Hydrogen binding energies and electronic structure of Ni–Pd particles: a clue to their special catalytic properties

Solventless hydrogenation of benzene to cyclohexane over a heterogeneous Ru–Pt bimetallic catalyst

(2015) Hongli Liu et al.   CHEMICAL ENGINEERING SCIENCE

The use of ultrasonic cavitation for near-surface structuring of robust and low-cost AlNi catalysts for hydrogen production

(2015) P. V. Cherepanov et al.   GREEN CHEMISTRY

Bimetallic alloy nanocrystals encapsulated in ZIF-8 for synergistic catalysis of ethylene oxidative degradation

(2014) Yuanbiao Huang et al.   CHEMICAL COMMUNICATIONS

The Concept of Localized Atomic Mobility: Unraveling Properties of Nanoparticles

(2014) Renato G. Capelo et al.   Journal of Physical Chemistry C

Spin and orbital magnetic moments of size-selected iron, cobalt, and nickel clusters

(2014) A. Langenberg et al.   PHYSICAL REVIEW B

Magnetism ofPd1−xNixalloys near the critical concentration for ferromagnetism

(2014) G. M. Kalvius et al.   PHYSICAL REVIEW B

Effects ofd-band shape on the surface reactivity of transition-metal alloys

(2014) Hongliang Xin et al.   PHYSICAL REVIEW B

Rapid Microwave-Assisted Polyol Reduction for the Preparation of Highly Active PtNi/CNT Electrocatalysts for Methanol Oxidation

(2014) Abu Bakr Ahmed Amine Nassr et al.   ACS Catalysis

PtNi supported on oxygen functionalized carbon nanotubes: In depth structural characterization and activity for methanol electrooxidation

(2013) Abu Bakr Ahmed Amine Nassr et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Colloidal Size Effect and Metal-Particle Migration in M@MOF/PCP Catalysis

(2013) Justus Hermannsdörfer et al.   CHEMISTRY-A EUROPEAN JOURNAL

Using optimally tuned range separated hybrid functionals in ground-state calculations: Consequences and caveats

(2013) Andreas Karolewski et al.   JOURNAL OF CHEMICAL PHYSICS

Hydrogen Adsorption on Platinum–Gold Bimetallic Nanoparticles: A Density Functional Theory Study

(2013) Minmin Hu et al.   Journal of Physical Chemistry C

Interplay of Electronic Structure and Atomic Mobility in Nanoalloys of Au and Pt

(2013) L. Leppert et al.   Journal of Physical Chemistry C

Ni/Pd@MIL-101: Synergistic Catalysis with Cavity-Conform Ni/Pd Nanoparticles

(2012) Justus Hermannsdörfer et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Trends in the Electronic Structure of Extended Gold Compounds: Implications for Use of Gold in Heterogeneous Catalysis

(2012) Mao-Sheng Miao et al.   INORGANIC CHEMISTRY

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

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

Catalytic activity of nanoalloys from gold and palladium

(2012) Julian Kaiser et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Au-Pd Core-Shell Nanoparticles Catalyze Suzuki-Miyaura Reactions in Water through Pd Leaching

(2011) Ping-Ping Fang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Free gold clusters: beyond the static, monostructure description

(2011) Elizabeth C. Beret et al.   FARADAY DISCUSSIONS

On the Ground State of Pd13

(2011) Andreas M. Köster et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synergistic Catalysis of Au@Ag Core−Shell Nanoparticles Stabilized on Metal−Organic Framework

(2011) Hai-Long Jiang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synergistic Catalysis of Metal–Organic Framework-Immobilized Au–Pd Nanoparticles in Dehydrogenation of Formic Acid for Chemical Hydrogen Storage

(2011) Xiaojun Gu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Oxygen adsorption on small PtNi nanoalloys

(2011) Cono di Paola et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory in surface chemistry and catalysis

(2011) J. K. Norskov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Communications: Exceptions to the d-band model of chemisorption on metal surfaces: The dominant role of repulsion between adsorbate states and metal d-states

(2010) Hongliang Xin et al.   JOURNAL OF CHEMICAL PHYSICS

Erratum: When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors [Phys. Rev. B79, 201205 (2009)]

(2010) T. Körzdörfer et al.   PHYSICAL REVIEW B

Single-particle and quasiparticle interpretation of Kohn-Sham and generalized Kohn-Sham eigenvalues for hybrid functionals

(2010) T. Körzdörfer et al.   PHYSICAL REVIEW B

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors

(2009) T. Körzdörfer et al.   PHYSICAL REVIEW B

Core/Shell Nanoparticles as Electrocatalysts for Fuel Cell Reactions

(2008) Jin Luo et al.   ADVANCED MATERIALS

Optimization methods for finding minimum energy paths

(2008) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS