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Applied physics letters, ISSN 1077-3118, 2009, Volume 95, Issue 23, pp. 232105 - 232105-3
The adsorption of several common gas molecules over boron-, nitrogen-, aluminum-, and sulfur-doped graphene was theoretically studied using density-functional... 
SENSORS | WALLED CARBON NANOTUBES | PHYSICS, APPLIED
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 10/2013, Volume 135, Issue 41, pp. 15353 - 15363
The in-depth understanding of the molecular mechanisms regulating the water oxidation catalysis is of key relevance for the rationalization and the design of... 
PHOSPHATE | ELECTROSYNTHESIS | MOLECULAR-DYNAMICS | DEFECTS | OXIDE | APPROXIMATION | SPECTROSCOPY | NEUTRAL PH | WATER OXIDATION CATALYSTS | CHEMISTRY, MULTIDISCIPLINARY | ELECTRONIC-STRUCTURE | Quantum Theory | Catalysis | Cobalt - chemistry | Molecular Dynamics Simulation | Oxygen - chemistry | Water - chemistry | Oxygen | Chemical properties | Research | Catalysts | Chemical synthesis | Cobalt
Journal Article
Reviews of modern physics, ISSN 1539-0756, 2001, Volume 73, Issue 2, pp. 515 - 562
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the... 
LATTICE-DYNAMICAL PROPERTIES | NORM-CONSERVING PSEUDOPOTENTIALS | PHYSICS, MULTIDISCIPLINARY | III-V-SEMICONDUCTORS | 2ND-ORDER RAMAN-SPECTRA | INTERATOMIC FORCE-CONSTANTS | BORN EFFECTIVE CHARGES | LINEAR-RESPONSE CALCULATIONS | RANGE COULOMB INTERACTION | GENERALIZED GRADIENT APPROXIMATION | AB-INITIO CALCULATION
Journal Article