Results 51 to 60 of about 4,874,213 (359)

Orbital Interaction Mechanisms of Conductance Enhancement and Rectification by Dithiocarboxylate Anchoring Group

, 2006
We study computationally the electron transport properties of dithiocarboxylate terminated molecular junctions. Transport properties are computed self-consistently within density functional theory and nonequilibrium Green's functions formalism.
Akkerman H. B., Aviram A., Basch H., Brandbyge M., Guo X., Joachim C., Ke S.-H., Ke S.-H., Kim B., Li X., Li Z., Metzger R. M., Nitzan A., Perdew J. P., Perdew J. P., Siaj M., Taylor J., Tivanski A. V., Troullier N., Tulevski G. S., Venkataraman L., Xue Y.   +21 more
core   +1 more source

PYCR1 inhibition in bone marrow stromal cells enhances bortezomib sensitivity in multiple myeloma cells by altering their metabolism

Molecular Oncology, EarlyView.
This study investigated how PYCR1 inhibition in bone marrow stromal cells (BMSCs) indirectly affects multiple myeloma (MM) cell metabolism and viability. Culturing MM cells in conditioned medium from PYCR1‐silenced BMSCs impaired oxidative phosphorylation and increased sensitivity to bortezomib.
Inge Oudaert, Lauren van den Broecke, Osman Aksoy, Judith Lind, Sonia Vallet, Arne Van der Vreken, Gamze Ates, Ann Massie, Ken Maes, Kim De Veirman, Elke De Bruyne, Karin Vanderkerken, Klaus Podar, Eline Menu   +13 more
wiley   +1 more source

Density functional theory study on the relationship between electronic structure and flotation performance of xanthogen formates

工程科学学报, 2015
The density functional theory(DFT) was applied to investigate the geometric and electronic structures of a series of xanthogen formates. According to the Klopman's generalized perturbation theory,the relationship between the flotation performance of ...
CAO Fei, SUN Chuan-yao, WANG Hua-jun, CHEN Fei-wu   +3 more
doaj   +1 more source

Rocking motion induced charging of C60 on h-BN/Ni(111)

, 2004
One monolayer of C60 on one monolayer of hexagonal boron nitride on nickel is investigated by photoemission. Between 150 and 250 K the work function decreases and the binding energy of the highest occupied molecular orbital (HOMO) increases by approx ...
A. P. Seitsonen, C. Cepek, J. Osterwalder, J. Osterwalder, M. Kiguchi, M. Muntwiler, T. Greber, T. Greber, W. Auwärter   +8 more
core   +1 more source

Adaptaquin is selectively toxic to glioma stem cells through disruption of iron and cholesterol metabolism

Molecular Oncology, EarlyView.
Adaptaquin selectively kills glioma stem cells while sparing differentiated brain cells. Transcriptomic and proteomic analyses show Adaptaquin disrupts iron and cholesterol homeostasis, with iron chelation amplifying cytotoxicity via cholesterol depletion, mitochondrial dysfunction, and elevated reactive oxygen species.
Adrien M. Vaquié, Davod R. Shah, Eliane E. S. Brechbühl, Michael McNicholas, Zhaoyang Xu, John H. Stockley, Laura Morcom, Diana Gold Diaz, Gemma C. Girdler, Rachel V. Seear, Gabriel Balmus, Rajiv R. Ratan, Harry Bulstrode, James A. Nathan, Manav Pathania, Kevin M. Brindle, David H. Rowitch   +16 more
wiley   +1 more source

Hybrid Local Molecular Orbital: Molecular Orbital Calculations for Open Shell Systems

Journal of Chemical Theory and Computation, 2018
In this work we discuss first applications of the local molecular orbital:molecular orbital (LMOMO) scheme on open-shell systems, focusing on the advantages of isolating the orbital space of (or near) metal centers. We have used as a benchmark ligand exchange reactions, discussing the multireference character observed in local and canonical ...
Milica Feldt, Ricardo A. Mata
openaire   +3 more sources

Excitation, two-center interference and the orbital geometry in laser-induced nonsequential double ionization of diatomic molecules

, 2011
We address the influence of the molecular orbital geometry and of the molecular alignment with respect to the laser-field polarization on laser-induced nonsequential double ionization of diatomic molecules for different molecular species, namely $\mathrm{
Augstein, B. B., Faria, C. Figueira de Morisson, Shaaran, T.   +2 more
core   +1 more source

ab initio modeling of open systems: charge transfer, electron conduction, and molecular switching of a C_{60} device [PDF]

, 2000
We present an {\it ab initio} analysis of electron conduction through a $C_{60}$ molecular device. Charge transfer from the device electrodes to the molecular region is found to play a crucial role in aligning the lowest unoccupied molecular orbital ...
A. P. Jauho, A. Yazdani, B. G. Wang, B. G. Wang, C. C. Wan, C. Joachim, C. Joachim, C. Roland, D. Porath, D. R. Hamann, E. Emberly, G. Taraschi, H. J. Choi, H. Mehrez, Hong Guo, J. Chen, J. K. Gimzewski, J. L. Mozos, J. W. G. Wildoer, J. Wang, J. Wang, Jeremy Taylor, Jian Wang, M. A. Reed, M. Brandbyge, M. Di Ventra, N. D. Lang, N. D. Lang, P. L. Pernas, P. Ordejón, S. Datta, S. J. Tans, S. N. Yaliraki, S. Sanvito, Y. J. Wang, Y. Xue, Y. Xue   +36 more
core   +2 more sources

Transcriptional network analysis of PTEN‐protein‐deficient prostate tumors reveals robust stromal reprogramming and signs of senescent paracrine communication

Molecular Oncology, EarlyView.
Combining PTEN protein assessment and transcriptomic profiling of prostate tumors, we uncovered a network enriched in senescence and extracellular matrix (ECM) programs associated with PTEN loss and conserved in a mouse model. We show that PTEN‐deficient cells trigger paracrine remodeling of the surrounding stroma and this information could help ...
Ivana Rondon‐Lorefice, Jose I. Lopez, Aitziber Ugalde‐Olano, Maite Zufiaurre, Ianire Astobiza, Natalia Martin‐Martin, Laura Bozal‐Basterra, Saioa Garcia‐Longarte, Amaia Zabala‐Letona, Sofia Rey, Aida Santos‐Martin, Miguel Unda, Ana Loizaga‐Iriarte, Mariona Graupera, Paolo Nuciforo, Arkaitz Carracedo, Isabel Mendizabal   +16 more
wiley   +1 more source

Molecular-orbital representation of generic flat-band models

, 2019
We develop a framework to describe a wide class of flat-band models, with and without a translational symmetry, by using "molecular orbitals" introduced in the prior work (HATSUGAI Y. and MARUYAMA I., \textit{EPL}, \textbf{95}, (2011) 20003).
Hatsugai, Yasuhiro, Mizoguchi, Tomonari
core   +1 more source