Publications
Found 118 results
Author [ Title
] Type Year Filters: Author is Van der Ven, Anton [Clear All Filters]
"Linking the electronic structure of solids to their thermodynamic and kinetic properties." Mathematics and computers in simulation 80 (2010): 1393-1410.
"Lithium diffusion in graphitic carbon." The journal of physical chemistry letters 1 (2010): 1176-1180.
"Lithium diffusion mechanisms in layered intercalation compounds." Journal of power sources 97 (2001): 529-531.
"Machine learning materials physics: Integrable deep neural networks enable scale bridging by learning free energy functions." Computer Methods in Applied Mechanics and Engineering 353, no. 15 (2019).
"Machine-learning the configurational energy of multicomponent crystalline solids." npj Computational Materials 4 (2018).
"Main-Group Halide Semiconductors Derived from Perovskite: Distinguishing Chemical, Structural, and Electronic Aspects." Inorganic Chemistry 56 (2017): 11-25.
"Manganese oxidation as the origin of the anomalous capacity of Mn-containing Li-excess cathode materials." Nature Energy (2019).
"Mechanical instabilities and structural phase transitions: The cubic to tetragonal transformation." Acta Materialia 56 (2008): 4226-4232.
"Mechanochemical spinodal decomposition: a phenomenological theory of phase transformations in multi-component, crystalline solids." npj Computational Materials 2 (2016): 16012.
"Mesoporous TiO 2–B microflowers composed of (1 1 [combining macron] 0) facet-exposed nanosheets for fast reversible lithium-ion storage." Journal of Materials Chemistry A 1 (2013): 12028-12032.
"Mg Intercalation in Layered and Spinel Host Crystal Structures for Mg Batteries." Inorganic chemistry 54 (2015): 4394-4402.
"Misfit-driven beta'''precipitate composition and morphology in Mg-Nd alloys." Acta Materialia 136 (2017).
"Multiphysics Simulations of Lithiation-Induced Stress in Li1+ x Ti2O4 Electrode Particles." The Journal of Physical Chemistry C 120 (2016): 27871-27881.
"Narrowing the Gap between Theoretical and Practical Capacities in Li-Ion Layered Oxide Cathode Materials." Advanced Energy Materials (2017).
"The nickel battery positive electrode revisited: stability and structure of the beta-NiOOH phase." Journal of Materials Chemistry A 6 (2018).
"Nondilute diffusion from first principles: Li diffusion in Li x TiS 2." Physical Review B 78 (2008): 104306.
"Nonequilibrium pathways during electrochemical phase transformations in single crystals revealed by dynamic chemical imaging at nanoscale resolution." Advanced Energy Materials 5 (2015).
"Octahedral tilting instabilities in inorganic halide perovskites." Physical Review Materials 2 (2018).
"Order parameters for symmetry-breaking structural transitions: The tetragonal-monoclinic transition in ZrO 2." Physical Review B 96 (2017).
"Ordering in Li x (Ni 0.5 Mn 0.5) O 2 and its relation to charge capacity and electrochemical behavior in rechargeable lithium batteries." Electrochemistry communications 6 (2004): 1045-1050.
"Origins of phase separation in thermoelectric (Ti, Zr, Hf) NiSn half-Heusler alloys from first principles." Journal of Materials Chemistry A 4 (2016): 13949-13956.
"Phase and structural stability in Ni-Al systems from first principles." Physical Review B 94 (2016): 094111.
"Phase diagram of oxygen adsorbed on platinum (111) by first-principles investigation." Physical Review B 70 (2004): 045420.
"Phase diagrams of lithium transition metal oxides: investigations from first principles." Electrochimica Acta 45 (1999): 131-150.
"Phase Evolution and Degradation Modes of R3̅m LixNi1–y–zCoyAlzO2 Electrodes Cycled Near Complete Delithiation." Chemistry of Materials (2018).