discovering redox-stable organic electrode materials for alkali-ion batteries
• Ladda ner fulltext (pdf) av An evolutionary-driven AI model discovering redox-stable organic electrode materials for alkali-ion batteries

Pressure effect on the structural, electronic, and magnetic properties of the battery cathode material LiMn2O4: An ab-initio study

Sousa, O. M.; Sorgenfrei, Felix; Assali, L. V. C.; Lalic, M. V. et al.

Ingår i Journal of Physics and Chemistry of Solids, 2023

• DOI för Pressure effect on the structural, electronic, and magnetic properties of the battery cathode material LiMn2O4: An ab-initio study
• Ladda ner fulltext (pdf) av Pressure effect on the structural, electronic, and magnetic properties of the battery cathode material LiMn2O4: An ab-initio study

Effects of Flexible Conjugation-Break Spacers of Non-Conjugated Polymer Acceptors on Photovoltaic and Mechanical Properties of All-Polymer Solar Cells

Chen, Qiaonan; Han, Yung Hee; Franco, Leandro R.; Marchiori, Cleber F. N. et al.

Ingår i Nano-Micro Letters, 2022

• DOI för Effects of Flexible Conjugation-Break Spacers of Non-Conjugated Polymer Acceptors on Photovoltaic and Mechanical Properties of All-Polymer Solar Cells
• Ladda ner fulltext (pdf) av Effects of Flexible Conjugation-Break Spacers of Non-Conjugated Polymer Acceptors on Photovoltaic and Mechanical Properties of All-Polymer Solar Cells

Artificial intelligence driven in-silico discovery of novel organic lithium-ion battery cathodes

Pereira de Carvalho, Rodrigo; Marchiori, Cleber F. N.; Brandell, Daniel; Araujo, Moyses

Ingår i Energy Storage Materials, s. 313-325, 2022

• DOI för Artificial intelligence driven in-silico discovery of novel organic lithium-ion battery cathodes
• Ladda ner fulltext (pdf) av Artificial intelligence driven in-silico discovery of novel organic lithium-ion battery cathodes

Tuning the photocatalytic properties of porphyrins for hydrogen evolution reaction: An in-silico design strategy

Marchiori, Cleber F. N.; Damas, Giane B.; Araujo, Moyses

Ingår i Journal of Power Sources Advances, 2022

• DOI för Tuning the photocatalytic properties of porphyrins for hydrogen evolution reaction: An in-silico design strategy
• Ladda ner fulltext (pdf) av Tuning the photocatalytic properties of porphyrins for hydrogen evolution reaction: An in-silico design strategy

Amorphisation-induced electrochemical stability of solid-electrolytes in Li-metal batteries: The case of Li3ClO

Choi, Young Won; Araujo, Moyses; Lizarraga, Raquel

Ingår i Journal of Power Sources, 2022

• DOI för Amorphisation-induced electrochemical stability of solid-electrolytes in Li-metal batteries: The case of Li3ClO
• Ladda ner fulltext (pdf) av Amorphisation-induced electrochemical stability of solid-electrolytes in Li-metal batteries: The case of Li3ClO

Exploring Metastable Phases During Lithiation of Organic Battery Electrode Materials

Pereira de Carvalho, Rodrigo; Alhanash, Mirna; Marchiori, Cleber F. N.; Brandell, Daniel et al.

Ingår i ChemSusChem, 2022

• DOI för Exploring Metastable Phases During Lithiation of Organic Battery Electrode Materials
• Ladda ner fulltext (pdf) av Exploring Metastable Phases During Lithiation of Organic Battery Electrode Materials

Understanding the lithiation limits of high-capacity organic battery anodes by atomic charge derivative analysis

Carvalho, Rodrigo P.; Marchiori, Cleber F. N.; Brandell, Daniel; Araujo, C. Moyses

Ingår i Journal of Chemical Physics, 2022

• DOI för Understanding the lithiation limits of high-capacity organic battery anodes by atomic charge derivative analysis
• Ladda ner fulltext (pdf) av Understanding the lithiation limits of high-capacity organic battery anodes by atomic charge derivative analysis

On the energy gap determination of organic optoelectronic materials: the case of porphyrin derivatives

Aderne, Rian E.; Borges, Bruno Gabriel A. L.; Avila, Harold C.; von Kieseritzky, Fredrik et al.

Ingår i Materials Advances, s. 1791-1803, 2022

• DOI för On the energy gap determination of organic optoelectronic materials: the case of porphyrin derivatives
• Ladda ner fulltext (pdf) av On the energy gap determination of organic optoelectronic materials: the case of porphyrin derivatives

Unraveling the acid-base characterization and solvent effects on the structural and electronic properties of a bis-bidentate bridging ligand

Franco, Leandro Rezende; Figueiredo Toledo, Kalil Cristhian; Matias, Tiago Araujo; Benavides, Paola Andrea et al.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 10222-10240, 2022

• DOI för Unraveling the acid-base characterization and solvent effects on the structural and electronic properties of a bis-bidentate bridging ligand

Assessing the Donor-Acceptor Nature and the Electrochemical Stability of a Fluorene-Diketopyrrolopyrrole-Thiophene-Based Copolymer

Scalon, Lucas; Leithold Neto, Alfredo; Araujo, Luis O.; Zaioncz, Soraia et al.

