Determination of bimetallic architectures in nanometer-scale catalysts by combining molecular dynamics simulations with x-ray absorption spectroscopy

Molecular Dynamics Simulations of Supported Pt Nanoparticles with a Hybrid Sutton–Chen Potential

(2016) Fernando D. Vila et al.   Journal of Physical Chemistry C

A combined theoretical and experimental EXAFS study of the structure and dynamics of Au147 nanoparticles

(2016) Zhiyao Duan et al.   Catalysis Science & Technology

Probing the Limits of Conventional Extended X-ray Absorption Fine Structure Analysis Using Thiolated Gold Nanoparticles

(2015) Samuel T. Chill et al.   ACS Nano

Identifying the Atomic-Level Effects of Metal Composition on the Structure and Catalytic Activity of Peptide-Templated Materials

(2015) Nicholas A. Merrill et al.   ACS Nano

A New Core/Shell NiAu/Au Nanoparticle Catalyst with Pt-like Activity for Hydrogen Evolution Reaction

(2015) Haifeng Lv et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

On the road to metallic nanoparticles by rational design: bridging the gap between atomic-level theoretical modeling and reality by total scattering experiments

(2015) Binay Prasai et al.   Nanoscale

Complex structural dynamics of nanocatalysts revealed in Operando conditions by correlated imaging and spectroscopy probes

(2015) Y. Li et al.   Nature Communications

EXAFS study of hydrogen intercalation into ReO3using the evolutionary algorithm

(2014) J Timoshenko et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Computational Design of Alloy-Core@Shell Metal Nanoparticle Catalysts

(2014) Liang Zhang et al.   ACS Catalysis

Design of Pt-Shell Nanoparticles with Alloy Cores for the Oxygen Reduction Reaction

(2013) Liang Zhang et al.   ACS Nano

Short range order in bimetallic nanoalloys: An extended X-ray absorption fine structure study

(2013) Anatoly I. Frenkel et al.   JOURNAL OF CHEMICAL PHYSICS

Operando Effects on the Structure and Dynamics of PtnSnm/γ-Al2O3 from Ab Initio Molecular Dynamics and X-ray Absorption Spectra

(2013) Fernando D. Vila et al.   Journal of Physical Chemistry C

Noncrystalline-to-Crystalline Transformations in Pt Nanoparticles

(2013) Long Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A theoretical and experimental examination of systematic ligand-induced disorder in Au dendrimer-encapsulated nanoparticles

(2013) David F. Yancey et al.   Chemical Science

Applications of extended X-ray absorption fine-structure spectroscopy to studies of bimetallic nanoparticle catalysts

(2012) Anatoly I. Frenkel   CHEMICAL SOCIETY REVIEWS

Reverse Monte Carlo modeling of thermal disorder in crystalline materials from EXAFS spectra

(2012) Janis Timoshenko et al.   COMPUTER PHYSICS COMMUNICATIONS

Fitting EXAFS data using molecular dynamics outputs and a histogram approach

(2012) Stephen W. T. Price et al.   PHYSICAL REVIEW B

Modeling the Structure and Composition of Nanoparticles by Extended X-Ray Absorption Fine-Structure Spectroscopy

(2011) Anatoly I. Frenkel et al.   Annual Review of Analytical Chemistry

Carbon-Supported IrNi Core–Shell Nanoparticles: Synthesis, Characterization, and Catalytic Activity

(2011) Kotaro Sasaki et al.   Journal of Physical Chemistry C

Catalytic Activity of Pd/Cu Random Alloy Nanoparticles for Oxygen Reduction

(2011) Wenjie Tang et al.   Journal of Physical Chemistry Letters

Computational prediction ofL3EXAFS spectra of gold nanoparticles from classical molecular dynamics simulations

(2011) Otello Maria Roscioni et al.   PHYSICAL REVIEW B

Shape-Dependent Catalytic Properties of Pt Nanoparticles

(2010) Simon Mostafa et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Effects of surface disorder on EXAFS modeling of metallic clusters

(2010) Aaron Yevick et al.   PHYSICAL REVIEW B

Magnetically Recyclable Fe@Pt Core−Shell Nanoparticles and Their Use as Electrocatalysts for Ammonia Borane Oxidation: The Role of Crystallinity of the Core

(2009) Xin-Bo Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Wavelet data analysis of EXAFS spectra

(2008) J. Timoshenko et al.   COMPUTER PHYSICS COMMUNICATIONS

Dynamic structure in supported Pt nanoclusters: Real-time density functional theory and x-ray spectroscopy simulations

(2008) F. Vila et al.   PHYSICAL REVIEW B