Optical absorption spectra of gold clusters Aun (n = 4, 6, 8,12, 20) from long-range corrected functionals with optimal tuning

Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory

(2012) Weitao Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

(2012) Leeor Kronik et al.   Journal of Chemical Theory and Computation

Does a Molecule-Specific Density Functional Give an Accurate Electron Density? The Challenging Case of the CuCl Electric Field Gradient

(2012) Monika Srebro et al.   Journal of Physical Chemistry Letters

Theoretical Studies of Plasmonics using Electronic Structure Methods

(2011) Seth M. Morton et al.   CHEMICAL REVIEWS

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

UV–visible absorption of small gold clusters in neon: Aun (n = 1–5 and 7–9)

(2011) S. Lecoultre et al.   JOURNAL OF CHEMICAL PHYSICS

Aurophilic Interactions from Wave Function, Symmetry-Adapted Perturbation Theory, and Rangehybrid Approaches

(2011) Ru-Fen Liu et al.   Journal of Chemical Theory and Computation

Charge-Transfer-Like π→π* Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution

(2011) Natalia Kuritz et al.   Journal of Chemical Theory and Computation

Tuned Range-Separated Time-Dependent Density Functional Theory Applied to Optical Rotation

(2011) Monika Srebro et al.   Journal of Chemical Theory and Computation

Time-Dependent Density-Functional Description of the1LaState in Polycyclic Aromatic Hydrocarbons: Charge-Transfer Character in Disguise?

(2011) Ryan M. Richard et al.   Journal of Chemical Theory and Computation

Optical Properties of Au Nanoclusters from TD-DFT Calculations

(2011) Nicola Durante et al.   Journal of Physical Chemistry C

Tuned Range-Separated Hybrids in Density Functional Theory

(2010) Roi Baer et al.   Annual Review of Physical Chemistry

Aqueous-based synthesis of atomic gold clusters: Geometry and optical properties

(2010) S. Rath et al.   APPLIED PHYSICS LETTERS

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Assessment of the accuracy of long-range corrected functionals for describing the electronic and optical properties of silver clusters

(2010) Daniel W. Silverstein et al.   JOURNAL OF CHEMICAL PHYSICS

On Koopmans’ theorem in density functional theory

(2010) Takao Tsuneda et al.   JOURNAL OF CHEMICAL PHYSICS

Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method

(2010) Tamar Stein et al.   PHYSICAL REVIEW LETTERS

Two-component relativistic density functional method for computing nonsingular complex linear response of molecules based on the zeroth order regular approximation

(2009) Ajitha Devarajan et al.   JOURNAL OF CHEMICAL PHYSICS

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states

(2009) Mary A. Rohrdanz et al.   JOURNAL OF CHEMICAL PHYSICS

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules

(2009) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Time-dependent density-functional theory for molecules and molecular solids

(2009) Mark E. Casida   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Gold Nanoparticles: Past, Present, and Future†

(2009) Rajesh Sardar et al.   LANGMUIR

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

(2008) Hannu Häkkinen   CHEMICAL SOCIETY REVIEWS

Generalized gradient approximation model exchange holes for range-separated hybrids

(2008) Thomas M. Henderson et al.   JOURNAL OF CHEMICAL PHYSICS

Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory

(2008) Mary A. Rohrdanz et al.   JOURNAL OF CHEMICAL PHYSICS

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

The role of dimensionality on the quenching of spin-orbit effects in the optics of gold nanostructures

(2008) Alberto Castro et al.   JOURNAL OF CHEMICAL PHYSICS

Charge-Transfer Excited States in a π-Stacked Adenine Dimer, As Predicted Using Long-Range-Corrected Time-Dependent Density Functional Theory

(2008) Adrian W. Lange et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Correlating the Crystal Structure of A Thiol-Protected Au25Cluster and Optical Properties

(2008) Manzhou Zhu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

2D-3D transition of gold cluster anions resolved

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

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes:  Conventional versus Long-Range Hybrids

(2007) Denis Jacquemin et al.   Journal of Chemical Theory and Computation