J. Kleis

发表

Scaling relationships for adsorption energies on transition metal oxide, sulfide, and nitride surfaces.

J. Nørskov, T. Bligaard, F. Abild‐Pedersen, 2008, Angewandte Chemie.

Prediction of solid oxide fuel cell cathode activity with first-principles descriptors

D. Morgan, Y. Shao-horn, J. Rossmeisl, 2011 .

First principles calculations and experimental insight into methane steam reforming over transition metal catalysts

J. Nørskov, T. Bligaard, F. Abild‐Pedersen, 2008 .

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

V. A. Morozov, N. A. Romero, V. Morozov, 2011 .

Ab initio energetics of LaBO3(001) (B=Mn, Fe, Co, and Ni) for solid oxide fuel cell cathodes

Dane Morgan, Jan Rossmeisl, D. Morgan, 2009 .

Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results

Per Hyldgaard, P. Hyldgaard, J. Kleis, 2008, 0803.3623.

Towards a working density-functional theory for polymers: First-principles determination of the polyethylene crystal structure

D. Langreth, B. Lundqvist, J. Kleis, 2006, cond-mat/0611498.

Rate Control and Reaction Engineering

J. Nørskov, T. Bligaard, J. Kleis, 2009, Science.

Density functional theory based screening of ternary alkali-transition metal borohydrides: a computational material design project.

J Rossmeisl, A Tekin, G. D. Barmparis, 2009, The Journal of chemical physics.

A density functional for sparse matter

Shen Li, P. Hyldgaard, M. Dion, 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

Van der Waals interaction of parallel polymers and nanotubes

P. Hyldgaard, J. Kleis, E. Schroder, 2004, cond-mat/0407107.

Descriptor-based analysis applied to HCN synthesis from NH3 and CH4.

J. Nørskov, T. Bligaard, F. Abild‐Pedersen, 2011, Angewandte Chemie.

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

J. Nørskov, T. Bligaard, F. Abild‐Pedersen, 2011, Physical chemistry chemical physics : PCCP.

Binding of polycyclic aromatic hydrocarbons and graphene dimers in density functional theory

A. Vojvodić, P. Hyldgaard, E. Schröder, 2010 .

Trends for Methane Oxidation at Solid Oxide Fuel Cell Conditions

T. Bligaard, F. Abild‐Pedersen, J. Rossmeisl, 2009 .

Potassium intercalation in graphite: A van der Waals density-functional study

P. Hyldgaard, J. Kleis, Eleni Ziambaras, 2007, 0704.0055.

Johnston, Karen and Kleis, Jesper and Lundqvist, Bengt I. and Nieminen, Risto M. (2008) Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory. Physical Review B: Condensed Matter and Materials

B. Lundqvist, R. Nieminen, J. Kleis, 2018 .

Ab initio Defect Energetics in LaBO3 Perovskite Solid Oxide Fuel Cell Materials

D. Morgan, J. Rossmeisl, J. Kleis, 2009, ECS Transactions.

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

J. Nørskov, T. Bligaard, F. Studt, 2011, Physical chemistry chemical physics : PCCP.

A density functional for sparse matter

P. Hyldgaard, M. Dion, E. Schröder, 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

A Density Functional for Sparse Matter

P. Hyldgaard, M. Dion, D. Langreth, 2009 .

Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using de

B. Lundqvist, R. Nieminen, J. Kleis, 2008, 0803.2818.

First-principles determination of the polyethylene crystal structure

E. Schröder, D. Langreth, B. Lundqvist, 2006 .

Binding of polycyclic aromatic hydrocarbons and graphene dimers in density functional theory

A. Vojvodić, P. Hyldgaard, E. Schröder, 2010 .

Rate Control and Reaction Engineering

J. Nørskov, T. Bligaard, J. Kleis, 2009, Science.

Trends for Methane Oxidation at Solid Oxide Fuel Cell Conditions

T. Bligaard, J. Rossmeisl, Glenn Jones, 2009 .