SCC-DFTB parameters for simulating hybrid gold-thiolates compounds

Accurate Coulomb Potentials for Periodic and Molecular Systems through Density Fitting

(2014) Mirko Franchini et al.   Journal of Chemical Theory and Computation

The Role of Hydrogen on the Adsorption Behavior of Carboxylic Acid on TiO2 Surfaces

(2014) Wolfgang Heckel et al.   Journal of Physical Chemistry C

Computational Spectroscopy of Large Systems in Solution: The DFTB/PCM and TD-DFTB/PCM Approach

(2013) Vincenzo Barone et al.   Journal of Chemical Theory and Computation

Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach

(2013) A. Domínguez et al.   Journal of Chemical Theory and Computation

Adsorption of multivalent alkylthiols on Au(111) surface: Insights from DFT

(2013) Edoardo Fertitta et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The Becke Fuzzy Cells Integration Scheme in the Amsterdam Density Functional Program Suite

(2013) Mirko Franchini et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Oxidation of Gold Clusters by Thiols

(2013) Brian M. Barngrover et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density functional tight binding: application to organic and biological molecules

(2013) Michael Gaus et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Quantum Sized Gold Nanoclusters with Atomic Precision

(2012) Huifeng Qian et al.   ACCOUNTS OF CHEMICAL RESEARCH

The Chemistry of the Sulfur–Gold Interface: In Search of a Unified Model

(2012) Evangelina Pensa et al.   ACCOUNTS OF CHEMICAL RESEARCH

Electronic structure analysis of small gold clusters Au m (m ≤ 16) by density functional theory

(2012) Giuseppe Zanti et al.   THEORETICAL CHEMISTRY ACCOUNTS

Challenges for Density Functional Theory

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

A periodic mixed gaussians–plane waves DFT study on simple thiols on Au(111): adsorbate species, surface reconstruction, and thiols functionalization

(2011) Gopalan Rajaraman et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Coverage and charge dependent adsorption of butanethiol on the Au(111) surface: A density functional theory study

(2011) Roger Nadler et al.   Computational and Theoretical Chemistry

The Story of a Monodisperse Gold Nanoparticle: Au25L18

(2010) Joseph F. Parker et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

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

Decomposition of Methylthiolate Monolayers on Au(111) Prepared from Dimethyl Disulfide in Solution Phase

(2010) F. P. Cometto et al.   Journal of Physical Chemistry C

Resolving the Au-Adatom-Alkanethiolate Bonding Site on Au(111) with Domain Boundary Imaging Using High-Resolution Scanning Tunneling Microscopy

(2010) Fangsen Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium

(2009) Grygoriy Dolgonos et al.   Journal of Chemical Theory and Computation

Effects of Core Distances, Solvent, Ligand, and Level of Theory on the TDDFT Optical Absorption Spectrum of the Thiolate-Protected Au25Nanoparticle

(2009) Christine M. Aikens   JOURNAL OF PHYSICAL CHEMISTRY A

Gold Nanoparticles: Past, Present, and Future†

(2009) Rajesh Sardar et al.   LANGMUIR

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The local adsorption site of methylthiolate on Au(111): Bridge or atop?

(2009) D.C. Jackson et al.   SURFACE SCIENCE

Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

(2008) Frank Neese   COORDINATION CHEMISTRY REVIEWS

Structural and electronic properties of stable Aun (n=2–13) clusters: A density functional study

(2008) Ajanta Deka et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

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

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