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Theoretical Chemistry Accounts, ISSN 1432-881X, 09/2005, Volume 114, Issue 1, pp. 145 - 152
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 0163-1829, 1999, Volume 59, Issue 19, pp. 12471 - 12478
A pseudopotential generation method is presented which significantly improves transferability. The method exploits flexibility contained in the separable... 
PHYSICS, CONDENSED MATTER | PROJECTOR AUGMENTED-WAVE | SPACE GAUSSIAN PSEUDOPOTENTIALS
Journal Article
Computer Physics Communications, ISSN 0010-4655, 2008, Volume 178, Issue 7, pp. 524 - 534
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 04/2007, Volume 28, Issue 5, pp. 899 - 908
An improvement to the grid‐based algorithm of Henkelman et al. for the calculation of Bader volumes is suggested, which more accurately calculates atomic... 
numerical integration | Bader charge | atomic energy | Bader volumes | Numerical integration | Atomic energy | DENSITY | INTEGRATE | ATOMS | AVERAGE PROPERTIES | CHEMISTRY, MULTIDISCIPLINARY | SPACE GAUSSIAN PSEUDOPOTENTIALS | MOLECULES | SURFACES
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 04/2014, Volume 136, Issue 13, pp. 5039 - 5046
The development of a stable, functional electrolyte is urgently required for fast-charging and high-voltage lithium-ion batteries as well as next-generation... 
CELLS | LI-ION | MOLECULAR-DYNAMICS | SURFACE-FILM FORMATION | XPS | CAPABILITY | INTERCALATION | CHEMISTRY, MULTIDISCIPLINARY | SPACE GAUSSIAN PSEUDOPOTENTIALS | GRAPHITE ELECTRODE | CHALLENGES | Lithium cells | Research | Properties | Acetonitrile
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 01/2014, Volume 4, Issue 1, pp. 15 - 25
Journal Article
Physical Review Letters, ISSN 0031-9007, 07/2017, Volume 119, Issue 1, p. 016801
We develop a computationally efficient scheme to determine the potentials of zero charge (PZC) of metal-water interfaces with respect to the standard hydrogen... 
SINGLE-CRYSTAL ELECTRODES | CONSTANTS | PHYSICS, MULTIDISCIPLINARY | ENERGY-LEVELS | INTERFACES | DOUBLE-LAYER | ADSORPTION | SIMULATION | SPACE GAUSSIAN PSEUDOPOTENTIALS | WATER | SURFACES
Journal Article
Nature Communications, ISSN 2041-1723, 08/2016, Volume 7, Issue 1, pp. 12553 - 12553
Silicon constitutes 28% of the earth's mass. Its high abundance, lack of toxicity and low cost coupled with its electrical and optical properties, make silicon... 
HYDROGEN | ELECTRON-SPIN-RESONANCE | SOLAR-CELLS | PHOTOCATALYTIC REDUCTION | ROOM-TEMPERATURE HYDROSILYLATION | MULTIDISCIPLINARY SCIENCES | LITHIUM-ION BATTERIES | HIGH-CAPACITY | NANOWIRES | SPACE GAUSSIAN PSEUDOPOTENTIALS | HETEROCYCLIC CARBENE CATALYSTS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2005, Volume 122, Issue 1, p. 14515
The performance of density functional theory methods for the modeling of condensed aqueous systems is hard to predict and validation by ab initio molecular... 
CHEMISTRY, PHYSICAL | 1ST PRINCIPLES | GENERALIZED GRADIENT APPROXIMATION | SPACE GAUSSIAN PSEUDOPOTENTIALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 06/2011, Volume 83, Issue 23
We consider the problem of calculating the weak and strong topological indices in noncentrosymmetric time-reversal (T) invariant insulators. In 2D we use a... 
WANNIER FUNCTIONS | INSULATORS | PHYSICS, CONDENSED MATTER | PHASE | SINGLE DIRAC CONE | ENERGY-BANDS | SOLIDS | SURFACE | BI2TE3 | SPACE GAUSSIAN PSEUDOPOTENTIALS | HGTE QUANTUM-WELLS
Journal Article
Computer Physics Communications, ISSN 0010-4655, 08/2016, Volume 205, pp. 106 - 131
Journal Article
Crystal Growth & Design, ISSN 1528-7483, 06/2016, Volume 16, Issue 6, pp. 3353 - 3358
The nucleation of calcium phosphates, the main inorganic component of bone and tooth tissues, is thought to proceed by aggregation of prenucleation clusters... 
CLUSTERS | MATERIALS SCIENCE, MULTIDISCIPLINARY | LIQUID WATER | K-EDGE | CRYSTALLOGRAPHY | NUCLEATION | DENSITY-FUNCTIONAL THEORY | HYDROXYAPATITE | CHEMISTRY, MULTIDISCIPLINARY | SPACE GAUSSIAN PSEUDOPOTENTIALS | PRINCIPLES
Journal Article