Thomas Bligaard: search on Z-Library

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1

Machine Learning for Computational Heterogeneous Catalysis

Schlexer Lamoureux, Philomena, Winther, Kirsten, Garrido Torres, Jose Antonio, Streibel, Verena, Zhao, Meng, Bajdich, Michal, Abild-Pedersen, Frank, Bligaard, Thomas

Journal:

Year:

2019

Language:

english

File:

PDF, 28.79 MB

english, 2019

2

Low-Scaling Algorithm for Nudged Elastic Band Calculations Using a Surrogate Machine Learning Model

Garrido Torres, José A., Jennings, Paul C., Hansen, Martin H., Boes, Jacob R., Bligaard, Thomas

Journal:

Physical Review Letters

Year:

2019

Language:

english

File:

PDF, 3.10 MB

english, 2019

3

Insights into the reactivity of supported Au nanoparticles: combining theory and experiments

Ton V. W. Janssens, Bjerne S. Clausen, Britt Hvolbæk, Hanne Falsig, Claus H. Christensen, Thomas Bligaard, Jens K. Nørskov

Journal:

Topics in Catalysis

Year:

2007

Language:

english

File:

PDF, 559 KB

english, 2007

4

From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis

Medford, Andrew J., Vojvodic, Aleksandra, Hummelshøj, Jens S., Voss, Johannes, Abild-Pedersen, Frank, Studt, Felix, Bligaard, Thomas, Nilsson, Anders, Nørskov, Jens K.

Journal:

Journal of Catalysis

Year:

2015

Language:

english

File:

PDF, 1.36 MB

english, 2015

5

Trends in the Catalytic CO Oxidation Activity of Nanoparticles

Hanne Falsig, Britt Hvolbæk, Iben S. Kristensen, Tao Jiang, Thomas Bligaard, Claus H. Christensen, Jens K. Nørskov

Journal:

Angewandte Chemie International Edition

Year:

2008

Language:

english

File:

PDF, 649 KB

english, 2008

6

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

Medford, Andrew J., Shi, Chuan, Hoffmann, Max J., Lausche, Adam C., Fitzgibbon, Sean R., Bligaard, Thomas, Nørskov, Jens K.

Journal:

Catalysis Letters

Year:

2015

Language:

english

File:

PDF, 1.02 MB

english, 2015

7

Nickel–silver alloy electrocatalysts for hydrogen evolution and oxidation in an alkaline electrolyte

Tang, Maureen H., Hahn, Christopher, Klobuchar, Aidan J., Ng, Jia Wei Desmond, Wellendorff, Jess, Bligaard, Thomas, Jaramillo, Thomas F.

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 4.73 MB

english, 2014

8

Active Learning Accelerated Discovery of Stable Iridium-oxide Polymorphs for the Oxygen Evolution Reaction

Flores, Raul A., Paolucci, Christopher, Winther, Kirsten T., Jain, Ankit, Garrido Torres, Jose Antonio, Aykol, Muratahan, Montoya, Joseph H., NÃ¸rskov, Jens K., Bajdich, Michal, Bligaard, Thomas

Journal:

Chemistry of Materials

Year:

2020

File:

PDF, 21.56 MB

2020

9

The Influence of Particle Shape and Size on the Activity of Platinum Nanoparticles for Oxygen Reduction Reaction: A Density Functional Theory Study

Tripković, Vladimir, Cerri, Isotta, Bligaard, Thomas, Rossmeisl, Jan

Journal:

Catalysis Letters

Year:

2014

Language:

english

File:

PDF, 2.44 MB

english, 2014

10

A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals

Wellendorff, Jess, Silbaugh, Trent L., Garcia-Pintos, Delfina, Nørskov, Jens K., Bligaard, Thomas, Studt, Felix, Campbell, Charles T.

Journal:

Surface Science

Year:

2015

Language:

english

File:

PDF, 1.14 MB

english, 2015

11

Atomic-position independent descriptor for machine learning of material properties

Jain, Ankit, Bligaard, Thomas

Journal:

Physical Review B

Year:

2018

Language:

english

File:

PDF, 1.54 MB

english, 2018

12

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

Skúlason, Egill, Tripkovic, Vladimir, Björketun, Mårten E., Gudmundsdóttir, Sigrídur, Karlberg, Gustav, Rossmeisl, Jan, Bligaard, Thomas, Jónsson, Hannes, Nørskov, Jens K.