Ingår i ACS Applied Polymer Materials, s. 4223-4233, 2021

• DOI för Assessing the Donor-Acceptor Nature and the Electrochemical Stability of a Fluorene-Diketopyrrolopyrrole-Thiophene-Based Copolymer

Absolute surface energies of wurtzite (101‾1) surfaces and the instability of the cation-adsorbed surfaces of II-VI semiconductors

Jin, Wentao; Chen, Guangde; Duan, Xiangyang; Araujo, C. Moyses et al.

Ingår i Applied Physics Letters, 2021

• DOI för Absolute surface energies of wurtzite (101‾1) surfaces and the instability of the cation-adsorbed surfaces of II-VI semiconductors

Understanding carbon dioxide capture on metal-organic frameworks from first-principles theory: The case of MIL-53(X), with X = Fe3+, Al3+, and Cu2+

Damas, Giane; Costa, Luciano T.; Ahuja, Rajeev; Araujo, Carlos Moyses

Ingår i Journal of Chemical Physics, 2021

• DOI för Understanding carbon dioxide capture on metal-organic frameworks from first-principles theory: The case of MIL-53(X), with X = Fe3+, Al3+, and Cu2+
• Ladda ner fulltext (pdf) av Understanding carbon dioxide capture on metal-organic frameworks from first-principles theory: The case of MIL-53(X), with X = Fe3+, Al3+, and Cu2+

A new CBD-CC-E spectral similarity scale for optimizing computer-simulated UV?vis spectra

de Araujo, Luis O.; Neto, Alfredo L.; Scalon, Lucas; Rodrigues, Paula C. et al.

Ingår i Computational and Theoretical Chemistry, 2021

• DOI för A new CBD-CC-E spectral similarity scale for optimizing computer-simulated UV?vis spectra

Carbon dioxide reduction mechanism on Ru-based electrocatalysts [Ru(bpy)(2)(CO)(2)](2+): insights from first-principles theory

Damas, Giane; Ivashchenko, Dmytro A.; Rivalta, Ivan; Araujo, Moyses

Ingår i Sustainable Energy & Fuels, s. 6066-6076, 2021

• DOI för Carbon dioxide reduction mechanism on Ru-based electrocatalysts [Ru(bpy)(2)(CO)(2)](2+): insights from first-principles theory
• Ladda ner fulltext (pdf) av Carbon dioxide reduction mechanism on Ru-based electrocatalysts [Ru(bpy)(2)(CO)(2)](2+): insights from first-principles theory

Structure-property relationships in organic battery anode materials: exploring redox reactions in crystalline Na- and Li-benzene diacrylate using combined crystallography and density functional theory calculations

Pereira de Carvalho, Rodrigo; Marchiori, Cleber F.N.; Mihali, Viorica-Alina; Renault, Steven et al.

Ingår i Materials Advances, s. 1024-1034, 2021

• DOI för Structure-property relationships in organic battery anode materials: exploring redox reactions in crystalline Na- and Li-benzene diacrylate using combined crystallography and density functional theory calculations
• Ladda ner fulltext (pdf) av Structure-property relationships in organic battery anode materials: exploring redox reactions in crystalline Na- and Li-benzene diacrylate using combined crystallography and density functional theory calculations

3D Lattice-Matching Layered Hydroxide Heterostructure with Improved Interfacial Charge Transfer and Ion Diffusion for High Energy Density Supercapacitor

Liu, Huanji; Zhu, Juncheng; Tian, Dan; Pereira de Carvalho, Rodrigo et al.

Ingår i Advanced Materials Interfaces, 2021

• DOI för 3D Lattice-Matching Layered Hydroxide Heterostructure with Improved Interfacial Charge Transfer and Ion Diffusion for High Energy Density Supercapacitor

Effect of the Niobium Doping Concentration on the Charge Storage Mechanism of Mesoporous Anatase Beads as an Anode for High-Rate Li-Ion Batteries

Cavallo, Carmen; Calcagno, Giulio; Pereira de Carvalho, Rodrigo; Sadd, Matthew et al.

Ingår i ACS Applied Energy Materials, s. 215-225, 2021

• DOI för Effect of the Niobium Doping Concentration on the Charge Storage Mechanism of Mesoporous Anatase Beads as an Anode for High-Rate Li-Ion Batteries
• Ladda ner fulltext (pdf) av Effect of the Niobium Doping Concentration on the Charge Storage Mechanism of Mesoporous Anatase Beads as an Anode for High-Rate Li-Ion Batteries

Small Organic Molecule Based on Benzothiadiazole for Electrocatalytic Hydrogen Production

Axelsson, Martin; Marchiori, Cleber F. N.; Huang, Ping; Araujo, C. Moyses et al.

