T. Bligaard
Bligaard, Thomas
VIAF ID: 309825605 (Personal)
Permalink: http://viaf.org/viaf/309825605
Preferred Forms
- 100 1 _ ‡a Bligaard, Thomas
- 100 1 _ ‡a Bligaard, Thomas
- 100 1 _ ‡a Bligaard, Thomas
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- 100 0 _ ‡a T. Bligaard
4xx's: Alternate Name Forms (3)
Works
Title | Sources |
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Assessing the reliability of calculated catalytic ammonia synthesis rates | |
BEP relations for N2 dissociation over stepped transition metal and alloy surfaces | |
Bottom-Up Design of a Copper-Ruthenium Nanoparticulate Catalyst for Low-Temperature Ammonia Oxidation. | |
The Brønsted–Evans–Polanyi relation and the volcano curve in heterogeneous catalysis | |
Catalysis-Hub.org, an open electronic structure database for surface reactions | |
The catalyst genome. | |
CatApp: a web application for surface chemistry and heterogeneous catalysis. | |
CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends | |
Combined electronic structure and evolutionary search approach to materials design. | |
The Computational Materials Repository | |
Construction of New Electronic Density Functionals with Error Estimation Through Fitting | |
Cyclic Voltammograms for H on Pt(111) and Pt(100) from First Principles | |
Descriptor-Based Analysis Applied to HCN Synthesis from NH3 and CH4 | |
DFT based study of transition metal nano-clusters for electrochemical NH3 production | |
Discovery of technical methanation catalysts based on computational screening | |
Electronic-Structure-Based Design of Ordered Alloys | |
The energies of formation and mobilities of Cu surface species on Cu and ZnO in methanol and water gas shift atmospheres studied by DFT | |
Exploring the limits: A low-pressure, low-temperature Haber–Bosch process | |
A first-principle study of H adsorption and absorption under the influence of coverage | |
Framework for Scalable Adsorbate–Adsorbate Interaction Models | |
From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis | |
Fundamental Concepts in Heterogeneous Catalysis | |
Genetic Algorithm Procreation Operators for Alloy Nanoparticle Catalysts | |
Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation | |
High-throughput calculations of catalytic properties of bimetallic alloy surfaces | |
Improved description of metal oxide stability: Beyond the random phase approximation with renormalized kernels | |
In silicosearch for novel methane steam reforming catalysts | |
The Influence of Particle Shape and Size on the Activity of Platinum Nanoparticles for Oxygen Reduction Reaction: A Density Functional Theory Study | |
Insights into the reactivity of supported Au nanoparticles: combining theory and experiments | |
Intrinsic Selectivity and Structure Sensitivity of Rhodium Catalysts for C(2+) Oxygenate Production. | |
A Lattice Kinetic Monte Carlo Solver for First-principles Microkinetic Trend Studies. | |
Low-Scaling Algorithm for Nudged Elastic Band Calculations Using a Surrogate Machine Learning Model | |
Machine learning with bond information for local structure optimizations in surface science | |
mBEEF: an accurate semi-local Bayesian error estimation density functional. | |
Mechanism of the initial stages of nitrogen-doped single-walled carbon nanotube growth | |
Mechanism study of floating catalyst CVD synthesis of SWCNTs | |
Metal Oxide-Supported Platinum Overlayers as Proton-Exchange Membrane Fuel Cell Cathodes | |
Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations | |
Nickel–silver alloy electrocatalysts for hydrogen evolution and oxidation in an alkaline electrolyte | |
On the behavior of Brønsted-Evans-Polanyi relations for transition metal oxides. | |
On the effect of coverage-dependent adsorbate–adsorbate interactions for CO methanation on transition metal surfaces | |
On the Importance of Gradient-Corrected Correlation for van der Waals Density Functionals | |
On the Role of Surface Modifications of Palladium Catalysts in the Selective Hydrogenation of Acetylene | |
Optimization of hyperplanar transition states: Application to 2D test problems | |
Pareto-optimal alloys | |
Platinum redispersion on metal oxides in low temperature fuel cells | |
Preface | |
Rate Control and Reaction Engineering | |
RPBE-vdW Description of Benzene Adsorption on Au(111) | |
SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces | |
Scaling Relationships for Adsorption Energies on Transition Metal Oxide, Sulfide, and Nitride Surfaces | |
Structure sensitivity of the methanation reaction: H2-induced CO dissociation on nickel surfaces | |
Study of the “Fast SCR”-like mechanism of H2-assisted SCR of NOx with ammonia over Ag/Al2O3 | |
Sulfur poisoning and regeneration of the Ag/γ-Al2O3 catalyst for H2-assisted SCR of NOx by ammonia | |
A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction. | |
Ti atoms in Ru0.3Ti0.7O2 mixed oxides form active and selective sites for electrochemical chlorine evolution | |
To address surface reaction network complexity using scaling relations machine learning and DFT calculations | |
Toward Benchmarking in Catalysis Science: Best Practices, Challenges, and Opportunities | |
Towards the computational design of solid catalysts. | |
Trends for Methane Oxidation at Solid Oxide Fuel Cell Conditions | |
Trends in catalytic NO decomposition over transition metal surfaces | |
Trends in CO Oxidation Rates for Metal Nanoparticles and Close-Packed, Stepped, and Kinked Surfaces | |
Trends in the Exchange Current for Hydrogen Evolution | |
Understanding zeolite-catalyzed benzene methylation reactions by methanol and dimethyl ether at operating conditions from first principle microkinetic modeling and experiments | |
Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions | |
Universal transition state scaling relations for (de)hydrogenation over transition metals | |
Using microkinetic analysis to search for novel anhydrous formaldehyde production catalysts | |
Using scaling relations to understand trends in the catalytic activity of transition metals | |
Virtual Special Issue on Catalysis at the U.S. Department of Energy’s National Laboratories | |
Volcano Relations for Oxidation of Hydrogen Halides over Rutile Oxide Surfaces | |
মুখবন্ধ |