Concepts, models, and methods in computational heterogeneous catalysis illustrated through CO 2 conversion

Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity

(2021) Daniel Dolz et al.   Nanomaterials

Theoretical investigation of CO2 adsorption mechanism over amine-functionalized mesoporous silica

(2021) Kıvanç Başaran et al.   Journal of CO2 Utilization

A combined experimental and DFT study of H2O effect on In2O3/ZrO2 catalyst for CO2 hydrogenation to methanol

(2020) Xiao Jiang et al.   JOURNAL OF CATALYSIS

Transition Metal Nitrides as Promising Catalyst Supports for Tuning CO/H 2 Syngas Production from Electrochemical CO 2 Reduction

(2020) Yumeng Liu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Thermal stability of size-selected copper nanoparticles: Effect of size, support and CO2 hydrogenation atmosphere

(2020) Mo Li et al.   APPLIED SURFACE SCIENCE

NWChem: Past, present, and future

(2020) E. Aprà et al.   JOURNAL OF CHEMICAL PHYSICS

MXene-based photocatalysts

(2020) Panyong Kuang et al.   JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY

Critical Hydrogen Coverage Effect on the Hydrogenation of Ethylene Catalyzed by δ-MoC(001): An Ab Initio Thermodynamic and Kinetic Study

(2020) Carlos Jimenez-Orozco et al.   ACS Catalysis

Facile Heterogeneously Catalyzed Nitrogen Fixation by MXenes

(2020) José D. Gouveia et al.   ACS Catalysis

Interaction of SO2 with the Platinum (001), (011), and (111) Surfaces: A DFT Study

(2020) Marietjie J. Ungerer et al.   Catalysts

Critical effect of carbon vacancies on the reverse water gas shift reaction over vanadium carbide catalysts

(2020) Arturo Pajares et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Predicting the Effect of Dopants on CO2 Adsorption in Transition Metal Carbides: Case Study on TiC (001)

(2020) Martí López et al.   Journal of Physical Chemistry C

Covalent surface modifications and superconductivity of two-dimensional metal carbide MXenes

(2020) Vladislav Kamysbayev et al.   SCIENCE

Multiscale Study of the Mechanism of Catalytic CO2 Hydrogenation: Role of the Ni(111) Facets

(2020) Pablo Lozano-Reis et al.   ACS Catalysis

Highly Active and Carbon-Resistant Nickel Single-Atom Catalysts for Methane Dry Reforming

(2020) Mohcin Akri et al.   Catalysts

Combining Computational Modeling with Reaction Kinetics Experiments for Elucidating the In Situ Nature of the Active Site in Catalysis

(2020) Saurabh Bhandari et al.   ACCOUNTS OF CHEMICAL RESEARCH

Single-Atom Catalysts across the Periodic Table

(2020) Selina K. Kaiser et al.   CHEMICAL REVIEWS

Benchmarking an Embedded Adaptive Sampling Configuration Interaction Method for Surface Reactions: H2 Desorption from and CH4 Dissociation on Cu(111)

(2020) Qing Zhao et al.   Journal of Chemical Theory and Computation

Generalized gradient approximation adjusted to transition metals properties: Key roles of exchange and local spin density

(2020) Lorena Vega et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Gold catalysts containing interstitial carbon atoms boost hydrogenation activity

(2020) Yafei Sun et al.   Nature Communications

Exploiting two-dimensional morphology of molybdenum oxycarbide to enable efficient catalytic dry reforming of methane

(2020) Alexey Kurlov et al.   Nature Communications

Immobilized trimeric metal clusters: A family of the smallest catalysts for selective CO2 reduction toward multi-carbon products

(2020) Wei Pei et al.   Nano Energy

Computational Methods in Heterogeneous Catalysis

(2020) Benjamin W. J. Chen et al.   CHEMICAL REVIEWS

Microkinetic Modeling: A Tool for Rational Catalyst Design

(2020) Ali Hussain Motagamwala et al.   CHEMICAL REVIEWS

Methane dry reforming on supported cobalt nanoparticles promoted by boron

(2020) Abdullah J. Al Abdulghani et al.   JOURNAL OF CATALYSIS

Surface Activity of Early Transition Metal Oxycarbides: CO2 Adsorption Case Study

