Global Optimization of Adsorbate–Surface Structures While Preserving Molecular Identity

Catalysis in supercritical water: Pathway of the methanation reaction and sulfur poisoning over a Ru/C catalyst during the reforming of biomolecules

(2013) Marian Dreher et al.   JOURNAL OF CATALYSIS

Evidence of Scrambling over Ruthenium-based Catalysts in Supercritical-water Gasification

(2012) Andrew A. Peterson et al.   ChemCatChem

A first principles analysis of the hydrogenation of C1C4 aldehydes and ketones over Ru(0001)

(2012) Nishant K. Sinha et al.   JOURNAL OF CATALYSIS

Adsorbate interactions on surface lead to a flattened Sabatier volcano plot in reduction of oxygen

(2012) Liang Qi et al.   JOURNAL OF CATALYSIS

Microkinetics of steam methane reforming on platinum and rhodium metal surfaces

(2012) Tianwei Zhu et al.   JOURNAL OF CATALYSIS

Effect of the CO coverage on the Fischer–Tropsch synthesis mechanism on cobalt catalysts

(2012) Mingkun Zhuo et al.   JOURNAL OF CATALYSIS

A density functional study of C1–C4 alkyl adsorption on Cu(111)

(2012) Matthew M. Montemore et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption of Methanethiolate and Atomic Sulfur at the Cu(111) Surface: A Computational Study

(2012) Porntip Seema et al.   Journal of Physical Chemistry C

Toward Low-Temperature Dehydrogenation Catalysis: Isophorone Adsorbed on Pd(111)

(2012) Wei Liu et al.   Journal of Physical Chemistry Letters

Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts

(2012) Andrew A. Peterson et al.   Journal of Physical Chemistry Letters

Novel Structural Motifs in Low Energy Phases ofLiAlH4

(2012) Maximilian Amsler et al.   PHYSICAL REVIEW LETTERS

High-Pressure Structures of Disilane and Their Superconducting Properties

(2012) José A. Flores-Livas et al.   PHYSICAL REVIEW LETTERS

Crystal Structure of Cold Compressed Graphite

(2012) Maximilian Amsler et al.   PHYSICAL REVIEW LETTERS

Estimating the Thermochemistry of Adsorbates Based Upon Gas-Phase Properties

(2012) C. Franklin Goldsmith   TOPICS IN CATALYSIS

Finite-Size Effects in O and CO Adsorption for the Late Transition Metals

(2012) Andrew A. Peterson et al.   TOPICS IN CATALYSIS

The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters

(2011) Sandip De et al.   JOURNAL OF CHEMICAL PHYSICS

The Energy of Hydroxyl Coadsorbed with Water on Pt(111)

(2011) Wanda Lew et al.   Journal of Physical Chemistry C

Universal transition state scaling relations for (de)hydrogenation over transition metals

(2011) S. Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon

(2011) Sandip De et al.   PHYSICAL REVIEW LETTERS

Structure effects on the energetics of the electrochemical reduction of CO2 by copper surfaces

(2011) William J. Durand et al.   SURFACE SCIENCE

Carbon Monoxide as a Promoter for its own Oxidation on a Gold Electrode

(2010) Paramaconi Rodríguez et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Size-dependent selectivity and activity of silver nanoclusters in the partial oxidation of propylene to propylene oxide and acrolein: A joint experimental and theoretical study

(2010) Luis M. Molina et al.   CATALYSIS TODAY

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

(2010) Andrew A. Peterson et al.   Energy & Environmental Science

Adaptive kinetic Monte Carlo simulation of methanol decomposition on Cu(100)

(2010) Lijun Xu et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling the noble metal/TiO2 (110) interface with hybrid DFT functionals: A periodic electrostatic embedded cluster model study

(2010) Salai Cheettu Ammal et al.   JOURNAL OF CHEMICAL PHYSICS

Crystal structure prediction using the minima hopping method

(2010) Maximilian Amsler et al.   JOURNAL OF CHEMICAL PHYSICS

Cooperativity in Surface Bonding and Hydrogen Bonding of Water and Hydroxyl at Metal Surfaces

(2010) T. Schiros et al.   Journal of Physical Chemistry C

Ethylene Epoxidation on a Au Nanoparticle versus a Au(111) Surface: A DFT Study

(2010) Hsin-Tsung Chen et al.   Journal of Physical Chemistry Letters

Mechanism and Activity of Photocatalytic Oxygen Evolution on Titania Anatase in Aqueous Surroundings

(2010) Ye-Fei Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Metallofullerenes as fuel cell electrocatalysts: A theoretical investigation of adsorbates on C59Pt

(2010) Margaret A. Gabriel et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structural metastability of endohedral silicon fullerenes

(2010) Alex Willand et al.   PHYSICAL REVIEW B

Adsorption of water monomer and clusters on platinum(111) terrace and related steps and kinks

(2010) Líney Árnadóttir et al.   SURFACE SCIENCE

Improved minima-hopping. TIP4P water clusters, (H2O)n with n⩽37

(2009) Sergey Kazachenko et al.   CHEMICAL PHYSICS LETTERS

Influence of step sites in the molecular mechanism of the water gas shift reaction catalyzed by copper

(2009) José L.C. Fajín et al.   JOURNAL OF CATALYSIS

A Minima Hopping Study of All-Atom Protein Folding and Structure Prediction

(2009) Shantanu Roy et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computational Investigation of Thermochemistry and Kinetics of Steam Methane Reforming on Ni(111) under Realistic Conditions

(2009) D. Wayne Blaylock et al.   Journal of Physical Chemistry C

Formic Acid Oxidation at Pt/H2O Interface from Periodic DFT Calculations Integrated with a Continuum Solvation Model

(2009) Hui-Fang Wang et al.   Journal of Physical Chemistry C

Modeling Ethanol Decomposition on Transition Metals: A Combined Application of Scaling and Brønsted−Evans−Polanyi Relations

(2009) P. Ferrin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Uncertainty and figure selection for DFT based cluster expansions for oxygen adsorption on Au and Pt (111) surfaces

(2009) Spencer D. Miller et al.   MOLECULAR SIMULATION

Structure of large gold clusters obtained by global optimization using the minima hopping method

(2009) Kuo Bao et al.   PHYSICAL REVIEW B

Relating the coverage dependence of oxygen adsorption on Au and Pt fcc(111) surfaces through adsorbate-induced surface electronic structure effects

(2009) Spencer D. Miller et al.   SURFACE SCIENCE

Formation of Methyl Isocyanide from Dimethylamine on Pt(111)

(2008) Kumudu Mudiyanselage et al.   Journal of Physical Chemistry C

Carbonate Formation and Decomposition on Atomic Oxygen Precovered Au(111)

(2008) Rotimi A. Ojifinni et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization

(2008) Shantanu Roy et al.   PHYSICAL REVIEW E