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Layered van der Waals crystals with hyperbolic light dispersion

Nature communications, 2017-08, Vol.8 (1), p.320-8, Article 320

2017

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Finite Size Effects in Chemical Bonding: From Small Clusters to Solids

Catalysis letters, 2011-08, Vol.141 (8), p.1067-1071

2011

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Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery

The Journal of chemical physics, 2010-02, Vol.132 (7), p.071101-071101

2010

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DFT+U Study of Polaronic Conduction in Li2O2 and Li2CO3: Implications for Li–Air Batteries

Journal of physical chemistry. C, 2013-03, Vol.117 (11), p.5568-5577

2013

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Renormalization of optical excitations in molecules near a metal surface

Physical review letters, 2011-05, Vol.106 (18), p.187402-187402, Article 187402

2011

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Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex

Journal of chemical theory and computation, 2017-12, Vol.13 (12), p.6010-6022

2017

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Influence of functional groups on charge transport in molecular junctions

The Journal of chemical physics, 2008-03, Vol.128 (11), p.111103-111103-5

2008

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Excitons in van der Waals heterostructures: The important role of dielectric screening

Physical review. B, Condensed matter and materials physics, 2015-12, Vol.92 (24), Article 245123

2015

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Benchmark density functional theory calculations for nanoscale conductance

The Journal of chemical physics, 2008-03, Vol.128 (11), p.114714-114714-8

2008

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Controlled generation of luminescent centers in hexagonal boron nitride by irradiation engineering

Science advances, 2021-02, Vol.7 (8)

2021

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Conduction mechanism in a molecular hydrogen contact

Physical review letters, 2005-01, Vol.94 (3), p.036807.1-036807.4, Article 036807

2005

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Four-atom period in the conductance of monatomic Al wires

Physical review letters, 2003-10, Vol.91 (14), p.146801-146801, Article 146801

2003

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Partly occupied wannier functions

Physical review letters, 2005-01, Vol.94 (2), p.026405.1-026405.4, Article 026405

2005

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Excitonic Insulators and Superfluidity in Two-Dimensional Bilayers without External Fields

The journal of physical chemistry letters, 2023-03, Vol.14 (9), p.2277-2283

2023

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Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctions

Physical review. B, Condensed matter and materials physics, 2011-03, Vol.83 (11), Article 115108

2011

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Impact of exchange-correlation effects on the IV characteristics of a molecular junction

Physical review letters, 2008-04, Vol.100 (16), p.166804-166804

Thygesen, K S

2008

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Efficient Ab Initio Modeling of Dielectric Screening in 2D van der Waals Materials: Including Phonons, Substrates, and Doping

Journal of physical chemistry. C, 2020-05, Vol.124 (21), p.11609-11616

2020

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Partly occupied Wannier functions : Construction and applications

Physical review. B, Condensed matter and materials physics, 2005-09, Vol.72 (12), p.125119.1-125119.11, Article 125119

2005

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Enhancing and Controlling Plasmons in Janus MoSSe–Graphene Based van der Waals Heterostructures

Journal of physical chemistry. C, 2019-07, Vol.123 (26), p.16373-16379

2019

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Ab Initio Calculations of the Electronic Properties of Polypyridine Transition Metal Complexes and Their Adsorption on Metal Surfaces in the Presence of Solvent and Counterions

The journal of physical chemistry. B, 2011-08, Vol.115 (30), p.9410-9416

2011

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Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

Journal of physics. Condensed matter, 2010-06, Vol.22 (25), p.253202-253202

2010

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Electrical conductivity in Li2O2 and its role in determining capacity limitations in non-aqueous Li-O2 batteries

The Journal of chemical physics, 2011-12, Vol.135 (21), p.214704-214704

2011

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Stability and Electronic Properties of TiO2 Nanostructures With and Without B and N Doping

Journal of physical chemistry. C, 2009-07, Vol.113 (28), p.12301-12308

2009

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Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubes

Physica Status Solidi (b), 2010-12, Vol.247 (11-12), p.2678-2682

2010

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Electronic shell structure and chemisorption on gold nanoparticles

Physical review. B, Condensed matter and materials physics, 2011-12, Vol.84 (24), Article 245429

2011

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Layered van der Waals crystals with hyperbolic light dispersion

Finite Size Effects in Chemical Bonding: From Small Clusters to Solids

Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery

DFT+U Study of Polaronic Conduction in Li2O2 and Li2CO3: Implications for Li–Air Batteries

Renormalization of optical excitations in molecules near a metal surface

Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex

Influence of functional groups on charge transport in molecular junctions

Excitons in van der Waals heterostructures: The important role of dielectric screening

Benchmark density functional theory calculations for nanoscale conductance

Controlled generation of luminescent centers in hexagonal boron nitride by irradiation engineering

Conduction mechanism in a molecular hydrogen contact

Four-atom period in the conductance of monatomic Al wires

Partly occupied wannier functions

Excitonic Insulators and Superfluidity in Two-Dimensional Bilayers without External Fields

Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctions

Impact of exchange-correlation effects on the IV characteristics of a molecular junction

Efficient Ab Initio Modeling of Dielectric Screening in 2D van der Waals Materials: Including Phonons, Substrates, and Doping

Partly occupied Wannier functions : Construction and applications

Enhancing and Controlling Plasmons in Janus MoSSe–Graphene Based van der Waals Heterostructures

Ab Initio Calculations of the Electronic Properties of Polypyridine Transition Metal Complexes and Their Adsorption on Metal Surfaces in the Presence of Solvent and Counterions

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

Electrical conductivity in Li2O2 and its role in determining capacity limitations in non-aqueous Li-O2 batteries

Stability and Electronic Properties of TiO2 Nanostructures With and Without B and N Doping

Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubes

Electronic shell structure and chemisorption on gold nanoparticles

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