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The Journal of Chemical Physics|January 21, 2023
TBMaLT, a flexible toolkit for combining tight-binding and machine learningA McSloy, G Fan, W Sun, et al.
Angewandte Chemie (International Ed. in English)|September 5, 2023
Improved Electrocatalytic Activity and Stability by Single Iridium Atoms on Iron-based Layered Double Hydroxides for Oxygen EvolutionJing Cao, Tong Mou, Bingbao Mei, et al.
Nanoscale|September 24, 2013
Signatures in vibrational and UV-visible absorption spectra for identifying cyclic hydrocarbons by graphene fragmentsYan Meng, Qi Wu, Lei Chen, et al.
Small (Weinheim an Der Bergstrasse, Germany)|September 14, 2011
Evidence for Fe(2+) in wurtzite coordination: iron doping stabilizes ZnO nanoparticlesJianping Xiao, Agnieszka Kuc, Suman Pokhrel, et al.
The Journal of Physical Chemistry. A|January 20, 2006
Structural evolution of anionic silicon clusters SiN (20 <or= N <or= 45)Jaeil Bai, Li-Feng Cui, Jinlan Wang, et al.
Nano Letters|August 6, 2024
Giant Enhancement of Hole Mobility for 4H-Silicon Carbide through Suppressing Interband Electron-Phonon ScatteringJianshi Sun, Shouhang Li, Zhen Tong, et al.
Advanced Science (Weinheim, Baden-Wurttemberg, Germany)|November 26, 2024
Engineering Magnetic Heterostructures with Synergistic Regulation of Charge-Transfer and Spin-Ordering for Enhanced Water OxidationChongyan Hao, Yang Wu, Xiaobo Zheng, et al.
Psychopathology|February 15, 2013
The German translation and validation of the scale for the assessment of thought, language and communication: a factor analytic studyArne Nagels, Mirjam Stratmann, Sayed Ghazi, et al.
Journal of Chemical Theory and Computation|December 4, 2015
Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method:  Sc, Ti, Fe, Co, and NiGuishan Zheng, Henryk A Witek, Petia Bobadova-Parvanova, et al.
The Journal of Chemical Physics|July 23, 2004
Excitations, optical absorption spectra, and optical excitonic gaps of heterofullerenes. I. C60, C59N+, and C48N12: theory and experimentRui-Hua Xie, Garnett W Bryant, Guangyu Sun, et al.
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