Exchange-correlation generalized gradient approximation for gold nanostructures

Aurophilicity: The Effect of the Neutral Ligand L on [{ClAuL}2] Systems

(2011) Jesús Muñiz et al.   CHEMISTRY-A EUROPEAN JOURNAL

Aurophilic attractions between a closed-shell molecule and a gold cluster

(2011) Pekka Pyykkö et al.   FARADAY DISCUSSIONS

Semiclassical Neutral Atom as a Reference System in Density Functional Theory

(2011) Lucian A. Constantin et al.   PHYSICAL REVIEW LETTERS

Gd@Au15: A magic magnetic gold cluster for cancer therapy and bioimaging

(2010) Brahm Deo Yadav et al.   APPLIED PHYSICS LETTERS

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

Validation of Density Functional Methods for the Calculation of Small Gold Clusters

(2010) Yuan-Kun Shi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Endohedrally Doped Golden Fullerenes [X@Au32] (X = Li+, Na+, K+, Rb+, Cs+)

(2010) T. Jayasekharan et al.   Journal of Physical Chemistry C

Long-range van der Waals attraction and alkali-metal lattice constants

(2010) Jianmin Tao et al.   PHYSICAL REVIEW B

Generalized gradient approximation bridging the rapidly and slowly varying density regimes: A PBE-like functional for hybrid interfaces

(2010) Eduardo Fabiano et al.   PHYSICAL REVIEW B

Performance of density functional theory on homogeneous gold catalysis

(2010) Olalla Nieto Faza et al.   THEORETICAL CHEMISTRY ACCOUNTS

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Tuning the electronic properties of the golden buckyball by endohedral doping: M@Au16− (M=Ag,Zn,In)

(2009) Lei-Ming Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Validation study of the ability of density functionals to predict the planar-to-three-dimensional structural transition in anionic gold clusters

(2009) Manjeera Mantina et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Structures and the Electronic Properties of Au19X Clusters (X = Li, Na, K, Rb, Cs, Cu, and Ag)

(2009) Tapan K. Ghanty et al.   Journal of Physical Chemistry C

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

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

2D−3D Transition for Cationic and Anionic Gold Clusters: A Kinetic Energy Density Functional Study

(2009) Lara Ferrighi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structural and electronic properties of gold microclusters: assessment of the localized Hartree–Fock method

(2009) E. Fabiano et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional study of aurophilic interaction in [X(AuPH3)2+]2 (X = F, Cl, Br, I)

(2009) Hua Fang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mechanism of molecular hydrogen dissociation on gold chains and clusters as model prototypes of nanostructures

(2009) A. Zanchet et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Calculation of the lattice constant of solids with semilocal functionals

(2009) Philipp Haas et al.   PHYSICAL REVIEW B

Assessing the performance of recent density functionals for bulk solids

(2009) Gábor I. Csonka et al.   PHYSICAL REVIEW B

Surface energies, work functions, and surface relaxations of low-index metallic surfaces from first principles

(2009) Nicholas E. Singh-Miller et al.   PHYSICAL REVIEW B

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

(2009) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Spin-orbit interaction in Au structures of various dimensionalities

(2008) Xiaoping Yang et al.   APPLIED PHYSICS LETTERS

Icosahedral Au72: a predicted chiral and spherically aromatic golden fullerene

(2008) Antti J. Karttunen et al.   CHEMICAL COMMUNICATIONS

Atomic and electronic structure of gold clusters: understanding flakes, cages and superatoms from simple concepts

(2008) Hannu Häkkinen   CHEMICAL SOCIETY REVIEWS

Gold—an introductory perspective

(2008) Graham J. Hutchings et al.   CHEMICAL SOCIETY REVIEWS

Theoretical chemistry of gold. III

(2008) Pekka Pyykkö   CHEMICAL SOCIETY REVIEWS

Structures of MAu16− (M=Ag, Li, Na, and K): How far is the endohedral doping?

(2008) Wei Fa et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces

(2008) Juan I. Rodríguez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Low-Symmetry Structures of Au32Z(Z= +1, 0, −1) Clusters

(2008) Abraham F. Jalbout et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Self-consistent treatment of spin–orbit interactions with efficient Hartree–Fock and density functional methods

(2008) Markus K. Armbruster et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

2D-3D transition of gold cluster anions resolved

(2008) Mikael P. Johansson et al.   PHYSICAL REVIEW A

Atomic configuration and mechanical and electrical properties of stable gold wires of single-atom width

(2008) Tokushi Kizuka   PHYSICAL REVIEW B

Perdewet al.Reply:

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

High-Level Correlated Approach to the Jellium Surface Energy, without Uniform-Gas Input

(2008) Lucian A. Constantin et al.   PHYSICAL REVIEW LETTERS