Ingår i Journal of the American Chemical Society, s. 21229-21233, 2021

• DOI för Small Organic Molecule Based on Benzothiadiazole for Electrocatalytic Hydrogen Production
• Ladda ner fulltext (pdf) av Small Organic Molecule Based on Benzothiadiazole for Electrocatalytic Hydrogen Production

Tuning the Electrochemical Properties of Organic Battery Cathode Materials: Insights from Evolutionary Algorithm DFT Calculations

Pereira de Carvalho, Rodrigo; Marchiori, Cleber; Brandell, Daniel; Araujo, Carlos Moyses

Ingår i ChemSusChem, s. 2402-2409, 2020

• DOI för Tuning the Electrochemical Properties of Organic Battery Cathode Materials: Insights from Evolutionary Algorithm DFT Calculations
• Ladda ner fulltext (pdf) av Tuning the Electrochemical Properties of Organic Battery Cathode Materials: Insights from Evolutionary Algorithm DFT Calculations

Restricted Ion Transport by Plasticizing Side Chains in Polycarbonate-Based Solid Electrolytes

Ebadi, Mahsa; Eriksson, Therese; Mandal, Prithwiraj; Costa, Luciano T. et al.

Ingår i Macromolecules, s. 764-774, 2020

• DOI för Restricted Ion Transport by Plasticizing Side Chains in Polycarbonate-Based Solid Electrolytes
• Ladda ner fulltext (pdf) av Restricted Ion Transport by Plasticizing Side Chains in Polycarbonate-Based Solid Electrolytes

Thermoplastic polyurethane - Ti3C2(T-x) MXene nanocomposite: The influence of functional groups upon the matrix-reinforcement interaction

Ronchi, Rodrigo M.; Marchiori, Cleber; Araujo, Moyses; Arantes, Jeverson T. et al.

Ingår i Applied Surface Science, 2020

• DOI för Thermoplastic polyurethane - Ti3C2(T-x) MXene nanocomposite: The influence of functional groups upon the matrix-reinforcement interaction

g-C₃N₄/WTe₂ Hybrid Electrocatalyst for Efficient Hydrogen Evolution Reaction

Silva, Jose Luis; Brena, Barbara; Araujo, Carlos Moyses

Ingår i The Journal of Physical Chemistry C, s. 8726-8735, 2020

• DOI för g-C₃N₄/WTe₂ Hybrid Electrocatalyst for Efficient Hydrogen Evolution Reaction

Structural and Electronic Properties of Cu2MnSnS4 from Experiment and First-Principles Calculations

Rudisch, Katharina; Espinosa-Garcia, William F.; Osorio-Guillen, Jorge M.; Araujo, Carlos Moyses et al.

Ingår i Physica Status Solidi (B), 2019

• DOI för Structural and Electronic Properties of Cu2MnSnS4 from Experiment and First-Principles Calculations

Hydrated Electron Generation by Excitation of Copper Localized Surface Plasmon Resonance

Pavliuk, Mariia V.; Alvarez, Sol Gutierrez; Hattori, Yocefu; Messing, Maria E. et al.

Ingår i The Journal of Physical Chemistry Letters, s. 1743-1749, 2019

• DOI för Hydrated Electron Generation by Excitation of Copper Localized Surface Plasmon Resonance

Insights into the Li-Metal/Organic Carbonate Interfacial Chemistry by Combined First-Principles Theory and X-ray Photoelectron Spectroscopy

Ebadi, Mahsa; Nasser, Antoine; Carboni, Marco; Younesi, Reza et al.

Ingår i The Journal of Physical Chemistry C, s. 347-355, 2019

• DOI för Insights into the Li-Metal/Organic Carbonate Interfacial Chemistry by Combined First-Principles Theory and X-ray Photoelectron Spectroscopy

Assessing structure and stability of polymer/lithium-metal interfaces from first-principles calculations

Ebadi, Mahsa; Marchiori, Cleber; Mindemark, Jonas; Brandell, Daniel et al.

Ingår i Journal of Materials Chemistry A, s. 8394-8404, 2019

• DOI för Assessing structure and stability of polymer/lithium-metal interfaces from first-principles calculations
• Ladda ner fulltext (pdf) av Assessing structure and stability of polymer/lithium-metal interfaces from first-principles calculations

Symmetric Small-Molecules With Acceptor-Donor-Acceptor Architecture for Efficient Visible-Light Driven Hydrogen Production: Optical and Thermodynamic Aspects

Damas, Giane; von Kieseritzky, Fredrik; Hellberg, Jonas; Marchiori, Cleber et al.

Ingår i The Journal of Physical Chemistry C, s. 30799-30808, 2019

• DOI för Symmetric Small-Molecules With Acceptor-Donor-Acceptor Architecture for Efficient Visible-Light Driven Hydrogen Production: Optical and Thermodynamic Aspects

X‑ray Photoelectron Fingerprints of High-Valence Ruthenium−Oxo Complexes along the Oxidation Reaction Pathway in an Aqueous Environment

Silva, Jose Luis; Unger, Isaak; Matias, Tiago A.; Franco, Leandro R. et al.