(2019) Christian Kunkel et al.   Journal of Physical Chemistry C

Ni single atom catalysts for CO2 activation

(2019) Marie-Mathilde Millet et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Room Temperature Methane Capture and Activation by Ni Clusters Supported on TiC(001): Effects of Metal–Carbide Interactions on the Cleavage of the C–H Bond

(2019) Hèctor Prats et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

H2 Dissociation on Noble Metal Single Atom Catalysts Adsorbed on and Doped into CeO2 (111)

(2019) Giulia Righi et al.   Journal of Physical Chemistry C

CO, CO2, and H2 Interactions with (0001) and (001) Tungsten Carbide Surfaces: Importance of Carbon and Metal Sites

(2019) Andrey A. Koverga et al.   Journal of Physical Chemistry C

Unravelling the Structure of Chemisorbed CO2 Species in Mesoporous Aminosilicas: A Critical Survey

(2019) Rui Afonso et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Machine Learning for Computational Heterogeneous Catalysis

(2019) Philomena Schlexer Lamoureux et al.   ChemCatChem

Directly catalytic reduction of NO without NH3 by single atom iron catalyst: A DFT calculation

(2019) Weijie Yang et al.   FUEL

Approaching the Quantitative Description of Enantioselective Adsorption by the Density Functional Theory Means

(2019) Francesc Viñes et al.   Journal of Physical Chemistry C

Catalysis-Hub.org, an open electronic structure database for surface reactions

(2019) Kirsten T. Winther et al.   Scientific Data

A Practical Guide to Surface Kinetic Monte Carlo Simulations

(2019) Mie Andersen et al.   Frontiers in Chemistry

Micki: A python-based object-oriented microkinetic modeling code

(2019) Eric D. Hermes et al.   JOURNAL OF CHEMICAL PHYSICS

Computing the self-consistent field in Kohn-Sham density functional theory

(2019) Nick Woods et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

First-principles-based multiscale modelling of heterogeneous catalysis

(2019) Albert Bruix et al.   Nature Catalysis

Surface-Plasmon-Induced Ammonia Decomposition on Copper: Excited-State Reaction Pathways Revealed by Embedded Correlated Wavefunction Theory

(2019) Junwei Lucas Bao et al.   ACS Nano

Catalytic consequences of ultrafine Pt clusters supported on SrTiO3 for photocatalytic overall water splitting

(2019) Muhammad Qureshi et al.   JOURNAL OF CATALYSIS

Car–Parrinello Monitor for More Robust Born–Oppenheimer Molecular Dynamics

(2019) Lee-Ping Wang et al.   Journal of Chemical Theory and Computation

Understanding quantum mechanics: a review and synthesis in precise language

(2019) Brian Drummond   Open Physics

Synthesis of Mo4VAlC4 MAX Phase and Two-Dimensional Mo4VC4 MXene with Five Atomic Layers of Transition Metals

(2019) Grayson Deysher et al.   ACS Nano

Global Optimization of Adsorbate Covered Supported Cluster Catalysts: The Case of Pt 7 H 10 CH 3 on α‐Al 2 O 3

(2019) Huanchen Zhai et al.   ChemCatChem

Well-Defined Materials for Heterogeneous Catalysis: From Nanoparticles to Isolated Single-Atom Sites

(2019) Zhi Li et al.   CHEMICAL REVIEWS

BCN-M: A Free Computational Tool for Generating Wulff-like Nanoparticle Models with Controlled Stoichiometry

(2019) Danilo González et al.   Journal of Physical Chemistry C

Mechanistic Understanding of CO2 Reduction Reaction (CO2RR) Toward Multicarbon Products by Heterogeneous Copper-Based Catalysts

