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

Journal of materials chemistry. A, Materials for energy and sustainability, 2019, Vol.7 (14), p.8394-8404

2019

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

Dalton transactions : an international journal of inorganic chemistry, 2023-08, Vol.52 (3), p.1348-1362

2023

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

Physical chemistry chemical physics : PCCP, 2024-02, Vol.26 (7), p.6216-6227

2024

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

Macromolecules, 2020-02, Vol.53 (3), p.764-774

2020

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

The Journal of chemical physics, 2016-11, Vol.145 (20), p.204701-204701

2016

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

Physical chemistry chemical physics : PCCP, 2023-09, Vol.25 (36), p.24475-24494

2023

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

Angewandte Chemie International Edition, 2023-11, Vol.62 (45), p.e202302888-e202302888

International ed. in English, 2023

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Small Organic Molecule Based on Benzothiadiazole for Electrocatalytic Hydrogen Production

Journal of the American Chemical Society, 2021-12, Vol.143 (50), p.21229-21233

2021

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

Journal of materials chemistry. C, Materials for optical and electronic devices, 2019, Vol.7 (39), p.1218-12193

2019

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

Chemistry : a European journal, 2018-09, Vol.24 (53), p.14198-14206

2018

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

ChemSusChem, 2020-05, Vol.13 (9), p.2402-2409

2020

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Functional Role of Pyridinium during Aqueous Electrochemical Reduction of CO2 on Pt(111)

The journal of physical chemistry letters, 2013-03, Vol.4 (5), p.745-748

2013

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Exploring Metastable Phases During Lithiation of Organic Battery Electrode Materials

ChemSusChem, 2022-06, Vol.15 (12), p.e202200354-n/a

2022

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

Physical chemistry chemical physics : PCCP, 2022-05, Vol.24 (17), p.1222-124

2022

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

Scientific reports, 2017-05, Vol.7 (1), p.2044-12, Article 2044

2017

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

The Journal of chemical physics, 2015-09, Vol.143 (9), p.094705-094705

2015

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

RSC advances, 2024-03, Vol.14 (13), p.9051-9061

2024

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

Nano-micro letters, 2022-12, Vol.14 (1), p.164-164, Article 164

2022

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Initial Steps in PEO Decomposition on a Li Metal Electrode

Journal of physical chemistry. C, 2019-09, Vol.123 (37), p.22851-22857

2019

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Unveiling the complex electronic structure of amorphous metal oxides

Proceedings of the National Academy of Sciences - PNAS, 2011-04, Vol.108 (16), p.6355-6360

2011

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

Advanced functional materials, 2019-11, Vol.29 (45), p.n/a

2019

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Tuning redox potentials of bis(imino)pyridine cobalt complexes: an experimental and theoretical study involving solvent and ligand effects

Dalton transactions : an international journal of inorganic chemistry, 2012-01, Vol.41 (12), p.3562-3573

2012

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

Energy & environmental science, 2017, Vol.10 (6), p.1372-1376

2017

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

Catalysts, 2019, Vol.9 (8), p.636

2019

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

The Journal of chemical physics, 2023-11, Vol.159 (20)

2023

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

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

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

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

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

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

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

Small Organic Molecule Based on Benzothiadiazole for Electrocatalytic Hydrogen Production

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

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

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

Functional Role of Pyridinium during Aqueous Electrochemical Reduction of CO2 on Pt(111)

Exploring Metastable Phases During Lithiation of Organic Battery Electrode Materials

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

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

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

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

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

Initial Steps in PEO Decomposition on a Li Metal Electrode

Unveiling the complex electronic structure of amorphous metal oxides

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

Tuning redox potentials of bis(imino)pyridine cobalt complexes: an experimental and theoretical study involving solvent and ligand effects

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

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

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

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