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Advances in Density-Functional Calculations for Materials Modeling

Annual review of materials research, 2019-07, Vol.49 (1), p.1-30

2019

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The Impact of Dipolar Layers on the Electronic Properties of Organic/Inorganic Hybrid Interfaces

Advanced materials interfaces, 2019-07, Vol.6 (14), p.n/a

2019

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Understanding Chemical versus Electrostatic Shifts in X‑ray Photoelectron Spectra of Organic Self-Assembled Monolayers

Journal of physical chemistry. C, 2016-02, Vol.120 (6), p.3428-3437

2016

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Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE

ACS nano, 2015-05, Vol.9 (5), p.5391-5404

2015

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Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces

MRS bulletin, 2010-06, Vol.35 (6), p.435-442

2010

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Formation of Occupied and Unoccupied Hybrid Bands at Interfaces between Metals and Organic Donors/Acceptors

Journal of physical chemistry. C, 2018-12, Vol.122 (48), p.27554-27560

2018

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Interface dipoles of organic molecules on Ag(111) in hybrid density-functional theory

New journal of physics, 2013-12, Vol.15 (12), p.123028-25

2013

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Structure Prediction for Surface-Induced Phases of Organic Monolayers: Overcoming the Combinatorial Bottleneck

Nano letters, 2017-07, Vol.17 (7), p.4453-4460

2017

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Electrostatic potentials of atomic nanostructures at metal surfaces quantified by scanning quantum dot microscopy

Nature communications, 2024-03, Vol.15 (1), p.2259-2259, Article 2259

2024

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Work-Function Modification beyond Pinning: When Do Molecular Dipoles Count?

Nano letters, 2010-11, Vol.10 (11), p.4369-4374

2010

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Doping dependence of the surface phase stability of polar O-terminated (0001̅) ZnO

New journal of physics, 2017-08, Vol.19 (8), p.83012

2017

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Impact of Static Distortion Waves on Superlubricity

ACS omega, 2023-11, Vol.8 (45), p.42457-42466

2023

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Can We Predict Interface Dipoles Based on Molecular Properties?

ACS omega, 2021-11, Vol.6 (47), p.32270-32276

2021

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Stabilization of semiconductor surfaces through bulk dopants

New journal of physics, 2013-08, Vol.15 (8), p.83009-11

2013

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Final-State Simulations of Core-Level Binding Energies at Metal-Organic Hybrid Interfaces: Artifacts Caused by Spurious Collective Electrostatic Effects

ACS omega, 2020-10, Vol.5 (40), p.25868-25881

2020

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First-principles calculations of hybrid inorganic-organic interfaces: from state-of-the-art to best practice

Physical chemistry chemical physics : PCCP, 2021-04, Vol.23 (14), p.8132-818

2021

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Understanding the Electronic Structure of Metal/SAM/Organic−Semiconductor Heterojunctions

ACS nano, 2009-11, Vol.3 (11), p.3513-3520

2009

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Numerical quality control for DFT-based materials databases

npj computational materials, 2022-04, Vol.8 (1), p.1-8, Article 69

2022

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Reducing the Metal Work Function beyond Pauli Pushback: A Computational Investigation of Tetrathiafulvalene and Viologen on Coinage Metal Surfaces

Journal of physical chemistry. C, 2008-12, Vol.112 (51), p.20357-20365

2008

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Toward Targeted Kinetic Trapping of Organic–Inorganic Interfaces: A Computational Case Study

ACS Physical Chemistry Au, 2022-01, Vol.2 (1), p.38-46

2022

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Interplay of Adsorption Geometry and Work Function Evolution at the TCNE/Cu(111) Interface

Journal of physical chemistry. C, 2023-12, Vol.127 (50), p.24266-24273

2023

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Fractional and Integer Charge Transfer at Semiconductor/Organic Interfaces: The Role of Hybridization and Metallicity

The journal of physical chemistry letters, 2019-02, Vol.10 (4), p.848-854

2019

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Distinguishing between Charge-Transfer Mechanisms at Organic/Inorganic Interfaces Employing Hybrid Functionals

Journal of physical chemistry. C, 2018-07, Vol.122 (26), p.14640-14653

2018

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Reproducibility of potential energy surfaces of organic/metal interfaces on the example of PTCDA on Ag(111)

The Journal of chemical physics, 2020-09, Vol.153 (10), p.104701-104701

2020

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Note: Reproducibility of potential energy surfaces of organic/metal interfaces on the example of PTCDA on Ag(111)

The Journal of chemical physics, 2022-05, Vol.156 (20), p.206101-206101

2022

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Advances in Density-Functional Calculations for Materials Modeling

The Impact of Dipolar Layers on the Electronic Properties of Organic/Inorganic Hybrid Interfaces

Understanding Chemical versus Electrostatic Shifts in X‑ray Photoelectron Spectra of Organic Self-Assembled Monolayers

Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE

Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces

Formation of Occupied and Unoccupied Hybrid Bands at Interfaces between Metals and Organic Donors/Acceptors

Interface dipoles of organic molecules on Ag(111) in hybrid density-functional theory

Structure Prediction for Surface-Induced Phases of Organic Monolayers: Overcoming the Combinatorial Bottleneck

Electrostatic potentials of atomic nanostructures at metal surfaces quantified by scanning quantum dot microscopy

Work-Function Modification beyond Pinning: When Do Molecular Dipoles Count?

Doping dependence of the surface phase stability of polar O-terminated (0001̅) ZnO

Impact of Static Distortion Waves on Superlubricity

Can We Predict Interface Dipoles Based on Molecular Properties?

Stabilization of semiconductor surfaces through bulk dopants

Final-State Simulations of Core-Level Binding Energies at Metal-Organic Hybrid Interfaces: Artifacts Caused by Spurious Collective Electrostatic Effects

First-principles calculations of hybrid inorganic-organic interfaces: from state-of-the-art to best practice

Understanding the Electronic Structure of Metal/SAM/Organic−Semiconductor Heterojunctions

Numerical quality control for DFT-based materials databases

Reducing the Metal Work Function beyond Pauli Pushback: A Computational Investigation of Tetrathiafulvalene and Viologen on Coinage Metal Surfaces

Toward Targeted Kinetic Trapping of Organic–Inorganic Interfaces: A Computational Case Study

Interplay of Adsorption Geometry and Work Function Evolution at the TCNE/Cu(111) Interface

Fractional and Integer Charge Transfer at Semiconductor/Organic Interfaces: The Role of Hybridization and Metallicity

Distinguishing between Charge-Transfer Mechanisms at Organic/Inorganic Interfaces Employing Hybrid Functionals

Reproducibility of potential energy surfaces of organic/metal interfaces on the example of PTCDA on Ag(111)

Note: Reproducibility of potential energy surfaces of organic/metal interfaces on the example of PTCDA on Ag(111)

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