Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory

Efficient “On-the-Fly” calculation of Raman Spectra fromAb-Initiomolecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water

(2015) Pouya Partovi-Azar et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Many-body dispersion interactions for periodic systems based on maximally localized Wannier functions: Application to graphene/water systems

(2015) Pouya Partovi-Azar et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Evidence for the existence of Li2S2 clusters in lithium–sulfur batteries: ab initio Raman spectroscopy simulation

(2015) Pouya Partovi-Azar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Including screening in van der Waals corrected density functional theory calculations: The case of atoms and small molecules physisorbed on graphene

(2014) Pier Luigi Silvestrelli et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range correlation energy calculated from coupled atomic response functions

(2014) Alberto Ambrosetti et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption capacity of H2O, NH3, CO, and NO2 on the pristine graphene

(2013) Xianqing Lin et al.   JOURNAL OF APPLIED PHYSICS

Van der Waals interactions in density functional theory by combining the quantum harmonic oscillator-model with localized Wannier functions

(2013) Pier Luigi Silvestrelli   JOURNAL OF CHEMICAL PHYSICS

Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem

(2013) Alexandre Tkatchenko et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals density functional made simple and efficient

(2013) Riccardo Sabatini et al.   PHYSICAL REVIEW B

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

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

van der Waals interactions in density functional theory using Wannier functions: ImprovedC6andC3coefficients by a different approach

(2012) A. Ambrosetti et al.   PHYSICAL REVIEW B

Influence of water on the electronic structure of metal-supported graphene: Insights from van der Waals density functional theory

(2012) Xiao Li et al.   PHYSICAL REVIEW B

Adsorption of water on graphene: A van der Waals density functional study

(2012) Ikutaro Hamada   PHYSICAL REVIEW B

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

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Maximally localized Wannier functions: Theory and applications

(2012) Nicola Marzari et al.   REVIEWS OF MODERN PHYSICS

On the physisorption of water on graphene: a CCSD(T) study

(2011) Elena Voloshina et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Basis set consistent revision of the S22 test set of noncovalent interaction energies

(2010) Tait Takatani et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL 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

Random phase approximation correlation energies with exact Kohn–Sham exchange

(2010) Andreas Heßelmann et al.   MOLECULAR PHYSICS

Benchmark calculations of water–acene interaction energies: Extrapolation to the water–graphene limit and assessment of dispersion–corrected DFT methods

(2010) Glen R. Jenness et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Long range interactions in nanoscale science

(2010) Roger H. French et al.   REVIEWS OF MODERN PHYSICS

van der Waals Interactions in Density Functional Theory Using Wannier Functions

(2009) Pier Luigi Silvestrelli   JOURNAL OF PHYSICAL CHEMISTRY A

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš 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

Van der Waals Interactions in DFT Made Easy by Wannier Functions

(2008) Pier Luigi Silvestrelli   PHYSICAL REVIEW LETTERS