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- Noa Marom, Robert A DiStasio, +5 authors Alexandre Tkatchenko
- Angewandte Chemie
- 2013

The adsorption of molecules to the surface of carbon nanostructures opens a new field of hybrid systems with distinct and controllable properties. We present a microscopic study of the optical absorption in carbon nanotubes functionalized with molecular spiropyran photoswitches. The switching process induces a change in the dipole moment leading to a… (More)

- Franz Knuth, Christian Carbogno, Viktor Atalla, Volker Blum, Matthias Scheffler
- Computer Physics Communications
- 2015

We derive and implement the strain derivatives of the total energy of solids, i.e., the analytic stress tensor components, in an all-electron, numeric atom-centered orbital based density-functional formalism. We account for contributions that arise in the semilocal approximation (LDA/GGA) as well as in the generalized Kohn-Sham case, in which a fraction of… (More)

- Changwon Park, Viktor Atalla, Sean Smith, Mina Yoon
- ACS applied materials & interfaces
- 2017

Charge transfer between an electron donor and an electron acceptor is widely accepted as being independent of their relative configurations if the interaction between them is weak; however, the limit of this concept for an interacting system has not yet been well established. Our study of prototypical electron donor-acceptor molecules,… (More)

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