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Electronic Bulk and Surface Properties of Titanium Dioxide Studied by DFT-1/2

Langmuir, 2023-10, Vol.39 (42), p.14922-14934

2023

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Efficient Modeling Workflow for Accurate Electronic Structures of Hybrid Perovskites

Journal of physical chemistry. C, 2021-09, Vol.125 (34), p.18597-18603

2021

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In Situ Measurement of Electrosorption-Induced Deformation Reveals the Importance of Micropores in Hierarchical Carbons

ACS applied materials & interfaces, 2017-07, Vol.9 (28), p.23319-23324

2017

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Screening for sustainable and lead-free perovskite halide absorbers – A database collecting insight from electronic-structure calculations

Materials & design, 2023-10, Vol.234, p.112324, Article 112324

2023

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Atomic-Resolution Mapping of Localized Phonon Modes at Grain Boundaries

Nano letters, 2023-07, Vol.23 (13), p.5975-5980

2023

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Defects and Phase Formation in Non-Stoichiometric LaFeO3: a Combined Theoretical and Experimental Study

Chemistry of materials, 2021-12, Vol.33 (24), p.9473-9485

2021

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Timing phase noise reduction of modelocked quantum-dot lasers by time-delayed optoelectronic feedback

Electronics letters, 2013-04, Vol.49 (8), p.557-559

2013

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Polyformamidine‐Derived Non‐Noble Metal Electrocatalysts for Efficient Oxygen Reduction Reaction

Advanced functional materials, 2018-05, Vol.28 (22), p.n/a

2018

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Thin water films and particle morphology evolution in nanocrystalline MgO

Journal of the American Ceramic Society, 2018-11, Vol.101 (11), p.4994-5003

2018

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Localized Phonon Densities of States at Grain Boundaries in Silicon

Microscopy and microanalysis, 2022-06, Vol.28 (3), p.672-679

2022

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Formation Energy Profiles of Oxygen Vacancies at Grain Boundaries in Perovskite‐Type Electroceramics

Advanced engineering materials, 2023-09, Vol.25 (18)

2023

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Electronic structure and total energy of interstitial hydrogen in iron: Tight-binding models

Physical review. B, Condensed matter and materials physics, 2010-12, Vol.82 (23), Article 235125

2010

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Multiferroic Grain Boundaries in Oxygen-Deficient Ferroelectric Lead Titanate

Nano letters, 2015-01, Vol.15 (1), p.27-33

2015

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Ultra‐Thin Protective Coatings for Sustained Photoelectrochemical Water Oxidation with Mo:BiVO4

Advanced functional materials, 2021-11, Vol.31 (45), p.n/a

2021

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Measurements of the linewidth enhancement factor of mid-infrared quantum cascade lasers by different optical feedback techniques

AIP advances, 2016-01, Vol.6 (1), p.015212-015212-7

2016

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First-principles investigation of quantum mechanical effects on the diffusion of hydrogen in iron and nickel

Physical review. B, Condensed matter and materials physics, 2015-12, Vol.92 (22), Article 224301

2015

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First-principles calculation of electroacoustic properties of wurtzite (Al,Sc)N

Physical review. B, 2021-03, Vol.103 (11), p.1, Article 115204

2021

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Electrostatic treatment of charged interfaces in classical atomistic simulations

Modelling and simulation in materials science and engineering, 2022-07, Vol.30 (5), p.55004

2022

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Generic origin of subgap states in transparent amorphous semiconductor oxides illustrated for the cases of In-Zn-O and In-Sn-O

Physica status solidi. A, Applications and materials science, 2015-07, Vol.212 (7), p.1476-1481

2015

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First-principles density functional study of dopant elements at grain boundaries in ZnO

Physical review. B, Condensed matter and materials physics, 2010-02, Vol.81 (8), Article 085324

2010

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Density functional theory study of stoichiometric and nonstoichiometric ZnO grain boundaries

Physical review. B, Condensed matter and materials physics, 2011-07, Vol.84 (4), Article 045305

2011

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Interstitial iron impurities at cores of dissociated dislocations in silicon

Physical review. B, Condensed matter and materials physics, 2015-11, Vol.92 (19), Article 195308

2015

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Ghost Spectroscopy with Classical Correlated Amplified Spontaneous Emission Photons Emitted by An Erbium-Doped Fiber Amplifier

Applied sciences, 2018-10, Vol.8 (10), p.1896

2018

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First-principles investigation of hydrogen interaction with TiC precipitates in α -Fe

Physical review. B, 2016-05, Vol.93 (18), Article 184108

2016

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Absence of charge order in the dimerized κ -phase BEDT-TTF salts

Physical review. B, Condensed matter and materials physics, 2012-12, Vol.86 (24), Article 245103

2012

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Electronic Bulk and Surface Properties of Titanium Dioxide Studied by DFT-1/2

Efficient Modeling Workflow for Accurate Electronic Structures of Hybrid Perovskites

In Situ Measurement of Electrosorption-Induced Deformation Reveals the Importance of Micropores in Hierarchical Carbons

Screening for sustainable and lead-free perovskite halide absorbers – A database collecting insight from electronic-structure calculations

Atomic-Resolution Mapping of Localized Phonon Modes at Grain Boundaries

Defects and Phase Formation in Non-Stoichiometric LaFeO3: a Combined Theoretical and Experimental Study

Timing phase noise reduction of modelocked quantum-dot lasers by time-delayed optoelectronic feedback

Polyformamidine‐Derived Non‐Noble Metal Electrocatalysts for Efficient Oxygen Reduction Reaction

Thin water films and particle morphology evolution in nanocrystalline MgO

Localized Phonon Densities of States at Grain Boundaries in Silicon

Formation Energy Profiles of Oxygen Vacancies at Grain Boundaries in Perovskite‐Type Electroceramics

Electronic structure and total energy of interstitial hydrogen in iron: Tight-binding models

Multiferroic Grain Boundaries in Oxygen-Deficient Ferroelectric Lead Titanate

Ultra‐Thin Protective Coatings for Sustained Photoelectrochemical Water Oxidation with Mo:BiVO4

Measurements of the linewidth enhancement factor of mid-infrared quantum cascade lasers by different optical feedback techniques

First-principles investigation of quantum mechanical effects on the diffusion of hydrogen in iron and nickel

First-principles calculation of electroacoustic properties of wurtzite (Al,Sc)N

Electrostatic treatment of charged interfaces in classical atomistic simulations

Generic origin of subgap states in transparent amorphous semiconductor oxides illustrated for the cases of In-Zn-O and In-Sn-O

First-principles density functional study of dopant elements at grain boundaries in ZnO

Density functional theory study of stoichiometric and nonstoichiometric ZnO grain boundaries

Interstitial iron impurities at cores of dissociated dislocations in silicon

Ghost Spectroscopy with Classical Correlated Amplified Spontaneous Emission Photons Emitted by An Erbium-Doped Fiber Amplifier

First-principles investigation of hydrogen interaction with TiC precipitates in α -Fe

Absence of charge order in the dimerized κ -phase BEDT-TTF salts

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