Search Results - "Østergaard, Thomas"

Oxidation of Ethylene Carbonate on Li Metal Oxide Surfaces by Østergaard, Thomas M, Giordano, Livia, Castelli, Ivano E, Maglia, Filippo, Antonopoulos, Byron K, Shao-Horn, Yang, Rossmeisl, Jan

“…Understanding the reactivity of the cathode surface is of key importance to the development of batteries. Here, density functional theory is applied to…”
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Ligand-Dependent Energetics for Dehydrogenation: Implications in Li-Ion Battery Electrolyte Stability and Selective Oxidation Catalysis of Hydrogen-Containing Molecules by Giordano, Livia, Østergaard, Thomas M, Muy, Sokseiha, Yu, Yang, Charles, Nenian, Kim, Soo, Zhang, Yirui, Maglia, Filippo, Jung, Roland, Lund, Isaac, Rossmeisl, Jan, Shao-Horn, Yang

“…The hydrogen adsorption energetics on the surface of inorganic compounds can be used to predict electrolyte stability in Li-ion batteries and catalytic…”
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The role of an interface in stabilizing reaction intermediates for hydrogen evolution in aprotic electrolytes by Castelli, Ivano E, Zorko, Milena, Østergaard, Thomas M, Martins, Pedro F. B. D, Lopes, Pietro P, Antonopoulos, Byron K, Maglia, Filippo, Markovic, Nenad M, Strmcnik, Dusan, Rossmeisl, Jan

“…By combining idealized experiments with realistic quantum mechanical simulations of an interface, we investigate electro-reduction reactions of HF, water and…”
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Electrocatalytic transformation of HF impurity to H2 and LiF in lithium-ion batteries by Strmcnik, Dusan, Castelli, Ivano E., Connell, Justin G., Haering, Dominik, Zorko, Milena, Martins, Pedro, Lopes, Pietro P., Genorio, Bostjan, Østergaard, Thomas, Gasteiger, Hubert A., Maglia, Filippo, Antonopoulos, Byron K., Stamenkovic, Vojislav R., Rossmeisl, Jan, Markovic, Nenad M.

“…The formation of solid electrolyte interphase on graphite anodes plays a key role in the efficiency of Li-ion batteries. However, to date, fundamental…”
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Climbing the 3D Volcano for the Oxygen Reduction Reaction Using Porphyrin Motifs by Wan, Hao, Østergaard, Thomas Mandal, Arnarson, Logi, Rossmeisl, Jan

“…A major contribution to the energy loss in fuel cells originates from poor kinetics of the oxygen reduction reaction (ORR) at the cathode. The ORR mechanism…”
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Coulomb potentials and Taylor expansions in Time-Dependent Density Functional Theory by Fournais, Søren, Lampart, Jonas, Lewin, Mathieu, Østergaard Sørensen, Thomas

“…We investigate when Taylor expansions can be used to prove the Runge-Gross Theorem, which is at the foundation of Time-Dependent Density Functional Theory…”
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Accessing the Inaccessible: Analyzing the Oxygen Reduction Reaction in the Diffusion Limit by Zana, Alessandro, Wiberg, Gustav K. H, Deng, Yu-Jia, Østergaard, Thomas, Rossmeisl, Jan, Arenz, Matthias

“…The oxygen reduction reaction (ORR) is one of the key processes in electrocatalysis. In this communication, the ORR is studied using a rotating disk electrode…”
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Relativistic Scott correction for atoms and molecules by Solovej, Jan Philip, Østergaard Sørensen, Thomas, Spitzer, Wolfgang Ludwig

“…We prove the first correction to the leading Thomas‐Fermi energy for the ground state energy of atoms and molecules in a model where the kinetic energy of the…”
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Computational Design of Biomimetic Phosphate Scavengers by Gruber, Mathias F, Wood, Elizabeth, Truelsen, Sigurd, Østergaard, Thomas, Hélix-Nielsen, Claus

