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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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Close relation between quantum interference in molecular conductance and diradical existence

Proceedings of the National Academy of Sciences - PNAS, 2016-01, Vol.113 (4), p.E413-E419

2016

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Tuning Conductance in Aromatic Molecules: Constructive and Counteractive Substituent Effects

Journal of physical chemistry. C, 2016-05, Vol.120 (17), p.9097-9103

2016

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Breakdown of Interference Rules in Azulene, a Nonalternant Hydrocarbon

Nano letters, 2014-05, Vol.14 (5), p.2941-2945

2014

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Illusory Connection between Cross-Conjugation and Quantum Interference

Journal of physical chemistry. C, 2015-12, Vol.119 (48), p.26919-26924

2015

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Energy level alignment and quantum conductance of functionalized metal-molecule junctions: density functional theory versus GW calculations

The Journal of chemical physics, 2013-11, Vol.139 (18), p.184307-184307

2013

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Quantum interference in off-resonant transport through single molecules

Physical review. B, Condensed matter and materials physics, 2014-09, Vol.90 (12), Article 125413

2014

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Understanding the length dependence of molecular junction thermopower

The Journal of chemical physics, 2014-01, Vol.140 (4), p.044315-044315

2014

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Dynamic breaking of a single gold bond

Nature communications, 2017-07, Vol.8 (1), p.15931-15931, Article 15931

2017

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Reply to “Comment on ‘Breakdown of Interference Rules in Azulene, a Nonalternant Hydrocarbon’”

Nano letters, 2015-11, Vol.15 (11), p.7177-7178

2015

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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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Conductance of Conjugated Molecular Wires: Length Dependence, Anchoring Groups, and Band Alignment

Journal of physical chemistry. C, 2009-12, Vol.113 (49), p.20967-20973

2009

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Oligomeric Gold−Thiolate Units Define the Properties of the Molecular Junction between Gold and Benzene Dithiols

The journal of physical chemistry letters, 2010-05, Vol.1 (10), p.1528-1532

2010

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Towards quantitative accuracy in first-principles transport calculations: The GW method applied to alkane/gold junctions

Beilstein journal of nanotechnology, 2011-11, Vol.2 (1), p.746-754

2011

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Conductance of sidewall-functionalized carbon nanotubes: universal dependence on adsorption sites

Physical review letters, 2008-12, Vol.101 (23), p.236806-236806, Article 236806

2008

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Reply to comment on 'The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals'

2d materials, 2019-10, Vol.6 (4), p.48002

2019

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A Strategy to Suppress Phonon Transport in Molecular Junctions Using π‑Stacked Systems

Journal of physical chemistry. C, 2017-04, Vol.121 (13), p.7175-7182

2017

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The atomic simulation environment-a Python library for working with atoms

Journal of physics. Condensed matter, 2017-07, Vol.29 (27), p.273002-273002

2017

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Definition of a scoring parameter to identify low-dimensional materials components

Physical review materials, 2019-03, Vol.3 (3), Article 034003

2019

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Complex band structure and electronic transmission eigenchannels

The Journal of chemical physics, 2017-12, Vol.147 (22), p.224104-224104

2017

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Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution

Chemical physics letters, 2005-01, Vol.401 (4), p.385-392

2005

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Anomalous conductance oscillations and half-metallicity in atomic Ag-O chains

Physical review letters, 2008-08, Vol.101 (9), p.096804-096804, Article 096804

2008

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Nonmagnetic and magnetic thiolate-protected Au 25 superatoms on Cu(111), Ag(111), and Au(111) surfaces

Physical review. B, Condensed matter and materials physics, 2012-02, Vol.85 (8), Article 085422

2012

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Nonmagnetic and magnetic thiolate-protected Au sub(25) superatoms on Cu(111), Ag(111), and Au(111) surfaces

Physical review. B, Condensed matter and materials physics, 2012-02, Vol.85 (8)

2012

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Nursing Home Admission Following Transcatheter Aortic Valve Replacement: A Danish Nationwide Cohort Study

JACC. Cardiovascular interventions, 2023-01, Vol.16 (2), p.179-188

2023

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

Close relation between quantum interference in molecular conductance and diradical existence

Tuning Conductance in Aromatic Molecules: Constructive and Counteractive Substituent Effects

Breakdown of Interference Rules in Azulene, a Nonalternant Hydrocarbon

Illusory Connection between Cross-Conjugation and Quantum Interference

Energy level alignment and quantum conductance of functionalized metal-molecule junctions: density functional theory versus GW calculations

Quantum interference in off-resonant transport through single molecules

Understanding the length dependence of molecular junction thermopower

Dynamic breaking of a single gold bond

Reply to “Comment on ‘Breakdown of Interference Rules in Azulene, a Nonalternant Hydrocarbon’”

Numerical quality control for DFT-based materials databases

Conductance of Conjugated Molecular Wires: Length Dependence, Anchoring Groups, and Band Alignment

Oligomeric Gold−Thiolate Units Define the Properties of the Molecular Junction between Gold and Benzene Dithiols

Towards quantitative accuracy in first-principles transport calculations: The GW method applied to alkane/gold junctions

Conductance of sidewall-functionalized carbon nanotubes: universal dependence on adsorption sites

Reply to comment on 'The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals'

A Strategy to Suppress Phonon Transport in Molecular Junctions Using π‑Stacked Systems

The atomic simulation environment-a Python library for working with atoms

Definition of a scoring parameter to identify low-dimensional materials components

Complex band structure and electronic transmission eigenchannels

Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution

Anomalous conductance oscillations and half-metallicity in atomic Ag-O chains

Nonmagnetic and magnetic thiolate-protected Au 25 superatoms on Cu(111), Ag(111), and Au(111) surfaces

Nonmagnetic and magnetic thiolate-protected Au sub(25) superatoms on Cu(111), Ag(111), and Au(111) surfaces

Nursing Home Admission Following Transcatheter Aortic Valve Replacement: A Danish Nationwide Cohort Study

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