(2019) Tanya K. Todorova et al.   ACS Catalysis

Computational Design of Clusters for Catalysis

(2018) Elisa Jimenez-Izal et al.   Annual Review of Physical Chemistry

Understanding Catalytic Activity Trends in the Oxygen Reduction Reaction

(2018) Ambarish Kulkarni et al.   CHEMICAL REVIEWS

Metal Catalysts for Heterogeneous Catalysis: From Single Atoms to Nanoclusters and Nanoparticles

(2018) Lichen Liu et al.   CHEMICAL REVIEWS

TMD-based highly efficient electrocatalysts developed by combined computational and experimental approaches

(2018) Changrong (Rose) Zhu et al.   CHEMICAL SOCIETY REVIEWS

Coordinatively unsaturated nickel–nitrogen sites towards selective and high-rate CO2 electroreduction

(2018) Chengcheng Yan et al.   Energy & Environmental Science

Isolated Ni single atoms in graphene nanosheets for high-performance CO2 reduction

(2018) Kun Jiang et al.   Energy & Environmental Science

Mechanism and microkinetics of methanol synthesis via CO 2 hydrogenation on indium oxide

(2018) M.S. Frei et al.   JOURNAL OF CATALYSIS

The role of metal/oxide interfaces for long-range metal particle activation during CO oxidation

(2018) Yuri Suchorski et al.   NATURE MATERIALS

DFT insight into the effect of potassium on the adsorption, activation and dissociation of CO2 over Fe-based catalysts

(2018) Xiaowa Nie et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

DFT insights into oxygen vacancy formation and CH4 activation over CeO2 surfaces modified by transition metals (Fe, Co and Ni)

(2018) Dong Tian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Coordination-induced CO2 fixation into carbonate by metal oxides

(2018) Zhi Zhao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Bulk and surface properties of metal carbides: implications for catalysis

(2018) Matthew G. Quesne et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Two-dimensional nitrides as highly efficient potential candidates for CO2 capture and activation

(2018) Raul Morales-Salvador et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Reliable and computationally affordable prediction of the energy gap of (TiO2)n (10 ≤ n ≤ 563) nanoparticles from density functional theory

(2018) Ángel Morales-García et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum-mechanical condensed matter simulations with CRYSTAL

(2018) Roberto Dovesi et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

CO2 abatement using two-dimensional MXene carbides

(2018) Ángel Morales-García et al.   Journal of Materials Chemistry A

Accurate computation of X-ray absorption spectra with ionization potential optimized global hybrid functional

(2018) Yifan Jin et al.   JOURNAL OF CHEMICAL PHYSICS

Tuning transition metal carbide activity by surface metal alloying: a case study on CO2 capture and activation

(2018) Martí López et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dry Reforming of Methane on Single-Site Ni/MgO Catalysts: Importance of Site Confinement

(2018) Zhijun Zuo et al.   ACS Catalysis

Surface and Heterointerface Engineering of 2D MXenes and Their Nanocomposites: Insights into Electro- and Photocatalysis

(2018) Jiahe Peng et al.   Chem

2D Transition Metal Carbides (MXenes) for Carbon Capture

(2018) Ingemar Persson et al.   ADVANCED MATERIALS

Subsurface Carbon: A General Feature of Noble Metals

(2018) Oriol Piqué et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science

(2018) Anna Krylov et al.   JOURNAL OF CHEMICAL PHYSICS

Hybrid-DFT Modeling of Lattice and Surface Vacancies in MnO

(2018) Andrew J. Logsdail et al.   Journal of Physical Chemistry C

General concepts, assumptions, drawbacks, and misuses in kinetic Monte Carlo and microkinetic modeling simulations applied to computational heterogeneous catalysis

(2017) Hèctor Prats et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Jacob’s Ladder as Sketched by Escher: Assessing the Performance of Broadly Used Density Functionals on Transition Metal Surface Properties