Ingår i The Journal of Physical Chemistry Letters, s. 7636-7643, 2019

• DOI för X‑ray Photoelectron Fingerprints of High-Valence Ruthenium−Oxo Complexes along the Oxidation Reaction Pathway in an Aqueous Environment

π-Conjugation Enables Ultra-High Rate Capabilities and Cycling Stabilities in Phenothiazine Copolymers as Cathode-Active Battery Materials

Acker, Pascal; Rzesny, Luisa; Marchiori, Cleber F. N.; Araujo, Carlos Moyses et al.

Ingår i Advanced Functional Materials, 2019

• DOI för π-Conjugation Enables Ultra-High Rate Capabilities and Cycling Stabilities in Phenothiazine Copolymers as Cathode-Active Battery Materials
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Molecular origin of efficient hole transfer from non-fullerene acceptors: insights from first-principles calculations

Benatto, Leandro; Marchiori, Cleber; Araujo, Carlos Moyses; Koehler, Marlus

Ingår i Journal of Materials Chemistry C, s. 12180-12193, 2019

• DOI för Molecular origin of efficient hole transfer from non-fullerene acceptors: insights from first-principles calculations

Tailoring the Electron-Rich Moiety in Benzothiadiazole-Based Polymers for an Efficient Photocatalytic Hydrogen Evolution Reaction

Damas, Giane; Marchiori, Cleber; Araujo, Carlos Moyses

Ingår i The Journal of Physical Chemistry C, s. 25531-25542, 2019

• DOI för Tailoring the Electron-Rich Moiety in Benzothiadiazole-Based Polymers for an Efficient Photocatalytic Hydrogen Evolution Reaction

Initial Steps in PEO Decomposition on a Li Metal Electrode

Mirsakiyeva, Amina; Ebadi, Mahsa; Araujo, Carlos Moyses; Brandell, Daniel et al.

Ingår i The Journal of Physical Chemistry C, s. 22851-22857, 2019

• DOI för Initial Steps in PEO Decomposition on a Li Metal Electrode

Unveiling the Interfacial Effects for Enhanced Hydrogen Evolution Reaction on MoS2/WTe2 Hybrid Structures

Zhou, Yu; Pondick, Joshua; Silva, Jose Luis; Woods, John M. et al.

Ingår i Small, 2019

• DOI för Unveiling the Interfacial Effects for Enhanced Hydrogen Evolution Reaction on MoS2/WTe2 Hybrid Structures

On the Mechanism of Carbon Dioxide Reduction on Sn-Based Electrodes: Insights into the Role of Oxide Surfaces

Damas, Giane B.; Miranda, Caetano; Sgarbi, Ricardo; Portela, James et al.

Ingår i Catalysts, 2019

• DOI för On the Mechanism of Carbon Dioxide Reduction on Sn-Based Electrodes: Insights into the Role of Oxide Surfaces
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Predicting Structure and Electrochemistry of Dilithium Thiophene-2,5-Dicarboxylate Electrodes by Density Functional Theory and Evolutionary Algorithms

Marchiori, Cleber F.N.; Brandell, Daniel; Araujo, Carlos Moyses

Ingår i The Journal of Physical Chemistry C, s. 4691-4700, 2019

• DOI för Predicting Structure and Electrochemistry of Dilithium Thiophene-2,5-Dicarboxylate Electrodes by Density Functional Theory and Evolutionary Algorithms

Revealing the Contribution of Individual Factors to Hydrogen Evolution Reaction Catalytic Activity

Zhou, Yu; Silva, Jose Luis; Woods, John M.; Pondick, Joshua V. et al.

Ingår i Advanced Materials, 2018

• DOI för Revealing the Contribution of Individual Factors to Hydrogen Evolution Reaction Catalytic Activity

On the Design of Donor Acceptor Conjugated Polymers for Photocatalytic Hydrogen Evolution Reaction: First-Principles Theory-Based Assessment

Damas, Giane; Marchiori, Cleber F. N.; Araujo, Carlos Moyses

Ingår i The Journal of Physical Chemistry C, s. 26876-26888, 2018

• DOI för On the Design of Donor Acceptor Conjugated Polymers for Photocatalytic Hydrogen Evolution Reaction: First-Principles Theory-Based Assessment

Spectroscopic Fingerprints of Intermolecular H-Bonding Interactions in Carbon Nitride Model Compounds

Lanzilotto, Valeria; Silva, Jose Luis; Zhang, Teng; Stredansky, Matus et al.

