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Journal of Catalysis, ISSN 0021-9517, 08/2015, Volume 328, Issue C, pp. 36 - 42
We discuss three concepts that have made it possible to develop a quantitative understanding of trends in transition-metal catalysis: scaling relations,... 
Sabatier principle | Scaling relation | Heterogeneous catalysis | Transition metals | DFT | Theory | Computational catalysis | Descriptor | omputational catalysis | SYNTHESIS GAS | CONVERSION | CHEMISTRY, PHYSICAL | ADSORPTION | ENGINEERING, CHEMICAL | CO HYDROGENATION | AMMONIA-SYNTHESIS | OXYGEN REDUCTION | CHEMISTRY | DENSITY-FUNCTIONAL THEORY | ELECTRONIC-STRUCTURE | SURFACES
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 01/2013, Volume 138, Issue 3, p. 034703
We develop a density functional theory model for the electrochemical growth and dissolution of Li(2)O(2) on various facets, terminations, and sites (terrace,... 
Thermodynamics | Quantum Theory | Electrochemical Techniques | Lithium - chemistry | Surface Properties | Oxygen - chemistry | Kinetics | Terminations | Stability | Charge | Electrochemistry | Density functional theory | Mathematical models | Discharge
Journal Article
Journal of Physical Chemistry Letters, ISSN 1948-7185, 04/2012, Volume 3, Issue 8, pp. 997 - 1001
We use XPS and isotope labeling coupled with differential electrochemical mass spectrometry (DEMS) to show that small amounts of carbonates formed during... 
CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | LITHIUM-OXYGEN BATTERY | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 01/2013, Volume 138, Issue 3
We develop a density functional theory model for the electrochemical growth and dissolution of Li2O2 on various facets, terminations, and sites (terrace,... 
CATHODE | OXIDE SURFACES | EVOLUTION | REDUCTION | LITHIUM-OXYGEN BATTERY | AIR BATTERIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ELECTROCATALYSIS | ELECTROLYTES
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2010, Volume 132, Issue 7, p. 071101
We discuss the electrochemical reactions at the oxygen electrode of an aprotic Li-air battery. Using density functional theory to estimate the free energy of... 
CATHODE | electrochemical electrodes | AUGMENTED-WAVE METHOD | electrochemistry | free energy | REDUCTION | density functional theory | LITHIUM BATTERIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | lithium compounds | DENSITY-FUNCTIONAL THEORY | oxygen
Journal Article
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 12/2011, Volume 135, Issue 21
Non-aqueous Li-air or Li-O-2 cells show considerable promise as a very high energy density battery couple. Such cells, however, show sudden death at capacities... 
OXYGEN REDUCTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | LITHIUM
Journal Article
Nature Chemistry, ISSN 1755-4330, 2014, Volume 6, Issue 4, pp. 320 - 324
The use of methanol as a fuel and chemical feedstock could become very important in the development of a more sustainable society if methanol could be... 
HYDROGENATION | MANAGEMENT | ACTIVE-SITE | CO2 | ELECTROCHEMICAL REDUCTION | DENSITY-FUNCTIONAL THEORY | CU/ZNO CATALYSTS | CHEMISTRY, MULTIDISCIPLINARY | CHALLENGES | SURFACE-CHEMISTRY | INSIGHTS
Journal Article
Journal of Physics: Condensed Matter, ISSN 0953-8984, 01/2009, Volume 21, Issue 1, pp. 012203 - 012203 (7)
We present the first comprehensive comparison between free energies, based on a phonon dispersion calculation within density functional theory, of... 
Journal Article
JOURNAL OF PHYSICS-CONDENSED MATTER, ISSN 0953-8984, 01/2009, Volume 21, Issue 1, p. 012203
We present the first comprehensive comparison between free energies, based on a phonon dispersion calculation within density functional theory, of... 
AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 02/2013, Volume 87, Issue 7
The enthalpy of formation for 23 metal oxides, which include groups I and II as well as two transition metals (Ti and Ru), are calculated using random phase... 
DENSITY-FUNCTIONAL THEORY | PHYSICS, CONDENSED MATTER | ACCURATE
Journal Article
Catalysis Today, ISSN 0920-5861, 2011, Volume 165, Issue 1, pp. 2 - 9
The calculated electronic conduction through transition metal–Li O interfaces in Li–air batteries as a function of the applied bias voltage. ▶ DFT calculations... 
Density functional theory | Lithium–air batteries | Electronic transport | Lithium-air batteries | CHEMISTRY, PHYSICAL | ANODES | ELECTROLYTES | SOLID-STATE | CATHODE | DISCHARGE | ENGINEERING, CHEMICAL | ALLOYS | CHEMISTRY, APPLIED | HIGH-CAPACITY | Transition metal compounds | Green technology | Batteries
Journal Article
NATURE COMMUNICATIONS, ISSN 2041-1723, 05/2019, Volume 10, Issue 1, pp. 2018 - 7
Assessing the synthesizability of inorganic materials is a grand challenge for accelerating their discovery using computations. Synthesis of a material is a... 
PEROVSKITE | CRYSTAL | DATABASE | MULTIDISCIPLINARY SCIENCES | Learning algorithms | First principles | Synthesis | Network analysis | Inorganic materials | Machine learning | Dynamic stability | Density functional theory | Kinetics | Free energy | Complexity
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY C, ISSN 1932-7447, 08/2015, Volume 119, Issue 32, pp. 18066 - 18073
The formation and oxidation of the main discharge product in nonaqueous secondary Li-O-2 batteries, that is, Li2O2, has been studied intensively, but less... 
