On the structural, electronic, and optical properties of L-histidine crystal: a DFT study
F. A. R. Pereira, A. Macedo-Filho, A. M. Silva, Nilton Ferreira Frazão, R.G. Sarmento, K. A. L. Lima, J. J. S. Melo, M. L. Pereira Junior, Luiz Antônio Ribeiro, V. N. Freire
Topics & Concepts
CASTEPDensity functional theoryPseudopotentialBand gapvan der Waals forceCrystal (programming language)HistidineChemistryMaterials scienceComputational chemistryMolecular physicsCrystallographyCondensed matter physicsPhysicsOptoelectronicsMoleculeOrganic chemistryProgramming languageEnzymeComputer scienceNonlinear Optical Materials ResearchCrystallography and molecular interactionsEnzyme Structure and Function