Results 61 to 70 of about 24,900 (287)

Prediction of the Atomization Energy of Molecules Using Coulomb Matrix and Atomic Composition in a Bayesian Regularized Neural Networks

, 2019
Exact calculation of electronic properties of molecules is a fundamental step for intelligent and rational compounds and materials design. The intrinsically graph-like and non-vectorial nature of molecular data generates a unique and challenging machine ...
A Mauri, AK Rappé, D Xue, DJC MacKay, DJC Mackay, DJC Mackay, FR Burden, G Hugh, G Montavon, K Hansen, KA Aho, Kishore K. Reddy, LC Blum, M Rupp, M Rupp, OA Lilienfeld Von, R Guha, SJ Gorzynski   +17 more
core   +1 more source

NanoMOF‐Based Multilevel Anti‐Counterfeiting by a Combination of Visible and Invisible Photoluminescence and Conductivity

Advanced Functional Materials, EarlyView.
This study presents novel anti‐counterfeiting tags with multilevel security features that utilize additional disguise features. They combine luminescent nanosized Ln‐MOFs with conductive polymers to multifunctional mixed‐matrix membranes and powder composites. The materials exhibit visible/NIR emission and matrix‐based conductivity even as black bodies.
Moritz Maxeiner, Ruben Maile, Murat Cuvalli, Andreas Wolf, Ayisha Komal, Robert Oestreich, Christoph Janiak, Karl Mandel, Alexander Knebel, Klaus Müller‐Buschbaum   +9 more
wiley   +1 more source

Quantum Chemical (QC) Calculations and Linear Solvation Energy Relationships (LSER): Hydrogen-Bonding Calculations with New QC-LSER Molecular Descriptors

Liquids
A new method, based on quantum chemical calculations, is proposed for the thermodynamically consistent reformulation of QSPR-type Linear Free-Energy Relationship (LFER) models.
Costas Panayiotou
doaj   +1 more source

Identification of Electronic and Structural Descriptors of Adenosine Analogues Related to Inhibition of Leishmanial Glyceraldehyde-3-Phosphate Dehydrogenase

Molecules, 2013
Quantitative structure–activity relationship (QSAR) studies were performed in order to identify molecular features responsible for the antileishmanial activity of 61 adenosine analogues acting as inhibitors of the enzyme glyceraldehyde 3-phosphate ...
Norka B. H. Lozano, Rafael F. Oliveira, Karen C. Weber, Kathia M. Honorio, Rafael V. Guido, Adriano D. Andricopulo, Albérico B. F. Da Silva   +6 more
doaj   +1 more source

Atomic-scale representation and statistical learning of tensorial properties

, 2019
This chapter discusses the importance of incorporating three-dimensional symmetries in the context of statistical learning models geared towards the interpolation of the tensorial properties of atomic-scale structures.
Alred J. M., Bartók A. P., Bartók A. P., Bartók A. P., Behler J., Bereau T., Bereau T., Braams B. J., Brockherde F., Calderon C. E., Ceriotti M., Chandrasekaran A., Christensen A. S., De S., Glielmo A., Glielmo A., Grisafi A., Grisafi A., Hättig C., Jain A., Kaufmann K., Kondor R., Li Z., Liang C., Musil F., Shapeev A., Stone A. J., Ward L., Weinert U., Wilkins D. M., Willatt M. J., Willatt M. J., Williams C. K. I., Yuan Y., Zhang L.   +34 more
core   +1 more source

Biodegradable and Recyclable Luminescent Mixed‐Matrix‐Membranes, Hydrogels, and Cryogels based on Nanoscale Metal‐Organic Frameworks and Biopolymers

Advanced Functional Materials, EarlyView.
The study presents biodegradable and recyclable mixed‐matrix membranes (MMMs), hydrogels, and cryogels using luminescent nanoscale metal‐organic frameworks (nMOFs) and biopolymers. These bio‐nMOF‐MMMs combine europium‐based nMOFs as probes for the status of the materials with the biopolymers agar and gelatine and present alternatives to conventional ...
Moritz Maxeiner, Julian Burkhart, Kateryna Borysova, Chiara Mazzariol, Klaus Müller‐Buschbaum   +4 more
wiley   +1 more source

Modulating Two‐Photon Absorption in a Pyrene‐Based MOF Series: An In‐Depth Investigation of Structure–Property Relationships

Advanced Functional Materials, EarlyView.
This study investigates H4TBAPy‐based metal–organic frameworks (MOFs) ‐ NU‐1000, NU‐901, SrTBAPy, and BaTBAPy ‐ for multiphoton absorption (MPA) performance. It observes topology‐dependent variations in the 2PA cross‐section, with BaTBAPy exhibiting the highest activity.
Simon N. Deger, Helmy Pacheco Hernandez, Yang Cui, Hongxing Hao, Vanessa Ramm, David C. Mayer, Khai‐Nghi Truong, Roland A. Fischer, Jürgen Hauer, Mariana Kozlowska, Alexander Pöthig   +10 more
wiley   +1 more source

A Simple and Robust Model for Predicting the Reduction Potential of Quinones Family; Electrophilicity Index Effect

International Journal of Electrochemical Science, 2012
This paper describes a procedure revealing the relationship between quantum chemical indices and electronic descriptors as independent variables and half-wave potential (E1/2) of quinones family as a dependent variable.
A. Beheshti, P. Norouzi, M.R. Ganjali
doaj   +1 more source

Demonstration of an All‐Optical AND Gate Mediated by Photochromic Molecules

Advanced Functional Materials, EarlyView.
A logic AND gate that runs on photons is demonstrated. It relies on two spatially separated photochromic molecules that work in tandem. Abstract The realization of a photonic logic AND gate, i.e. a logic AND gate that runs on photons rather than electrons, and where all steps are controlled by light, is demonstrated. In a proof‐of‐principle experiment,
Heyou Zhang, Max Gießübel, Pankaj Dharpure, Andrea Albert, Vira Niestierkina, Paul Mulvaney, Mukundan Thelakkat, Jürgen Köhler   +7 more
wiley   +1 more source

Correlation Between Inhibition Efficiency and Chemical Structure of Some Amino Acids on the Corrosion of Armco Iron in Molar HCl

International Journal of Electrochemical Science, 2013
Weight loss measurement and various electrochemical AC and DC corrosion monitoring techniques are performed at 308 K using Armco iron specimens immersed in 1M HCl solution in the presence and absence of various amino acids (methionine, cysteine, cystine,
A. Aouniti, K.F. Khaled, B. Hammouti
doaj   +1 more source