@misc{HofmannYuFolseetal., author = {Hofmann, Timo and Yu, Ted H. and Folse, Michael and Weinhardt, Lothar and B{\"a}r, Marcus and Zhang, Yufeng and Merinov, Boris V. and Myers, Deborah J. and Goddard, William A. and Heske, Clemens}, title = {Reply to "Comment on 'Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications'"}, series = {Journal of Physical Chemistry : C}, volume = {117}, journal = {Journal of Physical Chemistry : C}, number = {13}, issn = {1932-7455}, pages = {6916 -- 6917}, language = {en} } @misc{VagiannisZhangBudagagaetal., author = {Vagiannis, Dimitrios and Zhang, Yu and Budagaga, Youssif and Novotna, Eva and Skarka, Adam and Kammerer, Sarah and K{\"u}pper, Jan-Heiner and Hofman, Jakub}, title = {Alisertib shows negligible potential for perpetrating pharmacokinetic drug-drug interactions on ABCB1, ABCG2 and cytochromes P450, but acts as dual-activity resistance modulator through the inhibition of ABCC1 transporter}, series = {Toxicology and Applied Pharmacology}, volume = {Vol. 434}, journal = {Toxicology and Applied Pharmacology}, issn = {0041-008X}, doi = {10.1016/j.taap.2021.115823}, pages = {13}, language = {en} } @misc{MoZhangYuetal., author = {Mo, Xingyin and Zhang, Yue and Yu, Chenjie and Deng, Min and Tang, Mingshu and H{\"u}nger, Klaus-J{\"u}rgen and Fournier, Benoit}, title = {Investigation of alkali-silica reaction inhibited by new lithium compound}, series = {ACI Materials Journal}, volume = {1}, journal = {ACI Materials Journal}, number = {107}, issn = {0889-325x}, pages = {37 -- 41}, language = {en} } @misc{HofmannYuFolseetal., author = {Hofmann, Timo and Yu, Ted H. and Folse, Michael and Weinhardt, Lothar and B{\"a}r, Marcus and Zhang, Yufeng and Merinov, Boris V. and Myers, Deborah J. and Goddard, William A. and Heske, Clemens}, title = {Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d‑Band Energies of Metals for Catalytic Applications}, series = {The Journal of Physical Chemistry : C}, volume = {116}, journal = {The Journal of Physical Chemistry : C}, number = {45}, issn = {1932-7455}, pages = {24016 -- 24026}, abstract = {The valence band structures (VBS) of eight transition metals (Fe, Co, Ni, Cu, Pd, Ag, Pt, Au) were investigated by photoelectron spectroscopy (PES) using He I, He II, and monochromatized Al Kα excitation. The influence of final states, photoionization cross-section, and adsorption of residual gas molecules in an ultrahigh vacuum environment are discussed in terms of their impact on the VBS. We find that VBSs recorded with monochromatized Al Kα radiation are most closely comparable to the ground state density of states (DOS) derived from quantum mechanics calculations. We use the Al Kα-excited PES measurements to correct the energy scale of the calculated ground-state DOS to approximate the "true" ground-state d-band structure. Finally, we use this data to test the d-band center model commonly used to predict the electronicproperty/ catalytic-activity relationship of metals. We find that a simple continuous dependence of activity on d-band center position is not supported by our results (both experimentally and computationally).}, language = {en} } @misc{VagiannisBudagagaMorelletal., author = {Vagiannis, Dimitrios and Budagaga, Youssif and Morell, Anselm and Zhang, Yu and Novotna, Eva and Skarka, Adam and Kammerer, Sarah and K{\"u}pper, Jan-Heiner and Hanke, Ivo and Rozkoš, Tom{\´a}š and Hofman, Jakub}, title = {Tepotinib Inhibits Several Drug Efflux Transporters and Biotransformation Enzymes: The Role in Drug-Drug Interactions and Targeting Cytostatic Resistance In Vitro and Ex Vivo}, series = {International Journal of Molecular Sciences}, volume = {22}, journal = {International Journal of Molecular Sciences}, number = {21}, issn = {1422-0067}, doi = {10.3390/ijms222111936}, language = {en} }