TY - BOOK AU - Wolter, Mario AB - Charge transport and charge transfer (CT) capabilities of deoxyribonucleic acid (DNA) are investigated. A QM/MM multi-scale framework is applied to calculate the CT capabilities of DNA under conditions resembling the experimental setup. The simulations are able to explain and predict the outcome of experiments and therefore make suggestions in advance. Based on the findings, suitable DNA sequences can be opted for the design of DNA-based devices as nano-scale electronic elements. DO - 10.5445/KSP/1000036065 ID - OAPEN ID: 35184 KW - Charge Transfer KW - Molecular Dynamics KW - Charge Transport KW - Quantum Mechanics KW - DNA L1 - https://www.ksp.kit.edu/9783731500827 LA - English LK - https://directory.doabooks.org/handle/20.500.12854/43023 PB - KIT Scientific Publishing PY - 2013 SN - 9783731500827 TI - Charge Transport in DNA - Insights from Simulationsnull ER -