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First-Principles Study of Na Intercalation and Diffusion Mechanisms at 2D MoS2/Graphene Interfaces

Journal of physical chemistry. C, 2021-02, Vol.125 (4), p.2276-2286

2021

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First‐principles insights on anion redox activity in NaxFe1/8Ni1/8Mn3/4O2: Toward efficient high‐energy cathodes for Na‐ion batteries

Journal of the American Ceramic Society, 2023-01, Vol.106 (1), p.109-119

2023

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New Insights on Singlet Oxygen Release from Li-Air Battery Cathode: Periodic DFT Versus CASPT2 Embedded Cluster Calculations

Journal of chemical theory and computation, 2023-08, Vol.19 (15), p.5210-5220

2023

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Unveiling the controversial mechanism of reversible Na storage in TiO2 nanotube arrays： Amorphous versus anatase TiO2

Nano research, 2017-08, Vol.10 (8), p.2891-2903

2017

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Interfacial electronic features in methyl-ammonium lead iodide and p-type oxide heterostructures: new insights for inverted perovskite solar cells

Physical chemistry chemical physics : PCCP, 2020-12, Vol.22 (48), p.2841-28413

2020

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P2-Type Na0.84Li0.1Ni0.27Mn0.63O2‑Layered Oxide Na-Ion Battery Cathode: Structural Insights and Electrochemical Compatibility with Room-Temperature Ionic Liquids

Chemistry of materials, 2024-07, Vol.36 (14), p.7046-7055

2024

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First-Principles Study of Lanthanum Strontium Manganite: Insights into Electronic Structure and Oxygen Vacancy Formation

Journal of physical chemistry. C, 2014-06, Vol.118 (25), p.13346-13356

2014

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An ab initio study of Cu-based delafossites as an alternative to nickel oxide in photocathodes: effects of Mg-doping and surface electronic features

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (20), p.14082-14089

2018

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Effect of Antisite Defects on the Formation of Oxygen Vacancies in Sr2FeMoO6: Implications for Ion and Electron Transport

Chemistry of materials, 2011-10, Vol.23 (20), p.4525-4536

2011

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First-Principles Design of New Electrodes for Proton-Conducting Solid-Oxide Electrochemical Cells: A‑Site Doped Sr2Fe1.5Mo0.5O6−δ Perovskite

Chemistry of materials, 2016-01, Vol.28 (2), p.490-500

2016

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Oxide ion transport in Sr2Fe1.5Mo0.5O6−δ, a mixed ion-electron conductor: new insights from first principles modeling

Physical chemistry chemical physics : PCCP, 2013-01, Vol.15 (17), p.625-6259

2013

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Doped graphene and Ag(1 1 1) hybrid material as fuel cell electrode: New insights on interfacial features and oxygen adsorption from dispersion-corrected density functional theory

Computational materials science, 2019-11, Vol.169, p.109141, Article 109141

2019

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Unveiling the Role of Surface Ir-Oxo Species in O2 Evolution at IrO2 Electrocatalysts via Embedded Cluster Multireference Calculations

Journal of physical chemistry. C, 2024-05, Vol.128 (17), p.7343-7351

2024

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First-principles study of interfacial features and charge dynamics between spiro-MeOTAD and photoactive lead halide perovskites

Chemical communications (Cambridge, England), 2023-04, Vol.59 (34), p.555-558

2023

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Stability of melamine-exfoliated graphene in aqueous media: quantum-mechanical insights at the nanoscale

Physical chemistry chemical physics : PCCP, 2016-08, Vol.18 (32), p.22203-22209

2016

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d-Glucose Adsorption on the TiO2 Anatase (100) Surface: A Direct Comparison Between Cluster-Based and Periodic Approaches

Frontiers in chemistry, 2021-08, Vol.9

2021

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First-principles design of nanostructured electrode materials for Na-ion batteries: challenges and perspectives

Physical chemistry chemical physics : PCCP, 2023-07, Vol.25 (28), p.18623-18641

2023

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Structure and dynamics of Li1.24K0.76CO3 molten carbonate electrolyte from molecular simulations with explicit polarization

Physical chemistry chemical physics : PCCP, 2024-05, Vol.26 (19), p.14420-14429

2024

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Exotic hexagonal NaCl atom-thin layer on methylammonium lead iodide perovskite: new hints for perovskite solar cells from first-principles calculations

Physical chemistry chemical physics : PCCP, 2024-01, Vol.26 (3), p.162-167

2024

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Vinylene carbonate reactivity at lithium metal surface: first-principles insights into the early steps of SEI formation

