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An unconstrained approach to systematic structural and energetic screening of materials interfaces

Nature communications, 2022-10, Vol.13 (1), p.6236-10, Article 6236

2022

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Crystal properties without crystallinity? Influence of surface hydroxylation on the structure and properties of small TiO2 nanoparticles

Nanoscale, 2023-03, Vol.15 (10), p.4809-4820

2023

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Efficient nucleation of stardust silicates via heteromolecular homogeneous condensation

Monthly notices of the Royal Astronomical Society, 2012-03, Vol.420 (4), p.3344-3349

2012

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Kondo Effect in a Neutral and Stable All Organic Radical Single Molecule Break Junction

Nano letters, 2015-05, Vol.15 (5), p.3109-3114

2015

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Tuning Crystal Ordering, Electronic Structure, and Morphology in Organic Semiconductors: Tetrathiafulvalenes as a Model Case

Advanced functional materials, 2016-04, Vol.26 (14), p.2256-2275

2016

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Existence of multi-radical and closed-shell semiconducting states in post-graphene organic Dirac materials

Nature communications, 2017-12, Vol.8 (1), p.1957-9, Article 1957

2017

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Effect of Size and Structure on the Ground-State and Excited-State Electronic Structure of TiO2 Nanoparticles

Journal of chemical theory and computation, 2016-08, Vol.12 (8), p.3751-3763

2016

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Greatly facilitated oxygen vacancy formation in ceria nanocrystallites

Chemical communications (Cambridge, England), 2010-01, Vol.46 (32), p.5936-5938

2010

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Controlling pairing of π-conjugated electrons in 2D covalent organic radical frameworks via in-plane strain

Nature communications, 2021-03, Vol.12 (1), p.1705-1705, Article 1705

2021

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Electronic, Structural and Functional Versatility in Tetrathiafulvalene‐Lanthanide Metal–Organic Frameworks

Chemistry : a European journal, 2019-09, Vol.25 (54), p.12636-12643

2019

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Evidence for multi-polymorphic islands during epitaxial growth of ZnO on Ag(1 1 1)

Journal of physics. Condensed matter, 2016-06, Vol.28 (22), p.224007-224007

2016

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Stable Organic Radical for Enhancing Metal–Monolayer–Semiconductor Junction Performance

ACS applied materials & interfaces, 2023-01, Vol.15 (3), p.4635-4642

2023

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Computational Modelling of Nanoparticles

1, 2018

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Minimum conditions for accurate modeling of urea production via co-electrolysis

Communications chemistry, 2023-09, Vol.6 (1), p.196-10, Article 196

2023

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Operative Mechanism of Hole-Assisted Negative Charge Motion in Ground States of Radical-Anion Molecular Wires

Journal of the American Chemical Society, 2017-01, Vol.139 (2), p.686-692

2017

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Correlation between Crystal Structure and Mobility in Organic Field-Effect Transistors Based on Single Crystals of Tetrathiafulvalene Derivatives

Journal of the American Chemical Society, 2004-07, Vol.126 (27), p.8546-8553

2004

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Importance of Intermolecular Interactions in Assessing Hopping Mobilities in Organic Field Effect Transistors: Pentacene versus Dithiophene-tetrathiafulvalene

Journal of the American Chemical Society, 2004-06, Vol.126 (21), p.6544-6545

2004

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Hydroxylation of silica nanoclusters (SiO2)M(H2O)N, M = 4, 8, 16, 24: stability and structural trends

Physical chemistry chemical physics : PCCP, 2013-12, Vol.15 (47), p.20438-20443

2013

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Oxygen Vacancies in Oxide Nanoclusters: When Silica Is More Reducible Than Titania

Frontiers in chemistry, 2019, Vol.7, p.37-37

2019

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Understanding the nature and location of hydroxyl groups on hydrated titania nanoparticles

Nanoscale, 2021-04, Vol.13 (13), p.6577-6585

2021

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Size-Dependent Level Alignment between Rutile and Anatase TiO2 Nanoparticles: Implications for Photocatalysis

The journal of physical chemistry letters, 2017-11, Vol.8 (22), p.5593-5598

2017

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Nucleation of Small Silicon Carbide Dust Clusters in AGB Stars

The Astrophysical journal, 2017-05, Vol.840 (2), p.117

2017

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What Can Infrared Spectra Tell Us about the Crystallinity of Nanosized Interstellar Silicate Dust Grains?

ACS earth and space chemistry, 2019-10, Vol.3 (10), p.2323-2338

2019

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When Anatase Nanoparticles Become Bulklike: Properties of Realistic TiO2 Nanoparticles in the 1–6 nm Size Range from All Electron Relativistic Density Functional Theory Based Calculations

Journal of chemical theory and computation, 2017-04, Vol.13 (4), p.1785-1793

2017

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A machine learning potential for simulating infrared spectra of nanosilicate clusters

The Journal of chemical physics, 2023-06, Vol.158 (22)

2023

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An unconstrained approach to systematic structural and energetic screening of materials interfaces

Crystal properties without crystallinity? Influence of surface hydroxylation on the structure and properties of small TiO2 nanoparticles

Efficient nucleation of stardust silicates via heteromolecular homogeneous condensation

Kondo Effect in a Neutral and Stable All Organic Radical Single Molecule Break Junction

Tuning Crystal Ordering, Electronic Structure, and Morphology in Organic Semiconductors: Tetrathiafulvalenes as a Model Case

Existence of multi-radical and closed-shell semiconducting states in post-graphene organic Dirac materials

Effect of Size and Structure on the Ground-State and Excited-State Electronic Structure of TiO2 Nanoparticles

Greatly facilitated oxygen vacancy formation in ceria nanocrystallites

Controlling pairing of π-conjugated electrons in 2D covalent organic radical frameworks via in-plane strain

Electronic, Structural and Functional Versatility in Tetrathiafulvalene‐Lanthanide Metal–Organic Frameworks

Evidence for multi-polymorphic islands during epitaxial growth of ZnO on Ag(1 1 1)

Stable Organic Radical for Enhancing Metal–Monolayer–Semiconductor Junction Performance

Computational Modelling of Nanoparticles

Minimum conditions for accurate modeling of urea production via co-electrolysis

Operative Mechanism of Hole-Assisted Negative Charge Motion in Ground States of Radical-Anion Molecular Wires

Correlation between Crystal Structure and Mobility in Organic Field-Effect Transistors Based on Single Crystals of Tetrathiafulvalene Derivatives

Importance of Intermolecular Interactions in Assessing Hopping Mobilities in Organic Field Effect Transistors: Pentacene versus Dithiophene-tetrathiafulvalene

Hydroxylation of silica nanoclusters (SiO2)M(H2O)N, M = 4, 8, 16, 24: stability and structural trends

Oxygen Vacancies in Oxide Nanoclusters: When Silica Is More Reducible Than Titania

Understanding the nature and location of hydroxyl groups on hydrated titania nanoparticles

Size-Dependent Level Alignment between Rutile and Anatase TiO2 Nanoparticles: Implications for Photocatalysis

Nucleation of Small Silicon Carbide Dust Clusters in AGB Stars

What Can Infrared Spectra Tell Us about the Crystallinity of Nanosized Interstellar Silicate Dust Grains?

When Anatase Nanoparticles Become Bulklike: Properties of Realistic TiO2 Nanoparticles in the 1–6 nm Size Range from All Electron Relativistic Density Functional Theory Based Calculations

A machine learning potential for simulating infrared spectra of nanosilicate clusters

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