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

Multiscale modeling for emergent behavior, complexity, and combinatorial explosion

(2012) Dionisios G. Vlachos   AICHE JOURNAL

Molecular Understanding of Enyne Hydrogenation over Palladium and Copper Catalysts

(2012) Blaise Bridier et al.   ChemCatChem

Pd-catalyzed hydrodehalogenation of chlorinated olefins: Theoretical insights to the reaction mechanism

(2012) Jenni Andersin et al.   JOURNAL OF CATALYSIS

Dispersive interactions in water bilayers at metallic surfaces: A comparison of the PBE and RPBE functional including semiempirical dispersion corrections

(2012) Katrin Tonigold et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Kinetic Modeling of Pt-Catalyzed Glycolaldehyde Decomposition to Syngas

(2012) Michael Salciccioli et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

In situ surface coverage analysis of RuO2-catalysed HCl oxidation reveals the entropic origin of compensation in heterogeneous catalysis

(2012) Detre Teschner et al.   Nature Chemistry

Imagination has no limits

(2012) Javier Pérez-Ramírez   Nature Chemistry

Early stages in the degradation of metal–organic frameworks in liquid water from first-principles molecular dynamics

(2012) Luca Bellarosa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems

(2012) Victor G. Ruiz et al.   PHYSICAL REVIEW LETTERS

First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs

(2012) Maarten K. Sabbe et al.   Catalysis Science & Technology

Transition metal catalysis by density functional theory and density functional theory/molecular mechanics

(2012) W. M. C. Sameera et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis

(2011) Jens S. Hummelshøj et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2011) J. Kleis et al.   CATALYSIS LETTERS

Promoters in the hydrogenation of alkynes in mixtures: insights from density functional theory

(2011) Núria López et al.   CHEMICAL COMMUNICATIONS

A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior

(2011) M. Salciccioli et al.   CHEMICAL ENGINEERING SCIENCE

New Ru(II) Complexes Containing Oxazoline Ligands As Epoxidation Catalysts. Influence of the Substituents on the Catalytic Performance

(2011) Isabel Serrano et al.   INORGANIC CHEMISTRY

Reevaluation of the Structure and Fundamental Physical Properties of Dawsonites by DFT Studies

(2011) Zbigniew Łodziana et al.   INORGANIC CHEMISTRY

An integrated approach to Deacon chemistry on RuO2-based catalysts

(2011) Detre Teschner et al.   JOURNAL OF CATALYSIS

On the behavior of Brønsted-Evans-Polanyi relations for transition metal oxides

(2011) A. Vojvodic et al.   JOURNAL OF CHEMICAL PHYSICS

Mechanistic Switch between Oxidative (Andrussow) and Nonoxidative (Degussa) Formation of HCN on Pt(111) by Density Functional Theory

(2011) Jaime Gómez-Díaz et al.   Journal of Physical Chemistry C

Decomposition Pathways of Glycerol via C–H, O–H, and C–C Bond Scission on Pt(111): A Density Functional Theory Study

(2011) Bin Liu et al.   Journal of Physical Chemistry C

Mechanism of the Initial Stage of Silicate Oligomerization

(2011) Xue-Qing Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Homogeneous vs Heterogeneous Polymerization Catalysis Revealed by Single-Particle Fluorescence Microscopy

(2011) N. Melody Esfandiari et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Facile removal of stabilizer-ligands from supported gold nanoparticles

(2011) Jose A. Lopez-Sanchez et al.   Nature Chemistry

Bioinspired molecular co-catalysts bonded to a silicon photocathode for solar hydrogen evolution

(2011) Yidong Hou et al.   NATURE MATERIALS

Steps on rutile TiO2(110): Active sites for water and methanol dissociation

(2011) Umberto Martinez et al.   PHYSICAL REVIEW B

van der Waals Interactions in Ionic and Semiconductor Solids

(2011) Guo-Xu Zhang et al.   PHYSICAL REVIEW LETTERS

To Wet or Not to Wet? Dispersion Forces Tip the Balance for Water Ice on Metals

(2011) Javier Carrasco et al.   PHYSICAL REVIEW LETTERS

Phase separation and surface segregation in ceria-zirconia solid solutions

(2011) R. Grau-Crespo et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

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

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

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections

(2010) Tomáš Bučko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab initiodensity-functional calculations in materials science: from quasicrystals over microporous catalysts to spintronics

(2010) Jürgen Hafner   JOURNAL OF PHYSICS-CONDENSED MATTER

Vacancy ordering and electronic structure of γ-Fe2O3(maghemite): a theoretical investigation

(2010) Ricardo Grau-Crespo et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Role of Ceria in Oxidative Dehydrogenation on Supported Vanadia Catalysts

(2010) Maria Veronica Ganduglia-Pirovano et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

First-principles calculations of the initial incorporation of carbon into flat and stepped Pd surfaces

(2010) L. Nykänen et al.   PHYSICAL REVIEW B

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Reactivity of the Gold/Water Interface During Selective Oxidation Catalysis

(2010) B. N. Zope 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

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

DFT Study on the Complex Reaction Networks in the Conversion of Ethylene to Ethylidyne on Flat and Stepped Pd

(2009) J. Andersin et al.   Journal of Physical Chemistry C

Towards the computational design of solid catalysts

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

A one-dimensional ice structure built from pentagons

(2009) Javier Carrasco et al.   NATURE MATERIALS

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

Trends in the Catalytic CO Oxidation Activity of Nanoparticles

(2008) Hanne Falsig et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The nature of the active site in heterogeneous metal catalysis

(2008) Jens K. Nørskov 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

Mechanism of HCl oxidation (Deacon process) over RuO2

(2008) Núria López et al.   JOURNAL OF CATALYSIS

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

(2008) Jürgen Hafner   JOURNAL OF COMPUTATIONAL CHEMISTRY

The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies

(2008) A Stroppa et al.   NEW JOURNAL OF PHYSICS

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

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

Challenges in Modeling Materials Properties Without Experimental Input

(2008) E. A. Carter   SCIENCE

The Roles of Subsurface Carbon and Hydrogen in Palladium-Catalyzed Alkyne Hydrogenation

(2008) D. Teschner et al.   SCIENCE