How Theoretical Simulations Can Address the Structure and Activity of Nanoparticles

Catalysis by metallic nanoparticles in aqueous solution: model reactions

(2012) Pablo Hervés et al.   CHEMICAL SOCIETY REVIEWS

Pt3 and Pt4 clusters on graphene monolayers supported on a Ni(111) substrate: Relativistic density-functional calculations

(2012) Piotr Błoński et al.   JOURNAL OF CHEMICAL PHYSICS

On the Adsorption of Formaldehyde and Methanol on a Water-Covered Pt(111): a DFT-D Study

(2012) Piotr Błoński et al.   Journal of Physical Chemistry C

γ-Alumina: The Essential and Unexpected Role of Water for the Structure, Stability, and Reactivity of “Defect” Sites

(2012) Raphael Wischert et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dependence on CO adsorption of the shapes of multifaceted gold nanoparticles: A density functional theory

(2012) Georgios D. Barmparis et al.   PHYSICAL REVIEW B

State-of-the-art and challenges in theoretical simulations of heterogeneous catalysis at the microscopic level

(2012) Núria López et al.   Catalysis Science & Technology

Finite Size Effects in Chemical Bonding: From Small Clusters to Solids

(2011) J. Kleis et al.   CATALYSIS LETTERS

An integrated approach to Deacon chemistry on RuO2-based catalysts

(2011) Detre Teschner et al.   JOURNAL OF CATALYSIS

Tuning Semiconductor Band Edge Energies for Solar Photocatalysis via Surface Ligand Passivation

(2011) Shenyuan Yang et al.   NANO LETTERS

Interplay between carbon monoxide, hydrides, and carbides in selective alkyne hydrogenation on palladium

(2010) Mónica García-Mota et al.   JOURNAL OF CATALYSIS

Quantum size effects in ambient CO oxidation catalysed by ligand-protected gold clusters

(2010) Olga Lopez-Acevedo et al.   Nature Chemistry

Rules for selectivity in oxidation processes on RuO2(110)

(2010) Núria López et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Increased Silver Activity for Direct Propylene Epoxidation via Subnanometer Size Effects

(2010) Y. Lei et al.   SCIENCE

A Density Functional Theory study on gold cyanide interactions: The fundamentals of ore cleaning

(2010) Jaime Gómez-Díaz et al.   SURFACE SCIENCE

A density functional theory study of the ‘mythic’ Lindlar hydrogenation catalyst

(2010) M. García-Mota et al.   THEORETICAL CHEMISTRY ACCOUNTS

Nanogold: A Quantitative Phase Map

(2009) Amanda S. Barnard et al.   ACS Nano

Density functional for van der Waals forces accounts for hydrogen bond in benchmark set of water hexamers

(2009) André K. Kelkkanen et al.   JOURNAL OF CHEMICAL PHYSICS

Converting homogeneous to heterogeneous in electrophilic catalysis using monodisperse metal nanoparticles

(2009) Cole A. Witham et al.   Nature Chemistry

Calculation of the lattice constant of solids with semilocal functionals

(2009) Philipp Haas et al.   PHYSICAL REVIEW B

Accurate Bulk Properties from Approximate Many-Body Techniques

(2009) Judith Harl et al.   PHYSICAL REVIEW LETTERS

Shape control in gold nanoparticle synthesis

(2008) Marek Grzelczak et al.   CHEMICAL SOCIETY REVIEWS

Selective Homogeneous and Heterogeneous Gold Catalysis with Alkynes and Alkenes: Similar Behavior, Different Origin

(2008) Mónica García-Mota et al.   CHEMPHYSCHEM

Fe1−yO Nanoparticles: Organometallic Synthesis and Magnetic Properties

(2008) Arnaud Glaria et al.   CHEMPHYSCHEM

Ab-initiosimulations of materials using VASP: Density-functional theory and beyond

(2008) Jürgen Hafner   JOURNAL OF COMPUTATIONAL CHEMISTRY

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

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