Results 21 to 30 of about 299,162 (292)

The collapsed tetragonal phase as a strongly covalent and fully nonmagnetic state: persistent magnetism with interlayer As-As bond formation in Rh-doped Ca$_{0.8}$Sr$_{0.2}$Fe$_2$As$_2$ [PDF]

, 2017
A well-known feature of CaFe$_{2}$As$_{2}$-based superconductors is the pressure-induced collapsed tetragonal phase that is commonly ascribed to the formation of an interlayer As-As bond.
Al-Zein, A., Bednarcik, J., Cheng, J. G., Etter, M., Gegenwart, P., Glasbrenner, J. K., Gretarsson, H., Lafuerza, S., Manna, R. S., Scherer, W., Schmitz, D., Sun, J. P., Zhao, K.   +12 more
core   +1 more source

Mechanically activated rupture of single covalent bonds: evidence of force induced bond hydrolysis. [PDF]

, 2011
We have used temperature-dependent single molecule force spectroscopy to stretch covalently anchored carboxymethylated amylose (CMA) polymers attached to an amino-functionalized AFM cantilever. Using an Arrhenius kinetics model based on a Morse potential
Aktah, Alam, Alfred Kersch, Bakowies, Bershtein, Beyer, Beyer, Beyer, Blumberger, Boldyrev, Butt, Caruso, Cascella, Clausen-Schaumann, Cypryk, Davis, Del Bene, Dove, Dubinskaya, Dudko, Florin, Garcia-Manyes, Gaub, Grandbois, Guthrie, Hanke, Hauke Clausen-Schaumann, Hertl, Heymann, Hickenboth, Hinterdorfer, Iarlori, Iozzi, Konopka, Lantz, Lebedeva, Li, Liang, Lourderaj, Marszalek, Martin K. Beyer, Meyer, Moy, Park, Pelmenschikov, Pliego, Ribas-Arino, Ribas-Arino, Ribas-Arino, Rief, Rimstidt, Robinson, Schmidt, Schmidt, Schwaderer, Sebastian W. Schmidt, Slebocka-Tilk, Wiita, Xiao, Xiao, Xiong, Zahn   +61 more
core   +1 more source

The specific cleavage of lactone linkage to open-loop in cyclic lipopeptide during negative ESI tandem mass spectrometry: the hydrogen bond interaction effect of 4-ethyl guaiacol. [PDF]

PLoS ONE, 2014
Mass spectrometry is a valuable tool for the analysis and identification of chemical compounds, particularly proteins and peptides. Lichenysins G, the major cyclic lipopeptide of lichenysin, and the non-covalent complex of lichenysins G and 4 ...
Mengzhe Guo, Youlu Pan, Rong Zhang, Yang Cao, Jianzhong Chen, Yuanjiang Pan   +5 more
doaj   +1 more source

Oxygen-dependent bond formation with FIH regulates the activity of the client protein OTUB1

Redox Biology, 2019
Protein:protein interactions are the basis of molecular communication and are usually of transient non-covalent nature, while covalent interactions other than ubiquitination are rare.
Christina Pickel, Julia Günter, Amalia Ruiz-Serrano, Patrick Spielmann, Jacqueline-Alba Fabrizio, Witold Wolski, Daniel J. Peet, Roland H. Wenger, Carsten C. Scholz   +8 more
doaj   +1 more source

Charge Displacement Analysis—A Tool to Theoretically Characterize the Charge Transfer Contribution of Halogen Bonds

Molecules, 2020
Theoretical bonding analysis is of prime importance for the deep understanding of the various chemical interactions, covalent or not. Among the various methods that have been developed in the last decades, the analysis of the Charge Displacement function
Gianluca Ciancaleoni, Francesca Nunzi, Leonardo Belpassi   +2 more
doaj   +1 more source

Strength of the [Z–I···Hal]⁻ and [Z–Hal···I]⁻ Halogen Bonds: Electron Density Properties and Halogen Bond Length as Estimators of Interaction Energy

Molecules, 2021
Bond energy is the main characteristic of chemical bonds in general and of non-covalent interactions in particular. Simple methods of express estimates of the interaction energy, Eint, using relationships between Eint and a property which is easily ...
Maxim L. Kuznetsov
doaj   +1 more source

Ab-initio investigation of the covalent bond energies in the metallic covalent superconductor MgB2 and in AlB2

, 2001
The contributions of the covalent bond energies of various atom pairs to the cohesive energy of MgB2 and AlB2 are analysed with a variant of our recently developed energy-partitioning scheme for the density-functional total energy.
Gabriel Bester, Manfred Fähnle, P. Ravindran, S. Deng   +3 more
core   +1 more source

Octahedral Tilting in ACu3Ru4O12 (A=Na,Ca,Sr,La,Nd) [PDF]

, 2003
The perovskite-like compounds ACu3Ru4O12 (A=Na,Ca,Sr,La,Nd) are studied by means of density functional theory based electronic structure calculations using the augmented spherical wave (ASW) method.
Brown, Börnsen, Ebbinghaus, Eyert, Eyert, Eyert, Goodenough, Hoffmann, Homes, Labeau, Subramanian, Subramanian, U. Eckern, U. Schwingenschlögl, V. Eyert, Williams, Woodward, Woodward, Zeng   +18 more
core   +3 more sources

Stable and ordered amide frameworks synthesised under reversible conditions which facilitate error checking

Nature Communications, 2017
Irreversible bond formation in covalent organic frameworks leads to amorphous materials. Here, the authors show that crystalline and ultra-stable covalent amide frameworks can be accessed by devitrification of amorphous polyamide networks.
David Stewart, Dmytro Antypov, Matthew S. Dyer, Michael J. Pitcher, Alexandros P. Katsoulidis, Philip A. Chater, Frédéric Blanc, Matthew J. Rosseinsky   +7 more
doaj   +1 more source

Boronic Acid Group: A Cumbersome False Negative Case in the Process of Drug Design

Molecules, 2016
Herein we present, an exhaustive docking analysis considering the case of autotaxin (ATX). HA155, a small molecule inhibitor of ATX, is co-crystallized. In order to further extract conclusions on the nature of the bond formed between the ligands and the ...
Sotirios Katsamakas, Anastasios G. Papadopoulos, Dimitra Hadjipavlou-Litina   +2 more
doaj   +1 more source