On the exfoliation and anisotropic thermal expansion of black phosphorus

Metal-assisted exfoliation of few-layer black phosphorus with high yield

(2018) Liao Guan et al.   CHEMICAL COMMUNICATIONS

Performance of various density-functional approximations for cohesive properties of 64 bulk solids

(2018) Guo-Xu Zhang et al.   NEW JOURNAL OF PHYSICS

Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy

(2017) Yasmine S. Al-Hamdani et al.   JOURNAL OF CHEMICAL PHYSICS

Exfoliation Energy of Black Phosphorus Revisited: A Coupled Cluster Benchmark

(2017) Martin Schütz et al.   Journal of Physical Chemistry Letters

Thermal Expansion of Carbamazepine: Systematic Crystallographic Measurements Challenge Quantum Chemical Calculations

(2017) Jan Gerit Brandenburg et al.   Journal of Physical Chemistry Letters

Temperature and Thickness Dependences of the Anisotropic In-Plane Thermal Conductivity of Black Phosphorus

(2016) Brandon Smith et al.   ADVANCED MATERIALS

Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea

(2016) Alessandro Erba et al.   CHEMICAL COMMUNICATIONS

Dispersion-Corrected Mean-Field Electronic Structure Methods

(2016) Stefan Grimme et al.   CHEMICAL REVIEWS

Fragment-Based Direct-Local-Ring-Coupled-Cluster Doubles Treatment Embedded in the Periodic Hartree–Fock Solution

(2016) Oliver Masur et al.   Journal of Chemical Theory and Computation

Thermodynamic Properties of Molecular Crystals Calculated within the Quasi-Harmonic Approximation

(2016) Ctirad Červinka et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate force fields and methods for modelling organic molecular crystals at finite temperatures

(2016) Jonas Nyman et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-principles study of thermal expansion and thermomechanics of single-layer black and blue phosphorus

(2016) Hongyi Sun et al.   PHYSICS LETTERS A

Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy

(2016) Yonaton N. Heit et al.   Chemical Science

Phosphorene: from theory to applications

(2016) Alexandra Carvalho et al.   Nature Reviews Materials

From Black Phosphorus to Phosphorene: Basic Solvent Exfoliation, Evolution of Raman Scattering, and Applications to Ultrafast Photonics

(2015) Zhinan Guo et al.   ADVANCED FUNCTIONAL MATERIALS

Periodic local MP2 method employing orbital specific virtuals

(2015) Denis Usvyat et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs

(2015) Jan Gerit Brandenburg et al.   JOURNAL OF CHEMICAL PHYSICS

On how differently the quasi-harmonic approximation works for two isostructural crystals: Thermal properties of periclase and lime

(2015) A. Erba et al.   JOURNAL OF CHEMICAL PHYSICS

Toward an Accurate Estimate of the Exfoliation Energy of Black Phosphorus: A Periodic Quantum Chemical Approach

(2015) Giuseppe Sansone et al.   Journal of Physical Chemistry Letters

The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus

(2015) L. Shulenburger et al.   NANO LETTERS

Electrical contacts to two-dimensional semiconductors

(2015) Adrien Allain et al.   NATURE MATERIALS

Assessing thermochemical properties of materials through ab initio quantum-mechanical methods: the case of α-Al2O3

(2015) Alessandro Erba et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Thermal properties of black and blue phosphorenes from a first-principles quasiharmonic approach

(2015) Yierpan Aierken et al.   PHYSICAL REVIEW B

Anharmonic Thermal Oscillations of the Electron Momentum Distribution in Lithium Fluoride

(2015) A. Erba et al.   PHYSICAL REVIEW LETTERS

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus

(2014) Jingsi Qiao et al.   Nature Communications

Rediscovering black phosphorus as an anisotropic layered material for optoelectronics and electronics

(2014) Fengnian Xia et al.   Nature Communications

Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals

(2013) Anthony M. Reilly et al.   JOURNAL OF CHEMICAL PHYSICS

Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations

(2013) Jan Gerit Brandenburg et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A benchmark for non-covalent interactions in solids

(2012) A. Otero-de-la-Roza et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Effect of the damping function in dispersion corrected density functional theory

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

Ab initiostudies on atomic and electronic structures of black phosphorus

(2010) Yanlan Du et al.   JOURNAL OF APPLIED PHYSICS

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

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

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS