Results 31 to 40 of about 422,052 (292)

Model study of the electron-phonon coupling in graphene; relative importance of intraband and interband scattering

, 2016
The aim of this model study of the electron-phonon coupling in graphene was to find out about the relative importance of the inter- and intraband scattering and which phonon modes are the most active.
Hellsing, B., Samuelsson, L., Toren, H.
core   +1 more source

High-Order Harmonic Generation and Molecular Orbital Tomography: Characteristics of Molecular Recollision Electronic Wave Packets

, 2008
We investigate the orientation dependence of molecular high-order harmonic generation (HHG) both numerically and analytically. We show that the molecular recollision electronic wave packets (REWPs) in the HHG are closely related to the ionization ...
Chen, Yanjun., Li, Yan., Liu, Jie., Yang, Shiping.   +3 more
core   +1 more source

Structure, MESP and HOMO-LUMO study of 10-Acetyl- 10H-phenothiazine 5-oxide using vibrational spectroscopy and quantum chemical methods

Bibechana, 2012
In this communication, we have presented the geometry optimization, complete vibrational study with potential energy distribution (PED) and frontier orbital energy gap for the 10-Acetyl-10H-phenothiazine 5-oxide (APTZ) molecule using ab initio Hartree ...
Bhawani Datt Joshi, Poonam Tandon, Sudha Jain   +2 more
doaj   +3 more sources

A methionine‐lined active site governs carbocation stabilization and product specificity in a bacterial terpene synthase

FEBS Letters, EarlyView.
This study reveals a unique active site enriched in methionine residues and demonstrates that these residues play a critical role by stabilizing carbocation intermediates through novel sulfur–cation interactions. Structure‐guided mutagenesis further revealed variants with significantly altered product profiles, enhancing pseudopterosin formation. These
Marion Ringel, Carl P. O. Helmer, Shani Zev, Ronja Driller, Emily Buhr, Markus Reinbold, Renana Schwartz, Gabriel Foley, Mikael Boden, Daniel Garbe, Gerhard Schenk, Dan Thomas Major, Bernhard Loll, Thomas Brück   +13 more
wiley   +1 more source

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

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

Maraviroc attenuates orbital remodeling, inflammation, and lipid dysregulation in a murine model of thyroid eye disease associated with Graves’ disease

Frontiers in Endocrinology
BackgroundGraves’ disease (GD) is an autoimmune condition that can extend beyond the thyroid, leading to thyroid eye disease (TED), a disorder marked by orbital inflammation and tissue remodeling.MethodsWe explored the therapeutic potential of maraviroc,
Fahimeh Hashemi Arani, Anne Gulbins, Mareike Horstmann, Insa Nolte, Anke Daser, Nikolaos E. Bechrakis, J Paul Banga, Erich Gulbins, Anja Eckstein, Gina-Eva Görtz   +9 more
doaj   +1 more source

Density functional theory studies on molecular structure, vibrational spectra, AIM, HOMO-LUMO, electronic properties, and NBO analysis of benzoic acid monomer and dimer

Vietnam Journal of Science, Technology and Engineering, 2023
In this study, the molecular structure, vibrational frequencies, and atom-in-molecule (AIM) analysis of the benzoic acid monomer and dimer were investigated.
Tan Trung Truong, Phuong Dong Nguyen, Thi Ngan Nguyen, Thi Thu Thuy Le, Ngoc Huong Nguyen   +4 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

C2α‐carbanion‐protonating glutamate discloses tradeoffs between substrate accommodation and reaction rate in actinobacterial 2‐hydroxyacyl‐CoA lyase

FEBS Open Bio, EarlyView.
Enzymes of the 2‐hydroxyacyl‐CoA lyase group catalyze the condensation of formyl‐CoA with aldehydes or ketones. Thus, by structural adaptation of active sites, practically any pharmaceutically and industrially important 2‐hydroxyacid could be biotechnologically synthesized. Combining crystal structure analysis, active site mutations and kinetic assays,
Michael Zahn, Barbara Seroka, Ryszard Lazny, Zenon Lotowski, Thore Rohwerder   +4 more
wiley   +1 more source