Ingår i Chemistry - A European Journal, s. 14198-14206, 2018

• DOI för Spectroscopic Fingerprints of Intermolecular H-Bonding Interactions in Carbon Nitride Model Compounds

The electronic and optical properties of the sulvanite compounds: a many-body perturbation and time-dependent density functional theory study

Espinosa-Garcia, W. F.; Perez-Walton, S.; Osorio-Guillen, J. M.; Araujo, Carlos Moyses

Ingår i Journal of Physics, 2018

• DOI för The electronic and optical properties of the sulvanite compounds: a many-body perturbation and time-dependent density functional theory study

Dimension-dependent band alignment and excitonic effects in graphitic carbon nitride: a many-body perturbation and time-dependent density functional theory study

Espinosa-Garcia, W. F.; Osorio-Guillen, J. M.; Araujo, Carlos Moyses

Ingår i RSC Advances, s. 44997-45002, 2017

• DOI för Dimension-dependent band alignment and excitonic effects in graphitic carbon nitride: a many-body perturbation and time-dependent density functional theory study
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Surface gradients in cemented carbides from first-principles-based multiscale modeling: Atomic diffusion in liquid Co

Walbruhl, Martin; Blomqvist, Andreas; Korzhavyi, Pavel A.; Araujo, Carlos Moyses

Ingår i International journal of refractory metals & hard materials, s. 174-179, 2017

• DOI för Surface gradients in cemented carbides from first-principles-based multiscale modeling: Atomic diffusion in liquid Co

Disentangling the intricate atomic short-range order and electronic properties in amorphous transition metal oxides

Triana, Carlos A.; Araujo, Carlos Moyses; Ahuja, Rajeev; Niklasson, Gunnar A. et al.

Ingår i Scientific Reports, 2017

• DOI för Disentangling the intricate atomic short-range order and electronic properties in amorphous transition metal oxides
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Assessing Electrochemical Properties of Polypyridine and Polythiophene for Prospective Application in Sustainable Organic Batteries

Araujo, Rafael B.; Banerjee, Amitava; Panigrahi, Puspamitra; Yang, Li et al.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 3307-3314, 2017

• DOI för Assessing Electrochemical Properties of Polypyridine and Polythiophene for Prospective Application in Sustainable Organic Batteries

Density Functional Theory Modeling the Interfacial Chemistry of the LiNO3 Additive for Lithium-Sulfur Batteries by Means of Simulated Photoelectron Spectroscopy

Ebadi, Mahsa; Lacey, Matthew; Brandell, Daniel; Araujo, Carlos Moyses

Ingår i The Journal of Physical Chemistry C, s. 23324-23332, 2017

• DOI för Density Functional Theory Modeling the Interfacial Chemistry of the LiNO3 Additive for Lithium-Sulfur Batteries by Means of Simulated Photoelectron Spectroscopy

An experimental and theoretical study of an efficient polymer nano-photocatalyst for hydrogen evolution

Pati, Palas Baran; Damas, Giane; Tian, Lei; Fernandes, Daniel L. A. et al.

Ingår i Energy & Environmental Science, s. 1372-1376, 2017

• DOI för An experimental and theoretical study of an efficient polymer nano-photocatalyst for hydrogen evolution
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Modelling the Polymer Electrolyte/Li-Metal Interface by Molecular Dynamics simulations

Ebadi, Mahsa; Costa, Luciano T.; Araujo, C. Moyses; Brandell, Daniel

Ingår i Electrochimica Acta, s. 43-51, 2017

• DOI för Modelling the Polymer Electrolyte/Li-Metal Interface by Molecular Dynamics simulations

Designing strategies to tune reduction potential of organic molecules for sustainable high capacity batteries application

Araujo, Rafael B.; Banerjee, Amitava; Panigrahi, Puspamitra; Yang, Li et al.

Ingår i Journal of Materials Chemistry A, s. 4430-4454, 2017

• DOI för Designing strategies to tune reduction potential of organic molecules for sustainable high capacity batteries application

Effects of the large distribution of CdS quantum dot sizes on the charge transfer interactions into TiO2 nanotubes for photocatalytic hydrogen generation

Gonzalez-Moya, Johan R.; Garcia-Basabe, Yunier; Rocco, Maria Luiza M.; Pereira, Marcelo B. et al.

Ingår i Nanotechnology, 2016

• DOI för Effects of the large distribution of CdS quantum dot sizes on the charge transfer interactions into TiO2 nanotubes for photocatalytic hydrogen generation

Superlithiation of Organic Electrode Materials: The Case of Dilithium Benzenedipropiolate

Renault, Stéven; Oltean, Viorica Alina; Araujo, C. Moyses; Grigoriev, Anton et al.

Ingår i Chemistry of Materials, s. 1920-1926, 2016

• DOI för Superlithiation of Organic Electrode Materials: The Case of Dilithium Benzenedipropiolate

Electrolyte decomposition on Li-metal surfaces from first-principles theory

Ebadi, Mahsa; Brandell, Daniel; Araujo, Carlos Moyses

Ingår i Journal of Chemical Physics, 2016

• DOI för Electrolyte decomposition on Li-metal surfaces from first-principles theory

Electronic transitions induced by short-range structural order in amorphous TiO2

Triana, Carlos; Araujo, Carlos Moyses; Ahuja, Rajeev; Niklasson, Gunnar A. et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2016

• DOI för Electronic transitions induced by short-range structural order in amorphous TiO2

Assessing photocatalytic power of g-C3N4 for solar fuel production: A first-principles study involving quasi-particle theory and dispersive forces

Osorio-Guillen, J. M.; Espinosa-Garcia, W. F.; Araujo, C. Moyses

Ingår i Journal of Chemical Physics, 2015

• DOI för Assessing photocatalytic power of g-C3N4 for solar fuel production: A first-principles study involving quasi-particle theory and dispersive forces