(2017) Lorena Vega et al.   Journal of Chemical Theory and Computation

When Anatase Nanoparticles Become Bulklike: Properties of Realistic TiO2 Nanoparticles in the 1–6 nm Size Range from All Electron Relativistic Density Functional Theory Based Calculations

(2017) Oriol Lamiel-Garcia et al.   Journal of Chemical Theory and Computation

Catalytic Activity and Product Selectivity Trends for Carbon Dioxide Electroreduction on Transition Metal-Coated Tungsten Carbides

(2017) Sippakorn Wannakao et al.   Journal of Physical Chemistry C

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

(2017) Narbe Mardirossian et al.   MOLECULAR PHYSICS

Size dependent structural and polymorphic transitions in ZnO: from nanocluster to bulk

(2017) Francesc Viñes et al.   Nanoscale

Effective and Highly Selective CO Generation from CO2 Using a Polycrystalline α-Mo2C Catalyst

(2017) Xianyun Liu et al.   ACS Catalysis

Elucidating the role of oxygen coverage in CO2 reduction on Mo2C

(2017) Mudit Dixit et al.   Catalysis Science & Technology

TiC- and TiN-Supported Single-Atom Catalysts for Dramatic Improvements in CO2 Electrochemical Reduction to CH4

(2017) Seoin Back et al.   ACS Energy Letters

Solvent-Driven Reductive Activation of CO2by Bismuth: Switching from Metalloformate Complexes to Oxalate Products

(2016) Michael C. Thompson et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Multiscale Model for the Templated Synthesis of Mesoporous Silica: The Essential Role of Silica Oligomers

(2016) Germán Pérez-Sánchez et al.   CHEMISTRY OF MATERIALS

Promising prospects for 2D d2–d4 M3C2 transition metal carbides (MXenes) in N2 capture and conversion into ammonia

(2016) Luis Miguel Azofra et al.   Energy & Environmental Science

Transition metal carbides as novel materials for CO2 capture, storage, and activation

(2016) Christian Kunkel et al.   Energy & Environmental Science

Insights from methane decomposition on nanostructured palladium

(2016) Sergey M. Kozlov et al.   JOURNAL OF CATALYSIS

CO 2 hydrogenation on Pt, Pt/SiO 2 and Pt/TiO 2 : Importance of synergy between Pt and oxide support

(2016) Shyam Kattel et al.   JOURNAL OF CATALYSIS

Density Functional Theory Study for Catalytic Activation and Dissociation of CO2 on Bimetallic Alloy Surfaces

(2016) Jeonghyun Ko et al.   Journal of Physical Chemistry C

Highly Active Au/δ-MoC and Cu/δ-MoC Catalysts for the Conversion of CO2: The Metal/C Ratio as a Key Factor Defining Activity, Selectivity, and Stability

(2016) Sergio Posada-Pérez et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

CO2 Activation on Ni/γ–Al2O3 Catalysts by First-Principles Calculations: From Ideal Surfaces to Supported Nanoparticles

(2016) Marius-Christian Silaghi et al.   ACS Catalysis

The conversion of CO2 to methanol on orthorhombic β-Mo2C and Cu/β-Mo2C catalysts: mechanism for admetal induced change in the selectivity and activity

(2016) Sergio Posada-Pérez et al.   Catalysis Science & Technology

A computational chemist's guide to accurate thermochemistry for organic molecules

(2016) Amir Karton   Wiley Interdisciplinary Reviews-Computational Molecular Science

CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends

(2015) Andrew J. Medford et al.   CATALYSIS LETTERS

Recent Developments in the Synthesis of Supported Catalysts

(2015) Peter Munnik et al.   CHEMICAL REVIEWS

Engineering Transition-Metal-Coated Tungsten Carbides for Efficient and Selective Electrochemical Reduction of CO2to Methane

(2015) Sippakorn Wannakao et al.   ChemSusChem

Vacancy formation energies in metals: A comparison of MetaGGA with LDA and GGA exchange–correlation functionals

