Bonding character of intermediates in on‐surface Ullmann reactions revealed with energy decomposition analysis

Requirements for an accurate dispersion-corrected density functional

(2021) Alastair J. A. Price et al.   JOURNAL OF CHEMICAL PHYSICS

Enhanced Bonding of Pentagon–Heptagon Defects in Graphene to Metal Surfaces: Insights from the Adsorption of Azulene and Naphthalene to Pt(111)

(2020) Benedikt P. Klein et al.   CHEMISTRY OF MATERIALS

Chemisorption and Physisorption at the Metal/Organic Interface: Bond Energies of Naphthalene and Azulene on Coinage Metal Surfaces

(2020) Stefan R. Kachel et al.   Journal of Physical Chemistry C

The Role of Kinetics versus Thermodynamics in Surface-Assisted Ullmann Coupling on Gold and Silver Surfaces

(2019) Massimo Fritton et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Roles of Precursor Conformation and Adatoms in Ullmann Coupling: An Inverted Porphyrin on Cu(111)

(2019) Juan Carlos Moreno-López et al.   CHEMISTRY OF MATERIALS

Topology‐Selective Ullmann Coupling on Metal Surfaces by Precursor Design and Adsorbate‐Substrate Interaction: Towards the Control over Polymer versus Macrocycle Formation

(2019) Qitang Fan et al.   CHEMPHYSCHEM

Understanding the Correlation between Electronic Coupling and Energetic Stability of Molecular Crystal Polymorphs: The Instructive Case of Quinacridone

(2019) Christian Winkler et al.   CHEMISTRY OF MATERIALS

Nanoribbons with Nonalternant Topology from Fusion of Polyazulene: Carbon Allotropes beyond Graphene

(2019) Qitang Fan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

[{(PhSn)3SnS6}{(MCp)3S4}] (M = W, Mo): Minimal Molecular Models of the Covalent Attachment of Metal Chalcogenide Clusters on Doped Transition Metal Dichalcogenide Layers

(2019) Eike Dornsiepen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Template-controlled on-surface synthesis of a lanthanide supernaphthalocyanine and its open-chain polycyanine counterpart

(2019) Qitang Fan et al.   Nature Communications

On-Surface Synthesis and Characterization of a Cycloarene: C108 Graphene Ring

(2019) Qitang Fan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Surface Adatom Mediated Structural Transformation in Bromoarene Monolayers: Precursor Phases in Surface Ullmann Reaction

(2018) Qitang Fan et al.   ACS Nano

Do Semilocal Density-Functional Approximations Recover Dispersion Energies at Small Intermonomer Separations?

(2018) Muhammad Shahbaz et al.   PHYSICAL REVIEW LETTERS

Adsorption Structure of Mono- and Diradicals on a Cu(111) Surface: Chemoselective Dehalogenation of 4-Bromo-3″-iodo-p-terphenyl

(2018) Daniel Ebeling et al.   ACS Nano

Deriving bonding concepts for molecules, surfaces, and solids with energy decomposition analysis for extended systems

(2018) Lisa Pecher et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

On-Surface Synthesis of Porous Carbon Nanoribbons from Polymer Chains

(2017) Maximilian Ammon et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dispersion-Corrected Mean-Field Electronic Structure Methods

(2016) Stefan Grimme et al.   CHEMICAL REVIEWS

Precursor States of Organic Adsorbates on Semiconductor Surfaces are Chemisorbed and Immobile

(2016) Josua Pecher et al.   CHEMPHYSCHEM

Photoresponse of supramolecular self-assembled networks on graphene–diamond interfaces

(2016) Sarah Wieghold et al.   Nature Communications

A periodic energy decomposition analysis method for the investigation of chemical bonding in extended systems

(2015) Marc Raupach et al.   JOURNAL OF CHEMICAL PHYSICS

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Surface-Assisted Organic Synthesis of Hyperbenzene Nanotroughs

(2013) Qitang Fan et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence

(2013) Jianwei Sun et al.   JOURNAL OF CHEMICAL PHYSICS

Mechanisms of Halogen-Based Covalent Self-Assembly on Metal Surfaces

(2013) Jonas Björk et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Surface-supported 2D heterotriangulene polymers

(2011) Marco Bieri et al.   CHEMICAL COMMUNICATIONS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Two-Dimensional Polymer Formation on Surfaces: Insight into the Roles of Precursor Mobility and Reactivity

(2010) Marco Bieri et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Atomically precise bottom-up fabrication of graphene nanoribbons

(2010) Jinming Cai et al.   NATURE

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

(2009) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Dispersionless Density Functional Theory

(2009) Katarzyna Pernal et al.   PHYSICAL REVIEW LETTERS

The Chemical Structure of a Molecule Resolved by Atomic Force Microscopy

(2009) L. Gross et al.   SCIENCE