Soft X-ray Spectroscopic Properties of Ruthenium Complex Catalyst under CO2 Electrochemical Reduction Conditions: A First-Principles Study

Sanchez-de-Armas, Rocio; Brena, Barbara; Rivalta, Ivan; Araujo, Carlos Moyses Graca

Ingår i The Journal of Physical Chemistry C, s. 22899-22907, 2015

• DOI för Soft X-ray Spectroscopic Properties of Ruthenium Complex Catalyst under CO2 Electrochemical Reduction Conditions: A First-Principles Study

Optical and electronic properties of nanosized BiTaO4 and BiNbO4 photocatalysts: Experiment and theory

Wang, Baochang; Nisar, Jawad; Almeida, Cristiane Gomes; Santos Mascarenhas, Artur Jose et al.

Ingår i Physica Status Solidi (B), s. 1034-1039, 2014

• DOI för Optical and electronic properties of nanosized BiTaO4 and BiNbO4 photocatalysts: Experiment and theory

Disorder-induced Room Temperature Ferromagnetism in Glassy Chromites

Araujo, Carlos Moyses; Nagar, Sandeep; Ramzan, Muhammad; Shukla, R. et al.

Ingår i Scientific Reports, s. 4686, 2014

• DOI för Disorder-induced Room Temperature Ferromagnetism in Glassy Chromites

A Comparison Between Hybrid Functional, GW Approach and the Bethe Salpether Equation: Optical Properties of High Pressure Phases of TiO2

Wang, Baochang; Arhammar, Cecilia; Jiang, Xue; Araujo, Carlos Moyses Graca et al.

Ingår i Science of Advanced Materials, s. 1170-1178, 2014

• DOI för A Comparison Between Hybrid Functional, GW Approach and the Bethe Salpether Equation: Optical Properties of High Pressure Phases of TiO2

Photocatalytic hydrogen production with visible light over Mo and Cr-doped BiNb(Ta)O-4

Almeida, Cristiane G.; Araujo, Rafael B.; Yoshimura, Rafael G.; Mascarenhas, Artur J. S. et al.

Ingår i International journal of hydrogen energy, s. 1220-1227, 2014

• DOI för Photocatalytic hydrogen production with visible light over Mo and Cr-doped BiNb(Ta)O-4

Identifying Key Properties of Electrolytes for Light-Emitting Electrochemical Cells

Tang, Shi; Mindemark, Jonas; Araujo, Carlos Moyses Graca; Brandell, Daniel et al.

Ingår i Chemistry of Materials, s. 5083-5088, 2014

• DOI för Identifying Key Properties of Electrolytes for Light-Emitting Electrochemical Cells

Crafting ferromagnetism in Mn-doped MgO surfaces with p-type defects

Panigrahi, Puspamitra; Araujo, Carlos Moyses Graca; Hussain, Tanveer; Ahuja, Rajeev

Ingår i Science and Technology of Advanced Materials, 2014

• DOI för Crafting ferromagnetism in Mn-doped MgO surfaces with p-type defects

Hole induced Jahn Teller distortion ensuing ferromagnetism in Mn-MgO: bulk, surface and one dimensional structures

Panigrahi, Puspamitra; Hussain, Tanveer; Araujo, Carlos Moyses Graca; Ahuja, Rajeev

Ingår i Journal of Physics, s. 265801, 2014

• DOI för Hole induced Jahn Teller distortion ensuing ferromagnetism in Mn-MgO: bulk, surface and one dimensional structures

Single-layer MoS2 as an efficient photocatalyst

Li, Yunguo; Li, Yan-Ling; Araujo, Carlos Moyses; Luo, Wei et al.

Ingår i Catalysis Science & Technology, s. 2214-2220, 2013

• DOI för Single-layer MoS2 as an efficient photocatalyst

Study of electronic and optical properties of BiTaO₄ for photocatalysis

Nisar, Jawad; Silva, Luciana Almeida; Almeida, Cristiane Gomes; Mascarenhas, Artur José Santos et al.

Ingår i Physica Status Solidi (C), s. 1593-1596, 2012

• DOI för Study of electronic and optical properties of BiTaO₄ for photocatalysis

Structural characterization of amorphous YCrO₃ from first principles

Lizarraga, Raquel; Ramzan, Muhammad; Araujo, Carlos Moyses; Blomqvist, Andreas et al.

Ingår i Europhysics letters, s. 57010, 2012

• DOI för Structural characterization of amorphous YCrO₃ from first principles

Excellent Catalytic Effects of Graphene Nanofibers on Hydrogen Release of Sodium alanate

Qian, Zhao; Hudson, M. Sterlin Leo; Raghubanshi, Himanshu; Scheicher, Ralph H. et al.

Ingår i The Journal of Physical Chemistry C, s. 10861-10866, 2012

• DOI för Excellent Catalytic Effects of Graphene Nanofibers on Hydrogen Release of Sodium alanate

Semimetallic dense hydrogen above 260 GPa

Lebègue, Sébastien; Araujo, Carlos Moyses; Kim, Duck Young; Ramzan, Muhammad et al.

