Density functional study of 1,3,5-trinitro-1,3,5-triazine molecular crystal with van der Waals interactions

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

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Crystal structure prediction for cyclotrimethylene trinitramine (RDX) from first principles

(2009) Rafal Podeszwa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez et al.   PHYSICAL REVIEW LETTERS

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

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

An application of the van der Waals density functional: Hydrogen bonding and stacking interactions between nucleobases

(2008) Valentino R. Cooper et al.   JOURNAL OF CHEMICAL PHYSICS

Application of semiempirical long-range dispersion corrections to periodic systems in density functional theory

(2008) Torsten Kerber et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Density Functional Theory Calculations of Pressure Effects on the Vibrational Structure of α-RDX

(2008) M. S. Miao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Shock-induced shear bands in an energetic molecular crystal: Application of shock-front absorbing boundary conditions to molecular dynamics simulations

(2008) M. J. Cawkwell et al.   PHYSICAL REVIEW B

First-principles investigation of anisotropic constitutive relationships in pentaerythritol tetranitrate

(2008) M. W. Conroy et al.   PHYSICAL REVIEW B

Van der Waals Interactions in DFT Made Easy by Wannier Functions

(2008) Pier Luigi Silvestrelli   PHYSICAL REVIEW LETTERS

Predicting Structure of Molecular Crystals from First Principles

(2008) Rafał Podeszwa et al.   PHYSICAL REVIEW LETTERS

High-pressure behavior of crystalline FOX-7 by density functional theory calculations

(2007) Jijun Zhao et al.   COMPUTATIONAL MATERIALS SCIENCE