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 5.84 MB

english, 2010

13

Low-Scaling Algorithm for Nudged Elastic Band Calculations Using a Surrogate Machine Learning Model

Garrido Torres, José A., Jennings, Paul C., Hansen, Martin H., Boes, Jacob R., Bligaard, Thomas

Journal:

Physical Review Letters

Year:

2019

File:

PDF, 3.10 MB

2019

14

Direct NO decomposition over stepped transition-metal surfaces

Falsig, Hanne, Bligaard, Thomas, Christensen, Claus H., Nørskov, Jens K.

Journal:

Pure & Applied Chemistry

Year:

2007

Language:

english

File:

PDF, 457 KB

english, 2007

15

Cover Picture: Volcano Relation for the Deacon Process over Transition-Metal Oxides (ChemCatChem 1/2010)

Felix Studt, Frank Abild-Pedersen, Heine A. Hansen, Isabela C. Man, Jan Rossmeisl, Thomas Bligaard

Journal:

Year:

2010

File:

PDF, 925 KB

2010

16

On the Importance of Gradient-Corrected Correlation for van der Waals Density Functionals

Jess Wellendorff, Thomas Bligaard

Journal:

Topics in Catalysis

Year:

2011

Language:

english

File:

PDF, 1.99 MB

english, 2011

17

Fundamental Concepts in Heterogeneous Catalysis (Norskov/Fundamental Concepts in Heterogeneous Catalysis) || Surface Electrocatalysis

Nørskov, Jens K., Studt, Felix, Abild-Pedersen, Frank, Bligaard, Thomas

Year:

2014

Language:

english

File:

PDF, 1.28 MB

english, 2014

18

DFT simulation of the X-ray diffraction pattern of the aluminum-ion intercalated graphite used as the cathode material of the aluminum-ion battery

Li, Jiang, Liu, Qinghua, Lemmon, John P., Flores, Raul Abram, Bligaard, Thomas

Journal:

Physical Chemistry Chemical Physics

Year:

2020

File:

PDF, 1.93 MB

2020

19

Volcano Relations for Oxidation of Hydrogen Halides over Rutile Oxide Surfaces

Dr. Anja Toftelund, Dr. Isabela C. Man, Dr. Heine A. Hansen, Dr. Frank Abild-Pedersen, Dr. Thomas Bligaard, Prof. Jan Rossmeisl, Dr. Felix Studt

Journal:

Year:

2012

Language:

english

File:

PDF, 848 KB

english, 2012

20

Fundamental Concepts in Heterogeneous Catalysis (Norskov/Fundamental Concepts in Heterogeneous Catalysis) || Surface Equilibria

Nørskov, Jens K., Studt, Felix, Abild-Pedersen, Frank, Bligaard, Thomas

Year:

2014

Language:

english

File:

PDF, 719 KB

english, 2014

21

Bottom Up Design of a Novel CuRu Nanoparticulate Catalyst for Low Temperature Ammonia Oxidation

Chakraborty, Debasish, Damsgaard, Christian, Silva, Hugo, Conradsen, Christian, Carvalho, Hudson, Mutz, Benjamin, Bligaard, Thomas, Hoffmann, Max, Studt, Felix, Chorkendorff, Ib, Olsen, Jakob Lind

Journal:

Angewandte Chemie International Edition

Year:

2017

Language:

english

File:

PDF, 4.58 MB

english, 2017

22

Inside Cover: Trends in the Catalytic CO Oxidation Activity of Nanoparticles (Angew. Chem. Int. Ed. 26/2008)

Hanne Falsig, Britt Hvolbæk, Iben S. Kristensen, Tao Jiang, Thomas Bligaard, Claus H. Christensen, Jens K. Nørskov

Journal:

Angewandte Chemie International Edition

Year:

2008

File:

PDF, 544 KB

2008

23

Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces

Glenn Jones, Felix Studt, Frank Abild-Pedersen, Jens K. Nørskov, Thomas Bligaard

Journal:

Chemical Engineering Science

Year:

2011

Language:

english

File:

PDF, 912 KB

english, 2011

24

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

Wellendorff, Jess, Lundgaard, Keld T., Møgelhøj, Andreas, Petzold, Vivien, Landis, David D., Nørskov, Jens K., Bligaard, Thomas, Jacobsen, Karsten W.