Ingår i Proceedings of the National Academy of Sciences of the United States of America, s. 9766-9769, 2012

• DOI för Semimetallic dense hydrogen above 260 GPa

Structural characterization of amorphous YCrO₃from first principles

Lizarraga, Raquel; Ramzan, Muhammad; Araujo, Carlos Moyses; Blomqvist, Andreas et al.

Ingår i EPL, s. 57010, 2012

• DOI för Structural characterization of amorphous YCrO₃from first principles

Li-Na ternary amidoborane for hydrogen storage: experimental and first-principles study

Li, Wen; Miao, Ling; Scheicher, Ralph H.; Xiong, Zhitao et al.

Ingår i Dalton Transactions, s. 4754-4764, 2012

• DOI för Li-Na ternary amidoborane for hydrogen storage: experimental and first-principles study

C-60-mediated hydrogen desorption in Li-N-H systems

Qian, Zhao; Li, Sa; Pathak, Biswarup; Araujo, Carlos Moyses Graca et al.

Ingår i Nanotechnology, s. 485406, 2012

• DOI för C-60-mediated hydrogen desorption in Li-N-H systems

Semimetallic dense hydrogen above 260 GPa

Lebegue, Sebastien; Araujo, Carlos Moyses; Kim, Duck Young; Ramzan, Muhammad et al.

Ingår i Proceedings of the National Academy of Sciences of the United States of America, s. 9766-9769, 2012

• DOI för Semimetallic dense hydrogen above 260 GPa

Band gap engineering by anion doping in the photocatalyst BiTaO4: First principle calculations

Nisar, Jawad; Wang, Baochang; Araujo, Carlos Moyses; da Silva, Antonio Ferreira et al.

Ingår i International journal of hydrogen energy, s. 3014-3018, 2012

• DOI för Band gap engineering by anion doping in the photocatalyst BiTaO4: First principle calculations

Water adsorption on ZnO(10(1)over-bar0): The role of intrinsic defects

Kaewmaraya, Thanayut; Pathak, Biswarup; Araujo, Carlos M; Rosa, A. L. et al.

Ingår i Europhysics letters, s. 17014, 2012

• DOI för Water adsorption on ZnO(10(1)over-bar0): The role of intrinsic defects

Theoretical study of C₆₀ as catalyst for dehydrogenation in LiBH₄

Scheicher, Ralph H.; Li, Sa; Araujo, C Moyses; Blomqvist, Andreas et al.

Ingår i Nanotechnology, 2011

• DOI för Theoretical study of C₆₀ as catalyst for dehydrogenation in LiBH₄

Water Interaction with native defects on rutile TiO2 nanowire: Ab initio calculations

Nisar, Jawad; Araujo, Carlos Moyses; Ahuja, Rajeev

Ingår i Applied Physics Letters, 2011

• DOI för Water Interaction with native defects on rutile TiO2 nanowire: Ab initio calculations

Ab initio study of lithium-doped graphane for hydrogen storage

Hussain, Tanveer; Pathak, Biswarup; Maark, Tuhina Adit; Araujo, Carlos Moyses et al.

Ingår i Europhysics letters, s. 27013, 2011

• DOI för Ab initio study of lithium-doped graphane for hydrogen storage

Understanding from First-Principles Why LiNH₂BH₃ · NH₃BH₃ Shows Improved Dehydrogenation over LiNH₂BH₃ and NH₃BH₃

Li, Wen; Scheicher, Ralph H.; Araujo, C. Moyses; Wu, Guotao et al.

Ingår i The Journal of Physical Chemistry C, s. 19089-19095, 2010

• DOI för Understanding from First-Principles Why LiNH₂BH₃ · NH₃BH₃ Shows Improved Dehydrogenation over LiNH₂BH₃ and NH₃BH₃

Tuning magnetic properties of In2O3 by control of intrinsic defects

Huang, L. M.; Århammar, Cecilia; Araújo, C. Moysés; Silvearv, Fredrik et al.

Ingår i Europhysics letters, s. 47005, 2010

• DOI för Tuning magnetic properties of In2O3 by control of intrinsic defects

Dehydrogenation associated with Ti catalyst in sodium alanate

Li, Sa; Ahuja, Rajeev; Araújo, C. Moysés; Johansson, Börje et al.

Ingår i Journal of Physics and Chemistry of Solids, s. 1073-1076, 2010

• DOI för Dehydrogenation associated with Ti catalyst in sodium alanate

Potassium-modified Mg(NH2)2/2 LiH system for hydrogen storage

Wang, Jianhui; Liu, Tao; Wu, Guotao; Li, Wen et al.

Ingår i Angewandte Chemie International Edition, s. 5828-5832, 2009

• DOI för Potassium-modified Mg(NH2)2/2 LiH system for hydrogen storage

Carbon nanomaterials as catalysts for hydrogen uptake and release in NaAlH4

Berseth, Polly A; Harter, Andrew G; Zidan, Ragaiy; Blomqvist, Andreas et al.