(2015) Bharat Medasani et al.   COMPUTATIONAL MATERIALS SCIENCE

DFT study of bio-oil decomposition mechanism on a Co stepped surface: Acetic acid as a model compound

(2015) Xinbao Li et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Optimized Exchange and Correlation Semilocal Functional for the Calculation of Energies of Formation

(2015) Rafael Sarmiento-Pérez et al.   Journal of Chemical Theory and Computation

Energetic Stability of Absorbed H in Pd and Pt Nanoparticles in a More Realistic Environment

(2015) Sergey M. Kozlov et al.   Journal of Physical Chemistry C

Formic acid decomposition on Au catalysts: DFT, microkinetic modeling, and reaction kinetics experiments

(2014) Suyash Singh et al.   AICHE JOURNAL

The Optimally Performing Fischer-Tropsch Catalyst

(2014) Ivo A. W. Filot et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Charge Polarization at a Au-TiC Interface and the Generation of Highly Active and Selective Catalysts for the Low-Temperature Water-Gas Shift Reaction

(2014) José A. Rodriguez et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Understanding the reactivity of metallic nanoparticles: beyond the extended surface model for catalysis

(2014) Francesc Viñes et al.   CHEMICAL SOCIETY REVIEWS

Generalized Brønsted–Evans–Polanyi relationships and descriptors for O–H bond cleavage of organic molecules on transition metal surfaces

(2014) José L.C. Fajín et al.   JOURNAL OF CATALYSIS

Conductive two-dimensional titanium carbide ‘clay’ with high volumetric capacitance

(2014) Michael Ghidiu et al.   NATURE

The bending machine: CO2 activation and hydrogenation on δ-MoC(001) and β-Mo2C(001) surfaces

(2014) Sergio Posada-Pérez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fundamentals of Methanol Synthesis on Metal Carbide Based Catalysts: Activation of CO2 and H2

(2014) Sergio Posada-Pérez et al.   TOPICS IN CATALYSIS

Single-Atom Catalysts: A New Frontier in Heterogeneous Catalysis

(2013) Xiao-Feng Yang et al.   ACCOUNTS OF CHEMICAL RESEARCH

Preferential oxidation of CO in excess H2 over CuO/CeO2 catalysts: Performance as a function of the copper coverage and exposed face present in the CeO2 support

(2013) M. Monte et al.   CATALYSIS TODAY

Computational Approaches to the Chemical Conversion of Carbon Dioxide

(2013) Daojian Cheng et al.   ChemSusChem

Status and perspectives of CO2 conversion into fuels and chemicals by catalytic, photocatalytic and electrocatalytic processes

(2013) Evgenii V. Kondratenko et al.   Energy & Environmental Science

Use of carbon dioxide as feedstock for chemicals and fuels: homogeneous and heterogeneous catalysis

(2013) Angela Dibenedetto et al.   JOURNAL OF CHEMICAL TECHNOLOGY AND BIOTECHNOLOGY

Extrapolation to the Gold-Standard in Quantum Chemistry: Computationally Efficient and Accurate CCSD(T) Energies for Large Molecules Using an Automated Thermochemical Hierarchy

(2013) Raghunath O. Ramabhadran et al.   Journal of Chemical Theory and Computation

DFT Study of the Adsorption of d-(l-)Cysteine on Flat and Chiral Stepped Gold Surfaces

(2013) José L. C. Fajín et al.   LANGMUIR

Efficient creation and convergence of surface slabs

(2013) Wenhao Sun et al.   SURFACE SCIENCE

Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples

(2013) João P. Prates Ramalho et al.   RSC Advances

Turbomole

(2013) Filipp Furche et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Theoretical Approaches to Excited-State-Related Phenomena in Oxide Surfaces

(2012) Carmen Sousa et al.   CHEMICAL REVIEWS

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles

(2012) José L. C. Fajín et al.   JOURNAL OF CHEMICAL PHYSICS

CO2 Activation and Methanol Synthesis on Novel Au/TiC and Cu/TiC Catalysts

(2012) Alba B. Vidal et al.   Journal of Physical Chemistry Letters

Solvent-Driven Reductive Activation of Carbon Dioxide by Gold Anions

(2012) Benjamin J. Knurr et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nanoscale thermal stabilization via permutational premelting

