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Modelling realistic TiO2 nanospheres: A benchmark study of SCC-DFTB against hybrid DFT

The Journal of chemical physics, 2017-10, Vol.147 (16), p.164701-164701

2017

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An electrochemical thermal transistor

Nature communications, 2018-10, Vol.9 (1), p.4510-9, Article 4510

2018

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Water Multilayers on TiO2 (101) Anatase Surface: Assessment of a DFTB-Based Method

Journal of chemical theory and computation, 2017-08, Vol.13 (8), p.3862-3873

2017

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Water-Assisted Hole Trapping at the Highly Curved Surface of Nano-TiO2 Photocatalyst

Journal of the American Chemical Society, 2018-01, Vol.140 (4), p.1415-1422

2018

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Using Density Functional Theory to Model Realistic TiO2 Nanoparticles, Their Photoactivation and Interaction with Water

Catalysts, 2017-12, Vol.7 (12), p.357

2017

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Hierarchical thermoelectrics: crystal grain boundaries as scalable phonon scatterers

Nanoscale, 2016-02, Vol.8 (6), p.3729-3738

2016

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Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard⁻Jones Parameters for Water and to Study Solvation of TiO₂ Nanoparticles

Molecules (Basel, Switzerland), 2018-11, Vol.23 (11), p.2958

2018

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Publisher Correction: An electrochemical thermal transistor

Nature communications, 2019-09, Vol.10 (1), p.1-1, Article 4465

2019

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Novel metastable metallic and semiconducting germaniums

Scientific reports, 2013-03, Vol.3 (1), p.1466-1466, Article 1466

2013

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Theoretical investigation of the electronic structure and quantum transport in the graphene-C(111) diamond surface system

Journal of physics. Condensed matter, 2013-10, Vol.25 (43), p.435302-435302

2013

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Unraveling the Reactivity of Semiconducting Chiral Carbon Nanotubes through Finite-Length Models Based on Clar Sextet Theory

Journal of physical chemistry. C, 2009-01, Vol.113 (3), p.862-866

2009

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Impact of surface curvature, grafting density and solvent type on the PEGylation of titanium dioxide nanoparticles

Journal of colloid and interface science, 2019-11, Vol.555, p.519-531

2019

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PbTe/PbSe Thermoelectric Nanocomposites: The Impact of Length Modulations on Lowering Thermal Conductivity

Zeitschrift für anorganische und allgemeine Chemie (1950), 2022-08, Vol.648 (15), p.n/a

2022

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Correlation between atomistic morphology and electron transport properties in defect-free and defected graphene nanoribbons: An interpretation through Clar sextet theory

Carbon (New York), 2014-08, Vol.75, p.190-200

2014

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Proton Transfers at a Dopamine-Functionalized TiO2 Interface

Journal of physical chemistry. C, 2019-04, Vol.123 (13), p.7682-7695

2019

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Proton Transfers at a Dopamine-Functionalized TiO 2 Interface

Journal of physical chemistry. C, 2019-04, Vol.123 (13), p.7682-7695

2019

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Water at the Interface Between Defective Graphene and Cu or Pt (111) Surfaces

ACS applied materials & interfaces, 2017-09, Vol.9 (35), p.29932-29941

2017

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Ab Initio Investigation of Polyethylene Glycol Coating of TiO 2 Surfaces

Journal of physical chemistry. C, 2016-12, Vol.120 (51), p.29190-29201

2016

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Optimizing PEGylation of TiO2 Nanocrystals through a Combined Experimental and Computational Study

Chemistry of materials, 2019-09, Vol.31 (18), p.7531-7546

2019

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Curved TiO2 Nanoparticles in Water: Short (Chemical) and Long (Physical) Range Interfacial Effects

ACS applied materials & interfaces, 2018-09, Vol.10 (35), p.29943-29953

2018

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Unraveling Dynamical and Light Effects on Functionalized Titanium Dioxide Nanoparticles for Bioconjugation

Journal of physical chemistry. C, 2019-04, Vol.123 (15), p.10130-10144

2019

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Native surface oxide turns alloyed silicon membranes into nanophononic metamaterials with ultralow thermal conductivity

Physical review. B, 2017-05, Vol.95 (18), p.180301, Article 180301

2017

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Ab Initio Investigation of Polyethylene Glycol Coating of TiO2 Surfaces

Journal of physical chemistry. C, 2016-12, Vol.120 (51), p.29190-29201

2016

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Computational Electrochemistry of Water Oxidation on Metal‐Doped and Metal‐Supported Defective h‐BN

ChemSusChem, 2019-05, Vol.12 (9), p.1995-2007

2019

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π Magnetism of Carbon Monovacancy in Graphene by Hybrid Density Functional Calculations

Journal of physical chemistry. C, 2017-04, Vol.121 (15), p.8653-8661

2017

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Modelling realistic TiO2 nanospheres: A benchmark study of SCC-DFTB against hybrid DFT

An electrochemical thermal transistor

Water Multilayers on TiO2 (101) Anatase Surface: Assessment of a DFTB-Based Method

Water-Assisted Hole Trapping at the Highly Curved Surface of Nano-TiO2 Photocatalyst

Using Density Functional Theory to Model Realistic TiO2 Nanoparticles, Their Photoactivation and Interaction with Water

Hierarchical thermoelectrics: crystal grain boundaries as scalable phonon scatterers

Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard⁻Jones Parameters for Water and to Study Solvation of TiO₂ Nanoparticles

Publisher Correction: An electrochemical thermal transistor

Novel metastable metallic and semiconducting germaniums

Theoretical investigation of the electronic structure and quantum transport in the graphene-C(111) diamond surface system

Unraveling the Reactivity of Semiconducting Chiral Carbon Nanotubes through Finite-Length Models Based on Clar Sextet Theory

Impact of surface curvature, grafting density and solvent type on the PEGylation of titanium dioxide nanoparticles

PbTe/PbSe Thermoelectric Nanocomposites: The Impact of Length Modulations on Lowering Thermal Conductivity

Correlation between atomistic morphology and electron transport properties in defect-free and defected graphene nanoribbons: An interpretation through Clar sextet theory

Proton Transfers at a Dopamine-Functionalized TiO2 Interface

Proton Transfers at a Dopamine-Functionalized TiO 2 Interface

Water at the Interface Between Defective Graphene and Cu or Pt (111) Surfaces

Ab Initio Investigation of Polyethylene Glycol Coating of TiO 2 Surfaces

Optimizing PEGylation of TiO2 Nanocrystals through a Combined Experimental and Computational Study

Curved TiO2 Nanoparticles in Water: Short (Chemical) and Long (Physical) Range Interfacial Effects

Unraveling Dynamical and Light Effects on Functionalized Titanium Dioxide Nanoparticles for Bioconjugation

Native surface oxide turns alloyed silicon membranes into nanophononic metamaterials with ultralow thermal conductivity

Ab Initio Investigation of Polyethylene Glycol Coating of TiO2 Surfaces

Computational Electrochemistry of Water Oxidation on Metal‐Doped and Metal‐Supported Defective h‐BN

π Magnetism of Carbon Monovacancy in Graphene by Hybrid Density Functional Calculations

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