Journal of materials chemistry. A, Materials for energy and sustainability, 2023-03, Vol.11 (11), p.566-5669

2023

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Na uptake at TiO2 anatase surfaces under electric field control: A first-principles study

Journal of materials research, 2022-10, Vol.37 (19), p.3216-3226

2022

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First-principles study of Na insertion at TiO2 anatase surfaces: new hints for Na-ion battery design

Nanoscale advances, 2020-07, Vol.2 (7), p.2745-2751

2020

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Structure and energy level alignment at the dye-electrode interface in p-type DSSCs: new hints on the role of anchoring modes from ab initio calculations

Physical chemistry chemical physics : PCCP, 2015-05, Vol.17 (18), p.12238-12246

2015

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K-doped Sr2Fe1.5Mo0.5O6- delta predicted as a bifunctional catalyst for air electrodes in proton-conducting solid oxide electrochemical cells

Journal of materials chemistry. A, Materials for energy and sustainability, 2017-06, Vol.5 (25), p.12735-12739

2017

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Breaking Symmetry Rules Enhance the Options for Stereoselective Propene Polymerization Catalysis

Macromolecules, 2020-04, Vol.53 (8), p.2959-2964

2020

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First-Principles Study of Na Intercalation and Diffusion Mechanisms at 2D MoS2/Graphene Interfaces

First‐principles insights on anion redox activity in NaxFe1/8Ni1/8Mn3/4O2: Toward efficient high‐energy cathodes for Na‐ion batteries

New Insights on Singlet Oxygen Release from Li-Air Battery Cathode: Periodic DFT Versus CASPT2 Embedded Cluster Calculations

Unveiling the controversial mechanism of reversible Na storage in TiO2 nanotube arrays： Amorphous versus anatase TiO2

Interfacial electronic features in methyl-ammonium lead iodide and p-type oxide heterostructures: new insights for inverted perovskite solar cells

P2-Type Na0.84Li0.1Ni0.27Mn0.63O2‑Layered Oxide Na-Ion Battery Cathode: Structural Insights and Electrochemical Compatibility with Room-Temperature Ionic Liquids

First-Principles Study of Lanthanum Strontium Manganite: Insights into Electronic Structure and Oxygen Vacancy Formation

An ab initio study of Cu-based delafossites as an alternative to nickel oxide in photocathodes: effects of Mg-doping and surface electronic features

Effect of Antisite Defects on the Formation of Oxygen Vacancies in Sr2FeMoO6: Implications for Ion and Electron Transport

First-Principles Design of New Electrodes for Proton-Conducting Solid-Oxide Electrochemical Cells: A‑Site Doped Sr2Fe1.5Mo0.5O6−δ Perovskite

Oxide ion transport in Sr2Fe1.5Mo0.5O6−δ, a mixed ion-electron conductor: new insights from first principles modeling

Doped graphene and Ag(1 1 1) hybrid material as fuel cell electrode: New insights on interfacial features and oxygen adsorption from dispersion-corrected density functional theory

Unveiling the Role of Surface Ir-Oxo Species in O2 Evolution at IrO2 Electrocatalysts via Embedded Cluster Multireference Calculations

First-principles study of interfacial features and charge dynamics between spiro-MeOTAD and photoactive lead halide perovskites

Stability of melamine-exfoliated graphene in aqueous media: quantum-mechanical insights at the nanoscale

d-Glucose Adsorption on the TiO2 Anatase (100) Surface: A Direct Comparison Between Cluster-Based and Periodic Approaches

First-principles design of nanostructured electrode materials for Na-ion batteries: challenges and perspectives

Structure and dynamics of Li1.24K0.76CO3 molten carbonate electrolyte from molecular simulations with explicit polarization

Exotic hexagonal NaCl atom-thin layer on methylammonium lead iodide perovskite: new hints for perovskite solar cells from first-principles calculations

Vinylene carbonate reactivity at lithium metal surface: first-principles insights into the early steps of SEI formation

Na uptake at TiO2 anatase surfaces under electric field control: A first-principles study

First-principles study of Na insertion at TiO2 anatase surfaces: new hints for Na-ion battery design

Structure and energy level alignment at the dye-electrode interface in p-type DSSCs: new hints on the role of anchoring modes from ab initio calculations

K-doped Sr2Fe1.5Mo0.5O6- delta predicted as a bifunctional catalyst for air electrodes in proton-conducting solid oxide electrochemical cells

Breaking Symmetry Rules Enhance the Options for Stereoselective Propene Polymerization Catalysis

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