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 1.75 MB

english, 2012

25

Density functional theory in surface chemistry and catalysis

Jens K. Nørskov, Frank Abild-Pedersen, Felix Stud, Thomas Bligaard and Charles T. Campbell

Journal:

Proceedings of the National Academy of Sciences

Year:

2011

Language:

english

File:

PDF, 1.85 MB

english, 2011

26

The Materials Research Platform: Defining the Requirements from User Stories

Aykol, Muratahan, Hummelshøj, Jens S., Anapolsky, Abraham, Aoyagi, Koutarou, Bazant, Martin Z., Bligaard, Thomas, Braatz, Richard D., Broderick, Scott, Cogswell, Daniel, Dagdelen, John, Drisdell, Walt

Journal:

Year:

2019

Language:

english

File:

PDF, 552 KB

english, 2019

27

Enhanced CO tolerance of Pt clusters supported on graphene with lattice vacancies

Hamamoto, Yuji, Wella, Sasfan Arman, Inagaki, Kouji, Abild-Pedersen, Frank, Bligaard, Thomas, Hamada, Ikutaro, Morikawa, Yoshitada

Journal:

Physical Review B

Year:

2020

File:

PDF, 1.17 MB

2020

28

Linear Energy Relations and the Computational Design of Selective Hydrogenation/Dehydrogenation Catalysts

Thomas Bligaard

Journal:

Angewandte Chemie International Edition

Year:

2009

Language:

english

File:

PDF, 183 KB

english, 2009

29

Study of the “Fast SCR”-like mechanism of H2-assisted SCR of NOx with ammonia over Ag/Al2O3

Dmitry E. Doronkin, Sebastian Fogel, Stefanie Tamm, Louise Olsson, Tuhin Suvra Khan, Thomas Bligaard, Pär Gabrielsson, Søren Dahl

Journal:

Applied Catalysis B: Environmental

Year:

2012

Language:

english

File:

PDF, 2.71 MB

english, 2012

30

Trends for Methane Oxidation at Solid Oxide Fuel Cell Conditions

Kleis, Jesper, Jones, Glenn, Abild-Pedersen, Frank, Tripkovic, Vladimir, Bligaard, Thomas, Rossmeisl, Jan

Journal:

Journal of The Electrochemical Society

Year:

2009

Language:

english

File:

PDF, 650 KB

english, 2009

31

Fundamental Concepts in Heterogeneous Catalysis (Norskov/Fundamental Concepts in Heterogeneous Catalysis) ||

Nørskov, Jens K., Studt, Felix, Abild-Pedersen, Frank, Bligaard, Thomas

Year:

2014

File:

PDF, 12.45 MB

2014

32

On the Role of Surface Modifications of Palladium Catalysts in the Selective Hydrogenation of Acetylene

Felix Studt, Frank Abild-Pedersen, Thomas Bligaard, Rasmus Z. Sørensen, Claus H. Christensen, Jens K. Nørskov

Journal:

Angewandte Chemie

Year:

2008

Language:

english

File:

PDF, 448 KB

english, 2008

33

Preface

Anker Degn Jensen, Jeppe Vang Lauritsen, Anders Riisager, Thomas Bligaard

Journal:

Topics in Catalysis

Year:

2011

Language:

english

File:

PDF, 1.49 MB

english, 2011

34

Fundamental Concepts in Heterogeneous Catalysis (Norskov/Fundamental Concepts in Heterogeneous Catalysis) ||

Nørskov, Jens K., Studt, Felix, Abild-Pedersen, Frank, Bligaard, Thomas

Year:

2014

Language:

english

File:

PDF, 12.45 MB

english, 2014

35

Framework for Scalable Adsorbate–Adsorbate Interaction Models

Hoffmann, Max J., Medford, Andrew J., Bligaard, Thomas

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 9.89 MB

english, 2016

36

Improved description of metal oxide stability: Beyond the random phase approximation with renormalized kernels

Jauho, Thomas S., Olsen, Thomas, Bligaard, Thomas, Thygesen, Kristian S.

Journal:

Physical Review B

Year:

2015

Language:

english

File:

PDF, 233 KB

english, 2015

37

A Bayesian framework for adsorption energy prediction on bimetallic alloy catalysts

Mamun, Osman, Winther, Kirsten T., Boes, Jacob R., Bligaard, Thomas

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.81 MB

2020

38

mBEEF-vdW: Robust fitting of error estimation density functionals

Lundgaard, Keld T., Wellendorff, Jess, Voss, Johannes, Jacobsen, Karsten W., Bligaard, Thomas

Journal:

Physical Review B

Year:

2016

Language:

english

File:

PDF, 1.07 MB

english, 2016

39

High-throughput calculations of catalytic properties of bimetallic alloy surfaces

Mamun, Osman, Winther, Kirsten T., Boes, Jacob R., Bligaard, Thomas

Journal:

