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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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First-principles investigation of hydrogen trapping and diffusion at grain boundaries in nickel

Acta materialia, 2015-10, Vol.98, p.306-312

2015

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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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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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Selection of thermal, spectroscopic, spectrometric, and chromatographic methods for characterizing historical celluloid

Journal of applied polymer science, 2021-06, Vol.138 (21), p.n/a

2021

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Compositional optimization of hard-magnetic phases with machine-learning models

Acta materialia, 2018-07, Vol.153, p.53-61

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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Multiferroic Grain Boundaries in Oxygen-Deficient Ferroelectric Lead Titanate

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

2015

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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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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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Manipulation of matter by electric and magnetic fields: Toward novel synthesis and processing routes of inorganic materials

Materials today (Kidlington, England), 2018-06, Vol.21 (5), p.527-536

2018

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Electrochemical stability of silica-templated polyaniline-derived mesoporous N-doped carbons for the design of Pt-based oxygen reduction reaction catalysts

Carbon (New York), 2019-05, Vol.146, p.44-59

2019

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Density-functional theory study of stability and subgap states of crystalline and amorphous Zn–Sn–O

Thin solid films, 2014-03, Vol.555, p.81-86

2014

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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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Screening of rare-earth-lean intermetallic 1-11 and 1-11-X compounds of YNi9In2-type for hard-magnetic applications

Scripta materialia, 2018-09, Vol.154, p.295-299

2018

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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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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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Theoretical investigation of {1 1 0} generalized stacking faults and their relation to dislocation behavior in perovskite oxides

Acta materialia, 2010-10, Vol.58 (18), p.6072-6079

2010

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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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Atomistic simulation study of 〈1 1 0〉 dislocations in strontium titanate

Acta materialia, 2012, Vol.60 (1), p.329-338

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

First-principles investigation of hydrogen trapping and diffusion at grain boundaries in nickel

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

Thin water films and particle morphology evolution in nanocrystalline MgO

Selection of thermal, spectroscopic, spectrometric, and chromatographic methods for characterizing historical celluloid

Compositional optimization of hard-magnetic phases with machine-learning models

Localized Phonon Densities of States at Grain Boundaries in Silicon

Multiferroic Grain Boundaries in Oxygen-Deficient Ferroelectric Lead Titanate

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

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

Manipulation of matter by electric and magnetic fields: Toward novel synthesis and processing routes of inorganic materials

Electrochemical stability of silica-templated polyaniline-derived mesoporous N-doped carbons for the design of Pt-based oxygen reduction reaction catalysts

Density-functional theory study of stability and subgap states of crystalline and amorphous Zn–Sn–O

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

Screening of rare-earth-lean intermetallic 1-11 and 1-11-X compounds of YNi9In2-type for hard-magnetic applications

Electrostatic treatment of charged interfaces in classical atomistic simulations

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

Theoretical investigation of {1 1 0} generalized stacking faults and their relation to dislocation behavior in perovskite oxides

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

Atomistic simulation study of 〈1 1 0〉 dislocations in strontium titanate

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