Inter-layer potential for hexagonal boron nitride

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

(2014) R. Peverati et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Spontaneous Ripple Formation in MoS2Monolayers: Electronic Structure and Transport Effects

(2013) Pere Miró et al.   ADVANCED MATERIALS

Density-Functional Theory with Dispersion-Correcting Potentials for Methane: Bridging the Efficiency and Accuracy Gap between High-Level Wave Function and Classical Molecular Mechanics Methods

(2013) Edmanuel Torres et al.   Journal of Chemical Theory and Computation

Stacking in Bulk and Bilayer Hexagonal Boron Nitride

(2013) Gabriel Constantinescu et al.   PHYSICAL REVIEW LETTERS

Massive Dirac Fermions and Hofstadter Butterfly in a van der Waals Heterostructure

(2013) B. Hunt et al.   SCIENCE

Graphite and Hexagonal Boron-Nitride have the Same Interlayer Distance. Why?

(2012) Oded Hod   Journal of Chemical Theory and Computation

Robust Superlubricity in Graphene/h-BN Heterojunctions

(2012) Itai Leven et al.   Journal of Physical Chemistry Letters

Ultrahigh Torsional Stiffness and Strength of Boron Nitride Nanotubes

(2012) Jonathan Garel et al.   NANO LETTERS

Potential energy surface for graphene on graphene:Ab initioderivation, analytical description, and microscopic interpretation

(2012) M. Reguzzoni et al.   PHYSICAL REVIEW B

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Collective many-body van der Waals interactions in molecular systems

(2012) R. A. DiStasio et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals

(2011) Noa Marom et al.   Journal of Chemical Theory and Computation

Hydrogen adsorption capacities of multi-walled boron nitride nanotubes and nanotube arrays: a grand canonical Monte Carlo study

(2011) Zohreh Ahadi et al.   JOURNAL OF MOLECULAR MODELING

ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials

(2011) Lianchi Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Direct Growth of Graphene/Hexagonal Boron Nitride Stacked Layers

(2011) Zheng Liu et al.   NANO LETTERS

Tunable metal–insulator transition in double-layer graphene heterostructures

(2011) L. A. Ponomarenko et al.   Nature Physics

Modeling of graphene-based NEMS

(2011) I.V. Lebedeva et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Interlayer interaction and relative vibrations of bilayer graphene

(2011) Irina V. Lebedeva et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Conductivity of graphene on boron nitride substrates

(2011) S. Das Sarma et al.   PHYSICAL REVIEW B

Density functional theory with London dispersion corrections

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

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

(2010) Kevin E. Riley et al.   CHEMICAL REVIEWS

ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion

(2010) Michael R. Weismiller et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Boron nitride substrates for high-quality graphene electronics

(2010) C. R. Dean et al.   Nature Nanotechnology

Reversible modifications of linear dispersion: Graphene between boron nitride monolayers

(2010) J. Sławińska et al.   PHYSICAL REVIEW B

Stacking and Registry Effects in Layered Materials: The Case of Hexagonal Boron Nitride

(2010) Noa Marom et al.   PHYSICAL REVIEW LETTERS

The electronic properties of graphene and carbon nanotubes

(2010) Tsuneya Ando   NPG Asia Materials

Density-functional tight-binding for beginners

(2009) Pekka Koskinen et al.   COMPUTATIONAL MATERIALS SCIENCE

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal−Phthalocyanine Dimers

(2009) Noa Marom et al.   Journal of Chemical Theory and Computation

Efficient integration for all-electron electronic structure calculation using numeric basis functions

(2009) V. Havu et al.   JOURNAL OF COMPUTATIONAL PHYSICS

A density functional for sparse matter

(2009) D C Langreth et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Torsional Stick-Slip Behavior inWS2Nanotubes

(2008) K. S. Nagapriya et al.   PHYSICAL REVIEW LETTERS