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Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides

Journal of physical chemistry. C, 2015-06, Vol.119 (23), p.13169-13183

2015

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Dielectric Genome of van der Waals Heterostructures

Nano letters, 2015-07, Vol.15 (7), p.4616-4621

2015

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Interlayer Excitons and Band Alignment in MoS2/hBN/WSe2 van der Waals Heterostructures

Nano letters, 2017-02, Vol.17 (2), p.938-945

2017

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Random phase approximation applied to solids, molecules, and graphene-metal interfaces: From van der Waals to covalent bonding

Physical review. B, Condensed matter and materials physics, 2013-02, Vol.87 (7), Article 075111

2013

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The Relation between Structure and Quantum Interference in Single Molecule Junctions

Nano letters, 2010-10, Vol.10 (10), p.4260-4265

2010

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Benchmark Database of Transition Metal Surface and Adsorption Energies from Many-Body Perturbation Theory

Journal of physical chemistry. C, 2018-03, Vol.122 (8), p.4381-4390

2018

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Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids-The renormalized ALDA and electron gas kernels

The Journal of chemical physics, 2015-09, Vol.143 (10), p.102802-102802

2015

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Band Gap Tuning and Defect Tolerance of Atomically Thin Two-Dimensional Organic–Inorganic Halide Perovskites

The journal of physical chemistry letters, 2016-11, Vol.7 (21), p.4346-4352

2016

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Band structure engineered layered metals for low-loss plasmonics

Nature communications, 2017-04, Vol.8 (1), p.15133-15133, Article 15133

2017

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High oscillator strength interlayer excitons in two-dimensional heterostructures for mid-infrared photodetection

Nature nanotechnology, 2020-08, Vol.15 (8), p.675-682

2020

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Renormalization of molecular quasiparticle levels at metal-molecule interfaces: trends across binding regimes

Physical review letters, 2009-01, Vol.102 (4), p.046802-046802, Article 046802

2009

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Tuning the Schottky Barrier at the Graphene/MoS2 Interface by Electron Doping: Density Functional Theory and Many-Body Calculations

Journal of physical chemistry. C, 2015-08

2015

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The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals

2d materials, 2018-09, Vol.5 (4), p.42002

2018

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Observation of quantum interference in molecular charge transport

Nature nanotechnology, 2012-03, Vol.7 (5), p.305-309

2012

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A library of ab initio Raman spectra for automated identification of 2D materials

Nature communications, 2020-06, Vol.11 (1), p.3011-3011, Article 3011

2020

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Dissociation of two-dimensional excitons in monolayer WSe2

Nature communications, 2018-04, Vol.9 (1), p.1-7, Article 1633

2018

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Dispersive and covalent interactions between graphene and metal surfaces from the random phase approximation

Physical review letters, 2011-10, Vol.107 (15), p.156401-156401, Article 156401

2011

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Quantum point defects in 2D materials - the QPOD database

npj computational materials, 2022-04, Vol.8 (1), p.1-16, Article 56

2022

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Plasmons in metallic monolayer and bilayer transition metal dichalcogenides

Physical review. B, Condensed matter and materials physics, 2013-10, Vol.88 (15), Article 155128

2013

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Electrochemical CO2 and CO Reduction on Metal-Functionalized Porphyrin-like Graphene

Journal of physical chemistry. C, 2013-05, Vol.117 (18), p.9187-9195

2013

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Computational screening of perovskite metal oxides for optimal solar light capture

Energy & environmental science, 2012-01, Vol.5 (2), p.5814-5819

2012

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Nano-imaging of intersubband transitions in van der Waals quantum wells

Nature nanotechnology, 2018-11, Vol.13 (11), p.1035-1041

2018

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High-throughput computational stacking reveals emergent properties in natural van der Waals bilayers

Nature communications, 2024-01, Vol.15 (1), p.932-932, Article 932

2024

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Fundamental limitation of electrocatalytic methane conversion to methanol

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (16), p.11152-11159

2018

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Combining density functional theory with macroscopic QED for quantum light-matter interactions in 2D materials

Nature communications, 2021-05, Vol.12 (1), p.2778-13, Article 2778

2021

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Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides

Dielectric Genome of van der Waals Heterostructures

Interlayer Excitons and Band Alignment in MoS2/hBN/WSe2 van der Waals Heterostructures

Random phase approximation applied to solids, molecules, and graphene-metal interfaces: From van der Waals to covalent bonding

The Relation between Structure and Quantum Interference in Single Molecule Junctions

Benchmark Database of Transition Metal Surface and Adsorption Energies from Many-Body Perturbation Theory

Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids-The renormalized ALDA and electron gas kernels

Band Gap Tuning and Defect Tolerance of Atomically Thin Two-Dimensional Organic–Inorganic Halide Perovskites

Band structure engineered layered metals for low-loss plasmonics

High oscillator strength interlayer excitons in two-dimensional heterostructures for mid-infrared photodetection

Renormalization of molecular quasiparticle levels at metal-molecule interfaces: trends across binding regimes

Tuning the Schottky Barrier at the Graphene/MoS2 Interface by Electron Doping: Density Functional Theory and Many-Body Calculations

The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals

Observation of quantum interference in molecular charge transport

A library of ab initio Raman spectra for automated identification of 2D materials

Dissociation of two-dimensional excitons in monolayer WSe2

Dispersive and covalent interactions between graphene and metal surfaces from the random phase approximation

Quantum point defects in 2D materials - the QPOD database

Plasmons in metallic monolayer and bilayer transition metal dichalcogenides

Electrochemical CO2 and CO Reduction on Metal-Functionalized Porphyrin-like Graphene

Computational screening of perovskite metal oxides for optimal solar light capture

Nano-imaging of intersubband transitions in van der Waals quantum wells

High-throughput computational stacking reveals emergent properties in natural van der Waals bilayers

Fundamental limitation of electrocatalytic methane conversion to methanol

Combining density functional theory with macroscopic QED for quantum light-matter interactions in 2D materials

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