(2012) Francesc Viñes et al.   PHYSICAL REVIEW B

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

Unraveling the Complexity of Catalytic Reactions via Kinetic Monte Carlo Simulation: Current Status and Frontiers

(2012) Michail Stamatakis et al.   ACS Catalysis

Two-Dimensional Nanocrystals Produced by Exfoliation of Ti3AlC2

(2011) Michael Naguib et al.   ADVANCED MATERIALS

A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kinetics

(2011) Michail Stamatakis et al.   JOURNAL OF CHEMICAL PHYSICS

DFT+U calculations of crystal lattice, electronic structure, and phase stability under pressure of TiO2 polymorphs

(2011) M. E. Arroyo-de Dompablo et al.   JOURNAL OF CHEMICAL PHYSICS

Size and Topological Effects of Rhodium Surfaces, Clusters and Nanoparticles on the Dissociation of CO

(2011) Ivo A. W. Filot et al.   Journal of Physical Chemistry C

Activation of noble metals on metal-carbide surfaces: novel catalysts for CO oxidation, desulfurization and hydrogenation reactions

(2011) José A. Rodriguez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structure determination of neutral MgO clusters—hexagonal nanotubes and cages

(2011) Marko Haertelt 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

Cluster–surface interaction: From soft landing to implantation

(2011) Vladimir N. Popok et al.   SURFACE SCIENCE REPORTS

Methane Activation by Platinum: Critical Role of Edge and Corner Sites of Metal Nanoparticles

(2010) Francesc Viñes et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

Theoretical investigations of the catalytic role of water in propene epoxidation on gold nanoclusters: A hydroperoxyl-mediated pathway

(2010) Chun-Ran Chang et al.   Nano Research

Approaching nanoscale oxides: models and theoretical methods

(2009) Stefan T. Bromley et al.   CHEMICAL SOCIETY REVIEWS

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

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

Theoretical Analysis of the Adsorption of Late Transition-Metal Atoms on the (001) Surface of Early Transition-Metal Carbides

(2009) Tatiana Gómez et al.   Journal of Physical Chemistry C

Effect of the Support on the Electronic Structure of Au Nanoparticles Supported on Transition Metal Carbides: Choice of the Best Substrate for Au Activation

(2009) Elizabeth Florez et al.   Journal of Physical Chemistry C

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Desulfurization of Thiophene on Au/TiC(001): Au−C Interactions and Charge Polarization

(2009) José A. Rodriguez et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Degree of Rate Control: How Much the Energies of Intermediates and Transition States Control Rates

(2009) Carsten Stegelmann et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Towards the computational design of solid catalysts

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

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Modelling nano-clusters and nucleation

(2009) C. Richard A. Catlow et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

(2009) Fabien Tran et al.   PHYSICAL REVIEW LETTERS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

DFT study of CO and NO adsorption on low index and stepped surfaces of gold

(2009) A. Hussain et al.   SURFACE SCIENCE

Dissociation of SO2on Au/TiC(001): Effects of Au-C Interactions and Charge Polarization

(2008) José A. Rodriguez et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Nanoalloys:  From Theory to Applications of Alloy Clusters and Nanoparticles

(2008) Riccardo Ferrando et al.   CHEMICAL REVIEWS

Catalyst size matters: Tuning the molecular mechanism of the water–gas shift reaction on titanium carbide based compounds

(2008) Francesc Viñes et al.   JOURNAL OF CATALYSIS

How the C−O Bond Breaks during Methanol Decomposition on Nanocrystallites of Palladium Catalysts

(2008) Ilya V. Yudanov et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

On the Mechanism of Low-Temperature Water Gas Shift Reaction on Copper

(2008) Amit A. Gokhale et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE