Results 31 to 40 of about 663,691 (274)

Theoretical study of the effect of coordination environment on the activity of metal macrocyclic complexes as electrocatalysts for oxygen reduction

iScience, 2022
Summary: Transition metal macrocyclic complexes are appealing catalysts for electrochemical oxygen reduction reaction (ORR). Here, we perform first-principles calculations to gain a comprehensive understanding on the structure-property relationship of ...
Ziqi Tian, Yuan Wang, Yanle Li, Ge Yao, Qiuju Zhang, Liang Chen   +5 more
doaj   +1 more source

Scattering resonances as viscosity limits [PDF]

, 2015
Using the method of complex scaling we show that scattering resonances of $ - \Delta + V $, $ V \in L^\infty_{\rm{c}} ( \mathbb R^n ) $, are limits of eigenvalues of $ - \Delta + V - i \epsilon x^2 $ as $ \epsilon \to 0+ $.
Zworski, Maciej
core  

A synthetic benzoxazine dimer derivative targets c‐Myc to inhibit colorectal cancer progression

Molecular Oncology, EarlyView.
Benzoxazine dimer derivatives bind to the bHLH‐LZ region of c‐Myc, disrupting c‐Myc/MAX complexes, which are evaluated from SAR analysis. This increases ubiquitination and reduces cellular c‐Myc. Impairing DNA repair mechanisms is shown through proteomic analysis.
Nicharat Sriratanasak, Bodee Nutho, Worawat Wattanathana, Narumon Phaonakrop, Bunnatut Panasawatwong, Katharina Erlenbach‐Wuensch, Sittiruk Roytrakul, Regine Schneider‐Stock, Pithi Chanvorachote   +8 more
wiley   +1 more source

Recent advances in developing multiscale descriptor approach for the design of oxygen redox electrocatalysts

iScience, 2023
Summary: Oxygen redox electrocatalysis is the crucial electrode reaction among new-era energy sources. The prerequisite to rationally design an ideal electrocatalyst is accurately identifying the structure-activity relationship based on the so-called ...
Dantong Zhang, Qi Zhang, Chao Peng, Zhi Long, Guilin Zhuang, Denis Kramer, Sridhar Komarneni, Chunyi Zhi, Dongfeng Xue   +8 more
doaj   +1 more source

Computational characterization and prediction of metal-organic framework properties [PDF]

, 2015
In this introductory review, we give an overview of the computational chemistry methods commonly used in the field of metal-organic frameworks (MOFs), to describe or predict the structures themselves and characterize their various properties, either at ...
Coudert, François-Xavier, Fuchs, Alain H.   +1 more
core   +1 more source

Aggressive prostate cancer is associated with pericyte dysfunction

Molecular Oncology, EarlyView.
Tumor‐produced TGF‐β drives pericyte dysfunction in prostate cancer. This dysfunction is characterized by downregulation of some canonical pericyte markers (i.e., DES, CSPG4, and ACTA2) while maintaining the expression of others (i.e., PDGFRB, NOTCH3, and RGS5).
Anabel Martinez‐Romero, Ane Martinez‐Larrinaga, Joaquim Grego‐Bessa, Saioa Garcia‐Longarte, Hielke van Splunder, Ianire Astobiza, Amaia Ercilla, Laura Bozal‐Basterra, Isabel Mendizabal, Pilar Villacampa, Arkaitz Carracedo, Mariona Graupera   +11 more
wiley   +1 more source

Cyclooctyne-based reagents for uncatalyzed click chemistry: A computational survey [PDF]

, 2009
With the goal of identifying alkyne-like reagents for use in click chemistry, but without Cu catalysts, we used B3LYP density function theory (DFT) to investigate the trends in activation barriers for the 1,3-dipolar cycloadditions of azides with various
Chenoweth, David, Chenoweth, Kimberly, Goddard, William A. III   +2 more
core   +1 more source

Nuclear Structure Calculations with Coupled Cluster Methods from Quantum Chemistry

, 2004
We present several coupled-cluster calculations of ground and excited states of 4He and 16O employing methods from quantum chemistry. A comparison of coupled cluster results with the results of exact diagonalization of the hamiltonian in the same model ...
Bartlett, Coester, Coester, Crawford, D.J. Dean, Dean, Dean, G. Hagen, Guardiola, Hagen, Heisenberg, Helgaker, Hjorth-Jensen, Id Betan, J.R. Gour, K. Kowalski, Kowalski, Kowalski, Kowalski, Kowalski, Kucharski, Kümmel, M. Hjorth-Jensen, M. Włoch, Michel, Monkhorst, Navrátil, Navrátil, Navrátil, P. Piecuch, Paldus, Piecuch, Piecuch, Piecuch, Piecuch, Pieper, Stanton, T. Papenbrock, Čížek, Čížek   +39 more
core   +1 more source

Convection and chemistry effects in CVD: A 3-D analysis for silicon deposition [PDF]

, 1989
The computational fluid dynamics code FLUENT has been adopted to simulate the entire rectangular-channel-like (3-D) geometry of an experimental CVD reactor designed for Si deposition.
Chait, A., Gokoglu, S. A., Kuczmarski, M. A., Tsui, P.   +3 more
core   +3 more sources

Improving PARP inhibitor efficacy in bladder cancer without genetic BRCAness by combination with PLX51107

Molecular Oncology, EarlyView.
Clinical trials on PARP inhibitors in urothelial carcinoma (UC) showed limited efficacy and a lack of predictive biomarkers. We propose SLFN5, SLFN11, and OAS1 as UC‐specific response predictors. We suggest Talazoparib as the better PARP inhibitor for UC than Olaparib.
Jutta Schmitz, Anna L. Bartkowiak, Michael Rose, Nora Kolks, Patrick Petzsch, Vandana Solanki, Anne Stoffel, Bianca Faßbender, Leandra Lepping, Julka Volkamer, Karl Köhrer, Marc Seifert, Tokameh Mahmoudi, Tahlita C. M. Zuiverloon, Günter Niegisch, Michèle J. Hoffmann   +15 more
wiley   +1 more source