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Journal of Computational Chemistry|March 13, 2003
Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: applications to structural and energetic analysisMarcus Elstner, Qiang Cui, Petra Munih, et al.
The Journal of Physical Chemistry Letters|May 9, 2022
Anomalously Isotropic Electron Transport and Weak Electron-Phonon Interactions in Hexagonal Noble MetalsShouhang Li, Zhen Tong, Cheng Shao, et al.
The Journal of Physical Chemistry Letters|October 17, 2025
Ultrafast Spin Dynamics in 2D Fully Compensated Ferrimagnets: A Time-Dependent Ab Initio StudyShuo Li, Ran Wang, Thomas Frauenheim, et al.
Epilepsy & Behavior : E&B|March 28, 2020
Outcome of CBT-based multimodal psychotherapy in patients with psychogenic nonepileptic seizures: A prospective naturalistic studyKirsten Labudda, Michael Frauenheim, Inga Miller, et al.
The Journal of Physical Chemistry. A|February 16, 2019
Simulation of Impulsive Vibrational SpectroscopyFederico J Hernández, Franco P Bonafé, Bálint Aradi, et al.
The Journal of Physical Chemistry. B|July 26, 2006
Theoretical study of the interaction between selected adhesives and oxide surfacesThomas Krüger, Marc Amkreutz, Peter Schiffels, et al.
Physical Review Letters|March 24, 2005
New type of charged defect in amorphous chalcogenidesS I Simdyankin, T A Niehaus, G Natarajan, et al.
The Journal of Physical Chemistry Letters|July 20, 2018
Fully Atomistic Real-Time Simulations of Transient Absorption SpectroscopyFranco P Bonafé, Federico J Hernández, Bálint Aradi, et al.
The Journal of Chemical Physics|July 23, 2004
A global investigation of excited state surfaces within time-dependent density-functional response theoryM Wanko, M Garavelli, F Bernardi, et al.
ACS Nano|May 3, 2011
Highly conductive boron nanotubes: transport properties, work functions, and structural stabilitiesViktor Bezugly, Jens Kunstmann, Bernhard Grundkötter-Stock, et al.
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