“…Phosphorus has long been the target of much research, but in recent years the focus has shifted from being limited only to reducing its detrimental…”
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Yeast Synthetic Biology Platform Generates Novel Chemical Structures as Scaffolds for Drug Discovery by Klein, Jens, Heal, Jonathan R, Hamilton, William D. O, Boussemghoune, Thiamo, Tange, Thomas Østergaard, Delegrange, Fanny, Jaeschke, Georg, Hatsch, Anaëlle, Heim, Jutta

“…Synthetic biology has been heralded as a new bioengineering platform for the production of bulk and specialty chemicals, drugs, and fuels. Here, we report for…”
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hnRNP A1 controls HIV-1 mRNA splicing through cooperative binding to intron and exon splicing silencers in the context of a conserved secondary structure by DAMGAARD, CHRISTIAN KROUN, TANGE, THOMAS ØSTERGAARD, KJEMS, JØRGEN

“…The removal of the second intron in the HIV-1 rev/tat pre-mRNAs, which involves the joining of splice site SD4 to SA7, is inhibited by hnRNP A1 by a mechanism…”
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Alone in the sustainable wilderness; transforming sustainable competences and didactics in a design for change education by Østergaard, Thomas

“…According to UNESCO (2012) pedagogies associated with Educations for Sustainable Development (ESD) should spur and inspire students to think critically, ask…”
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The electron density is smooth away from the nuclei by FOURNAIS, Siren, HOFFMANN-OSTENHOF, Maria, HOFFMANN-OSTENHOF, Thomas, SØRENSEN, Thomas Østergaard

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Achilles tendon Total Rupture Score at 3 months can predict patients’ ability to return to sport 1 year after injury by Hansen, Maria Swennergren, Christensen, Marianne, Budolfsen, Thomas, Østergaard, Thomas Friis, Kallemose, Thomas, Troelsen, Anders, Barfod, Kristoffer Weisskirchner

“…Purpose To investigate how the Achilles tendon Total Rupture Score ( ATRS) at 3 months and 1 year after injury is associated with a patient’s ability to return…”
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Sharp regularity results for coulombic many-electron wave functions by FOURNAISL, Søren, HOFFMANN-OSTENHOF, Maria, HOFFMANN-OSTENHOF, Thomas, ØSTERGAARD SØRENSEN, Thomas

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Analytic Structure of Many-Body Coulombic Wave Functions by Fournais, Søren, Hoffmann-Ostenhof, Maria, Hoffmann-Ostenhof, Thomas, Sørensen, Thomas Østergaard

“…We investigate the analytic structure of solutions of non-relativistic Schrödinger equations describing Coulombic many-particle systems. We prove the…”
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Analyticity of the density of electronic wavefunctions by Fournais, Søren, Hoffmann-Ostenhof, Maria, Hoffmann-Ostenhof, Thomas, Østergaard Sørensen, Thomas

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In Vitro Interaction between Human Immunodeficiency Virus Type 1 Rev Protein and Splicing Factor ASF/SF2-associated Protein, p32 by Tange, T O, Jensen, T H, Kjems, J

“…Continuous replication of human immunodeficiency virus type 1 requires the expression of the regulatory protein Rev, which binds to the Rev response element…”
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Hartree–Fock Theory for Pseudorelativistic Atoms by Dall’Acqua, Anna, Sørensen, Thomas Østergaard, Stockmeyer, Edgardo

“… We study the Hartree–Fock model for pseudorelativistic atoms, that is, atoms where the kinetic energy of the electrons is given by the pseudo-relativistic…”
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Non-isotropic cusp conditions and regularity of the electron density of molecules at the nuclei by FOURNAIS, Søren, SØRENSEN, Thomas Østergaard, HOFFMANN-OSTENHOF, Maria, HOFFMANN-OSTENHOF, Thomas

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