Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates

Chemical Reactions on Metal-supported Hexagonal Boron Nitride Investigated with Density Functional Theory

(2014) Pauline Bacle et al.   CHIMIA

Site-selective adsorption of phthalocyanine on h-BN/Rh(111) nanomesh

(2014) Marcella Iannuzzi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Templated Self-Assembly and Local Doping of Molecules on Epitaxial Hexagonal Boron Nitride

(2013) Fabian Schulz et al.   ACS Nano

Control of Molecular Organization and Energy Level Alignment by an Electronically Nanopatterned Boron Nitride Template

(2013) Sushobhan Joshi et al.   ACS Nano

Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach

(2013) Dorothea Golze et al.   Journal of Chemical Theory and Computation

Hexagonal boron nitride on transition metal surfaces

(2013) Jaime Gómez Díaz et al.   THEORETICAL CHEMISTRY ACCOUNTS

Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics—Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections

(2012) I-Chun Lin et al.   Journal of Chemical Theory and Computation

Chiral Distortion of Confined Ice Oligomers (n = 5,6)

(2012) Haifeng Ma et al.   LANGMUIR

Boron Nitride on Cu(111): An Electronically Corrugated Monolayer

(2012) Sushobhan Joshi et al.   NANO LETTERS

Investigation of h -BN/Rh(111) Nanomesh Interacting with Water and Atomic Hydrogen

(2011) Yun Ding et al.   CHIMIA

Epitaxial Growth of Hexagonal Boron Nitride on Ir(111)

(2011) Fabrizio Orlando et al.   Journal of Physical Chemistry C

Investigation of Boron Nitride Nanomesh Interacting with Water

(2011) Yun Ding et al.   Journal of Physical Chemistry C

Nanotexture Switching of Single-Layer Hexagonal Boron Nitride on Rhodium by Intercalation of Hydrogen Atoms

(2010) Thomas Brugger et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Atomic Charges Derived from Electrostatic Potentials for Molecular and Periodic Systems

(2010) De-Li Chen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Probing the selectivity of a nanostructured surface by xenon adsorption

(2010) Roland Widmer et al.   Nanoscale

Epitaxial growth of hexagonal boron nitride on Ag(111)

(2010) Frank Müller et al.   PHYSICAL REVIEW B

Nano-ice on Boron Nitride Nanomesh: Accessing Proton Disorder

(2009) Haifeng Ma et al.   CHEMPHYSCHEM

Interfacial water: A first principles molecular dynamics study of a nanoscale water film on salt

(2009) Li-Min Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional

(2009) Carlos Campañá et al.   Journal of Chemical Theory and Computation

A theoretical interpretation of near edge X-ray absorption fine structure of hexagonal boron nitride monolayer on Ni(111)

(2009) I. Shimoyama et al.   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

Comparison of electronic structure and template function of single-layer graphene and a hexagonal boron nitride nanomesh on Ru(0001)

(2009) Thomas Brugger et al.   PHYSICAL REVIEW B

Bonding of hexagonal BN to transition metal surfaces: Anab initiodensity-functional theory study

(2008) Robert Laskowski et al.   PHYSICAL REVIEW B

Adsorption-induced gap states ofh−BNon metal surfaces

(2008) A. B. Preobrajenski et al.   PHYSICAL REVIEW B

Surface Trapping of Atoms and Molecules with Dipole Rings

(2008) H. Dil et al.   SCIENCE

Water adsorption on hydrogenated Si(111) surfaces

(2008) B. Lange et al.   SURFACE SCIENCE