Scientific Data

Year:

2019

Language:

english

File:

PDF, 1.67 MB

english, 2019

40

The Materials Research Platform: Defining the Requirements from User Stories

Aykol, Muratahan, Hummelshøj, Jens S., Anapolsky, Abraham, Aoyagi, Koutarou, Bazant, Martin Z., Bligaard, Thomas, Braatz, Richard D., Broderick, Scott, Cogswell, Daniel, Dagdelen, John, Drisdell, Walt

Journal:

Year:

2019

File:

PDF, 552 KB

2019

41

Trends in catalytic NO decomposition over transition metal surfaces

Hanne Falsig, Thomas Bligaard, Jeppe Rass-Hansen, Arkady L. Kustov, Claus H. Christensen, Jens K. Nørskov

Journal:

Topics in Catalysis

Year:

2007

Language:

english

File:

PDF, 238 KB

english, 2007

42

On the Compensation Effect in Heterogeneous Catalysis

Bligaard, Thomas, Honkala, Karoliina, Logadottir, Ashildur, Nørskov, Jens K., Dahl, Søren, Jacobsen, Claus J. H.

Journal:

Journal of Physical Chemistry B

Year:

2003

Language:

english

File:

PDF, 166 KB

english, 2003

43

The nature of the active site in heterogeneous metal catalysis

Nørskov, Jens K., Bligaard, Thomas, Hvolbæk, Britt, Abild-Pedersen, Frank, Chorkendorff, Ib, Christensen, Claus H.

Journal:

Chemical Society Reviews

Year:

2008

Language:

english

File:

PDF, 1.79 MB

english, 2008

44

Fundamental Concepts in Heterogeneous Catalysis (Norskov/Fundamental Concepts in Heterogeneous Catalysis) || Poisoning and Promotion of Catalysts

Nørskov, Jens K., Studt, Felix, Abild-Pedersen, Frank, Bligaard, Thomas

Year:

2014

Language:

english

File:

PDF, 470 KB

english, 2014

45

ChemInform Abstract: From the Sabatier Principle to a Predictive Theory of Transition-Metal Heterogeneous Catalysis

Medford, Andrew J., Vojvodic, Aleksandra, Hummelshoej, Jens S., Voss, Johannes, Abild-Pedersen, Frank, Studt, Felix, Bligaard, Thomas, Nilsson, Anders, Noerskov, Jens K.

Journal:

Year:

2015

File:

PDF, 12 KB

2015

46

Scaling Relationships for Adsorption Energies on Transition Metal Oxide, Sulfide, and Nitride Surfaces

Eva M. Fernández, Poul G. Moses, Anja Toftelund, Heine A. Hansen, José I. Martínez, Frank Abild-Pedersen, Jesper Kleis, Berit Hinnemann, Jan Rossmeisl, Thomas Bligaard, Jens K. Nørskov

Journal:

Angewandte Chemie

Year:

2008

Language:

english

File:

PDF, 620 KB

english, 2008

47

RPBE-vdW Description of Benzene Adsorption on Au(111)

Jess Wellendorff, André Kelkkanen, Jens Jørgen Mortensen, Bengt I. Lundqvist, Thomas Bligaard

Journal:

Topics in Catalysis

Year:

2010

Language:

english

File:

PDF, 325 KB

english, 2010

48

Towards Benchmarking in Catalysis Science:Best Practices, Opportunities, and Challenges

Bligaard, Thomas, Bullock, R. Morris, Campbell, Charles T, Chen, Jingguang G, Gates, Bruce C, Gorte, Raymond J., Jones, Christopher W, Jones, William D., Kitchin, John R., Scott, Susannah L

Journal:

Year:

2016

Language:

english

File:

PDF, 1013 KB

english, 2016

49

Sulfur poisoning and regeneration of the Ag/γ-Al2O3 catalyst for H2-assisted SCR of NOx by ammonia

Dmitry E. Doronkin, Tuhin Suvra Khan, Thomas Bligaard, Sebastian Fogel, Pär Gabrielsson, Søren Dahl

Journal:

Applied Catalysis B: Environmental

Year:

2012

Language:

english

File:

PDF, 1.26 MB

english, 2012

50

Lineare Energiebeziehungen und rechnergestütztes Design selektiver Hydrierungs-/Dehydrierungskatalysatoren

Thomas Bligaard

Journal:

Angewandte Chemie

Year:

2009

Language:

german

File:

PDF, 183 KB

german, 2009

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