LITHIUM PEROXIDE | CARBONATE | MATERIALS SCIENCE, MULTIDISCIPLINARY | LI2O2 | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | LI-O-2 BATTERIES | LI2CO3 | ELECTRONIC-STRUCTURE
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 08/2015, Volume 119, Issue 31, pp. 17596 - 17601
Density functional theory calculations can be used to gain valuable insight into the fundamental reaction processes in metaloxygen systems, e.g., metal-oxygen... 
AUGMENTED-WAVE METHOD | CAPACITY | ENERGY | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHARGE-TRANSPORT | LI2O2 | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | GENERALIZED GRADIENT APPROXIMATION | LI-AIR BATTERIES | LITHIUM | ELECTRONIC-STRUCTURE | SURFACES
Journal Article
by Hummelshøj, J S and Landis, D D and Voss, J and Jiang, T and Tekin, A and Bork, N and Dułak, M and Mortensen, J J and Adamska, L and Andersin, J and Baran, J D and Barmparis, G D and Bell, F and Bezanilla, A L and Bjork, J and Björketun, M E and Bleken, F and Buchter, F and Bürkle, M and Burton, P D and Buus, B B and Calborean, A and Calle-Vallejo, F and Casolo, S and Chandler, B D and Chi, D H and Czekaj, I and Datta, S and Datye, A and DeLaRiva, A and Despoja, V and Dobrin, S and Engelund, M and Ferrighi, L and Frondelius, P and Fu, Q and Fuentes, A and Fürst, J and García-Fuente, A and Gavnholt, J and Goeke, R and Gudmundsdottir, S and Hammond, K D and Hansen, H A and Hibbitts, D and Hobi, E and Howalt, J G and Hruby, S L and Huth, A and Isaeva, L and Jelic, J and Jensen, I J. T and Kacprzak, K A and Kelkkanen, A and Kelsey, D and Kesanakurthi, D S and Kleis, J and Klüpfel, P J and Konstantinov, I and Korytar, R and Koskinen, P and Krishna, C and Kunkes, E and Larsen, A H and Lastra, J M. G and Lin, H and Lopez-Acevedo, O and Mantega, M and Martínez, J I and Mesa, I N and Mowbray, D J and Mýrdal, J S. G and Natanzon, Y and Nistor, A and Olsen, T and Park, H and Pedroza, L S and Petzold, V and Plaisance, C and Rasmussen, J A and Ren, H and Rizzi, M and Ronco, A S and Rostgaard, C and Saadi, S and Salguero, L A and Santos, E J. G and Schoenhalz, A L and Shen, J and Smedemand, M and Stausholm-Møller, O J and Stibius, M and Strange, M and Su, H B and Temel, B and Toftelund, A and Tripkovic, V and Vanin, M and Viswanathan, V and Vojvodic, A and ...
Journal of Chemical Physics, ISSN 0021-9606, 07/2009, Volume 131, Issue 1, pp. 014101 - 014101-9
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 01/2012, Volume 51, Issue 1, pp. 272 - 274
A rich source: Calculated reaction and activation energies for elementary coupling reactions occurring on metal surfaces can be found by using a web... 
heterogeneous catalysis | web applications | surface chemistry | ACTIVATION | 1ST-PRINCIPLES | NH3 | DENSITY-FUNCTIONAL THEORY | IDENTIFICATION | ADSORPTION | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Applied Physics Letters, ISSN 0003-6951, 2009, Volume 94, Issue 14, p. 141912
Structural transition properties of the LiBH4+xLiI (x=0-1.00) pseudobinary system were examined by powder x-ray diffraction and differential scanning... 
boron compounds | PHYSICS, APPLIED | ionic conductivity | X-ray diffraction | X-RAY-DIFFRACTION | lithium compounds | solid-state phase transformations | thermodynamic properties | HYDROGEN STORAGE | SPECTROSCOPY | differential scanning calorimetry | density functional theory | LITHIUM | solid electrolytes
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 07/2008, Volume 130, Issue 27, pp. 8660 - 8668
The indirect hydrogen storage capabilities of Mg(NH3)6Cl2, Ca(NH3)8Cl2, Mn(NH3)6Cl2, and Ni(NH3)6Cl2 are investigated. All four metal ammine chlorides can be... 
AMMONIA DECOMPOSITION | MG(NH3)CL-2 | DESORPTION | METHANOL | CHEMISTRY | NH3 | CRYSTAL-STRUCTURES | GENERATION | CATALYST | CHEMISTRY, MULTIDISCIPLINARY | Evaluation | Ammines | Usage | Hydrogen | Enthalpy | Density functionals | Chemical properties | Structure
Journal Article
Computing in Science & Engineering, ISSN 1521-9615, 11/2012, Volume 14, Issue 6, pp. 51 - 57
The possibilities for designing new materials based on quantum physics calculations are rapidly growing, but these design efforts lead to a significant... 
scientific computing | Taxonomy | storage repositories | Database systems | information filtering | information search and retrieval | Materials processing | information storage and retrieval | Quantum physics | Graphical user interfaces | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS
Journal Article
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