Ingår i Nano letters (Print), s. 1501-1505, 2009

• DOI för Carbon nanomaterials as catalysts for hydrogen uptake and release in NaAlH4

Vacancy-mediated hydrogen desorption in NaAlH₄

Araujo, Moyses; Li, Sa; Ahuja, Rajeev; Jena, Puru

Ingår i Physical Review B, 2005

• DOI för Vacancy-mediated hydrogen desorption in NaAlH₄

Pressure-induced structural phase transition in NaBH4

Araujo, C. Moyses; Ahuja, Rajeev; Talyzin, A. V.; Sundqvist, B.

Ingår i Physical Review B, 2005

• DOI för Pressure-induced structural phase transition in NaBH4

Role of titanium in hydrogen desorption in crystalline sodium alanate

Araujo, Carlos Moyses; Ahuja, Rajeev; Osorio Guillén, Jorge Mario; Jena, Puru

Ingår i Applied Physics Letters, 2005

• DOI för Role of titanium in hydrogen desorption in crystalline sodium alanate

Electronic and optical properties of, α, γ, and β phases of MgH₂: a first-principle GW investigation

Araujo, Carlos Moyses; Lebègue, Sebastien; Eriksson, Olle; Arnaud, B. et al.

Ingår i Journal of Applied Physics, 2005

• DOI för Electronic and optical properties of, α, γ, and β phases of MgH₂: a first-principle GW investigation

Electronic and optical properties of pressure induced phases of MgH2

Araujo, Carlos Moyses; Ahuja, Rajeev

Ingår i Journal of Alloys and Compounds, s. 220, 2005

Pressure-induced structural phase transition in NaBH4

Araujo, Carlos Moyses; Ahuja, Rajeev; Talyzin, A. V.; Sundqvist, B.

Ingår i Physical Review B, 2005

• DOI för Pressure-induced structural phase transition in NaBH4

Vacancy Mediated Hydrogen Desorption in NaAlH4

Araujo, Carlos Moyses; Li, Sa; Ahuja, Rajeev; Jena, Puru

Ingår i Physical Review B, s. 165101, 2005

• DOI för Vacancy Mediated Hydrogen Desorption in NaAlH4

Role of Titanium in Hydrogen Desorption in Crystalline Sodium Alanate

Araujo, Carlos Moyses; Ahuja, Rajeev; Osorio Guillén, J. M.; Jena, Puru

Ingår i Applied Physics Letters, s. 251913, 2005

• DOI för Role of Titanium in Hydrogen Desorption in Crystalline Sodium Alanate

Spectroscopic Fingerprints of Carbon Nitride Functional Groups Locked-up in Intermolecular H-bonding Interactions

Lanzilotto, Valeria; Silva, Jose Luis; Zhang, Teng; Stredansky, Matuš et al.

Ingår i Chemistry: A European Journal

Hydrated Electron Generation by Excitation of Localized Surface Plasmons in Copper Nanoparticles

Pavliuk, Mariia V.; Gutiérrez Álvarez, Sol; Hattori, Yocefu; Messing, Maria E. et al.

Ingår i Science Advances

Atomic-scale Modelling of Redox-active Organic Molecules and Polymers for Energy Applications

Carvalho, Rodrigo P.; Marchiori, Cleber F. N.; Araujo, C. Moyses; Brandell, Daniel

Ingår i Redox Polymers for Energy and Nanomedicine, s. 93-136, Royal Society of Chemistry, 2021

• DOI för Atomic-scale Modelling of Redox-active Organic Molecules and Polymers for Energy Applications

Modeling of Electronic Properties of Amorphous Oxides

Triana, Carlos A; Araujo, Carlos Moyses; Ahuja, Rajeev; Niklasson, Gunnar et al.

Ingår i Encyclopedia of Interfacial Chemistry, s. 319-331, Elsevier, 2018

• DOI för Modeling of Electronic Properties of Amorphous Oxides

Molecular volcano plots: thermodynamically sound but kinetically insufficient

Zaar, Felicia; Araujo, Moyses; Emanuelsson, Rikard; Olsson, Sandra K. et al.

2023

Carbon Dioxide  Reduction Mechanism on Ru-based Electrocatalysts: Insights from First-principles Theory

Damas, Giane; Ivashchenko, Dmitri; Rivalta, Ivan; Araujo, Carlos Moyses

• Ladda ner fulltext 1 (pdf) av Carbon Dioxide  Reduction Mechanism on Ru-based Electrocatalysts: Insights from First-principles Theory
• Ladda ner fulltext 2 (pdf) av Carbon Dioxide  Reduction Mechanism on Ru-based Electrocatalysts: Insights from First-principles Theory

An AI-kernel discovering redox-stable organic electrode materials for alkali-ion batteries

Pereira de Carvalho, Rodrigo; Brandell, Daniel; Araujo, Moyses

Ligand protonation and optimization of the hydrogen evolution reaction mechanism in tetraphenylporphyrins

Zaar, Felicia; Araujo, Moyses; Strömme, Maria; Sjödin, Martin