Results 71 to 80 of about 24,900 (287)

Near‐Infrared Emitting Lanthanide Catecholate Giant Single Crystals – Morphology Control and Photon Down‐Conversion

Advanced Functional Materials, EarlyView.
Controlled syntheses of lanthanide coordination polymers based on the dihydroxybenzoquinone (DHBQ) organic linker afforded large single crystals of Ln‐DHBQ CPs (Ln = Yb, Nd). A novel structural variant of Yb‐DHBQ is identified by means of single crystal diffraction analysis.
Marina I. Schönherr, Alexander Biewald, Andre Mähringer, Thaddäus J. Koller, Peter Mayer, Markus Döblinger, Achim Hartschuh, Dana D. Medina   +7 more
wiley   +1 more source

Exploring compound suitability and employing DFT calculations, molecular docking, and dynamics simulation to investigate potent compounds from podophyllum medicinal plants for breast cancer therapy

Bulletin of the National Research Centre
Background Breast cancer, one of the most often diagnosed malignancies worldwide, continues to take countless women's lives. Its treatment usually involves targeting the human estrogen receptor alpha (ERα).
Srinivasarao Mande, Lalitha Repudi, Sanchari Goswami, P. Kumar Nallasivan, Kumaraswamy Gandla   +4 more
doaj   +1 more source

Compositional optimization of hard-magnetic phases with machine-learning models

, 2018
Machine Learning (ML) plays an increasingly important role in the discovery and design of new materials. In this paper, we demonstrate the potential of ML for materials research using hard-magnetic phases as an illustrative case. We build kernel-based ML
Elsässer, Christian, Krugel, Georg, Körner, Wolfgang, Möller, Johannes J., Urban, Daniel F.   +4 more
core   +1 more source

Fast‐Responding O2 Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76)

Advanced Functional Materials, EarlyView.
Luminescent MOF‐76 materials based on Eu(III) and mixed Eu(III)/Y(III) show rapid and reversible changes in emission intensity in response to O2 with very short response times. The effect is based on triplet quenching of the linker ligands that act as photosensitizers. Average emission lifetimes of a few milliseconds turn out to be mostly unaffected by
Zhenyu Zhao, Christian Weinberger, Jakob Steube, Matthias Bauer, Martin Brehm, Michael Tiemann   +5 more
wiley   +1 more source

Electroactive Metal–Organic Frameworks for Electrocatalysis

Advanced Functional Materials, EarlyView.
Electrocatalysis is crucial in sustainable energy conversion as it enables efficient chemical transformations. The review discusses how metal–organic frameworks can revolutionize this field by offering tailorable structures and active site tunability, enabling efficient and selective electrocatalytic processes.
Irena Senkovska, Yutong Luo, Ruyan Zhao, Jianjun Zhang, Mingchao Wang, Xinliang Feng, Eike Brunner, Stefan Kaskel   +7 more
wiley   +1 more source

On‐Surface Indigo‐Based Bimolecular Coordination Networks with Programmable Regular or Vitreous Structure

Advanced Functional Materials, EarlyView.
A previously unreported coordination motif stabilising single Fe atoms by indigo chelation and pyridyl coordination on Au(111) has been revealed. By using planar tritopic pyridyl linkers (TPyB), extended 2D porous networks of indigo3(TPyB)2Fe6 form. These networks can be crystalline or vitreous and offer an environment where individual coordination ...
Hongxiang Xu, Ritam Chakraborty, Biao Yang, Dennis Meier, Joachim Reichert, Svetlana Klyatskaya, Mario Ruben, Shobhana Narasimhan, Johannes V. Barth, Anthoula C. Papageorgiou   +9 more
wiley   +1 more source

Photoswitching Conduction in Framework Materials

Advanced Functional Materials, EarlyView.
This mini‐review summarizes recent advances in state‐of‐the‐art proton and electron conduction in framework materials that can be remotely and reversibly switched on and off by light. It discusses the various photoswitching conduction mechanisms and the strategies employed to enhance photoswitched conductivity.
Helmy Pacheco Hernandez, Stefan Hecht, Wolfgang Wenzel, Lars Heinke, Mariana Kozlowska   +4 more
wiley   +1 more source

A Structure-Activity Relationship (SAR) Study of Neolignan Compounds with Anti-schistosomiasis Activity

Journal of the Brazilian Chemical Society, 2002
A set of eighteen neolignan derivative compounds with anti-schistosomiasis activity was studied by using the quantum mechanical semi-empirical method PM3 and other theoretical methods in order to calculate selected molecular properties (variables or ...
Alves Claúdio N., Macedo Luiz G. M. de, Honório Káthia M., Camargo Ademir J., Santos Lourival S., Jardim Iselino N., Barata Lauro E. S., Silva Albérico B. F. da   +7 more
doaj  

Discrete Fourier Transform Improves the Prediction of the Electronic Properties of Molecules in Quantum Machine Learning

, 2019
High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials.
Tchagang, Alain, Valdés, Julio
core   +1 more source

Anabolic and androgenic activities of 19-nor-testosterone steroids: QSAR study using quantum and physicochemical molecular descriptors

The Journal of Steroid Biochemistry and Molecular Biology, 2011
Quantitative structure-activity relationship (QSAR) study of 19-nor-testosterone steroids family was performed using quantum and physicochemical molecular descriptors. The quantum-chemical descriptors were calculated using semiempirical calculations. The descriptor values were statistically correlated using multi-linear regression analysis.
Álvarez-Ginarte, Y. M., Montero-Cabrera, L. A., García de la Vega, J. M., Noheda Marín, Pedro, Marrero-Ponce, Yovani, Ruiz-Garcia, J. A.   +5 more
openaire   +3 more sources