Results 41 to 50 of about 40,114 (276)

Theoretical Study of the Geometry of Dibenzoazepine Analogues

Molecules, 2022
The geometry of dibenzoazepine analogues—typical multifunctional drugs—was investigated to find the geometrical parameters sensitive to the substitution of the central seven-membered ring.
Małgorzata Szymańska, Irena Majerz
doaj   +1 more source

Inter-cluster reactivity of Metallo-aromatic and anti-aromatic Compounds and Their Applications in Molecular Electronics: A Theoretical Investigation

, 2005
Local reactivity descriptors such as the condensed local softness and Fukui function have been employed to investigate the inter-cluster reactivity of the metallo-aromatic (Al4Li- and Al4Na-) and anti-aromatic (Al4Li4 and Al4Na4) compounds.
Aromaticity, Chako S., Chandra A. K., Chen Z., Curioni A., Curioni A., Datta A., De Proft F., De Proft F., For, Fowler P. W., Fowler P. W., Geerlings P., Haskal E. I., Havenith R. W. A., Hohenberg K., Kido J., Krishnamurty S., Kumar V., Kuznetsov A. E., Kuznetsov A. E., Kuznetsov A. E., Kuznetsov A. E., Kuznetsov A. E., Kuznetsov A. E., Kuznetsov A. E., Li X., Li X., Lowdin P. O., Lowdin P. O., Mendez F., Nembach E., Nguyen L. T., Parr R. G., Parr R. G., Parr R. G., Parr R. G., Parr R. G., Pearson R. G., Pearson R. G., Pearson R. G., Perdew J. P., Ritter S. K., Roy R. K., Schmidt M. W., Shetty S., Shetty S., Tang J. X., Yang W., Yang W., Zhai H. J., Zhai H. J., Zhang Y.   +52 more
core   +1 more source

The biogeochemistry of carbon across a gradient of streams and rivers within the Congo Basin [PDF]

, 2014
Dissolved organic carbon (DOC) and inorganic carbon (DIC and pCO2), lignin biomarkers and the optical properties of dissolved organic matter (DOM) were measured in a gradient of streams and rivers within the Congo Basin (Republic of Congo), with the aim ...
Aerts, Aiken, Aitkenhead, Alin, Aufdenkampe, Battin, Benner, Bouillon, Brunet, Bwangoy, Cole, Cory, Coynel, Davidson, Del Vecchio, Fellman, Goñi, Goñi, Hamilton, Hedges, Hedges, Hedges, Helms, Hernes, Hernes, Hernes, Hernes, Hernes, Hernes, Hernes, Hood, Johnson, Johnson, Koenig, Laporte, Laraque, Mann, Mayorga, Mayorga, McKnight, Mladenov, O'Donnell, Pellerin, Pellerin, Pinney, Richey, Richey, Richey, Sanderman, Spencer, Spencer, Spencer, Spencer, Spencer, Spencer, Spencer, Spencer, Striegl, Wang, Wang, Ward, Weishaar, Weiss, Wilson, Worrall, Yamashita, Yamashita   +66 more
core   +1 more source

Trimetallic Chalcogenide Species: Synthesis, Structures, and Bonding

Molecules, 2022
In an attempt to isolate boron-containing tri-niobium polychalcogenide species, we have carried out prolonged thermolysis reactions of [Cp*NbCl4] (Cp* = ɳ5-C5Me5) with four equivalents of Li[BH2E3] (E = Se or S). In the case of the heavier chalcogen (Se),
Sourav Kar, Debipada Chatterjee, Jean-François Halet, Sundargopal Ghosh   +3 more
doaj   +1 more source

Comparative study of the electron conduction in azulene and naphthalene [PDF]

, 2008
We have studied the feasibility of electron conduction in azulene molecule and compared with that in its isomer naphthalene. We have used non-equilibrium Green's function formalism to measure the current in our systems as a response of the external ...
Dutta, Sudipta, Lakshmi, S., Pati, Swapan K.   +2 more
core   +2 more sources

Noncomparative scaling of aromaticity through electron itinerancy

AIP Advances, 2015
Aromaticity is a multidimensional concept and not a directly observable. These facts have always stood in the way of developing an appropriate theoretical framework for scaling of aromaticity. In the present work, a quantitative account of aromaticity is
Satadal Paul, Tamal Goswami, Anirban Misra   +2 more
doaj   +1 more source

Why 1,2‑quinone derivatives are more stable than their 2,3‑analogues? [PDF]

, 2015
In this work, we have studied the relative stability of 1,2- and 2,3-quinones. While 1,2-quinones have a closed-shell singlet ground state, the ground state for the studied 2,3-isomers is open-shell singlet, except for 2,3-naphthaquinone that has a ...
Dominikowska, Justyna, Krygowski, Tadeusz M., Palusiak, Marcin, Poater, Jordi, Solà, Miquel, Stasyuk, Olga A., Szatylowicz, Halina   +6 more
core   +2 more sources

Cell wall target fragment discovery using a low‐cost, minimal fragment library

FEBS Letters, EarlyView.
LoCoFrag100 is a fragment library made up of 100 different compounds. Similarity between the fragments is minimized and 10 different fragments are mixed into a single cocktail, which is soaked to protein crystals. These crystals are analysed by X‐ray crystallography, revealing the binding modes of the bound fragment ligands.
Kaizhou Yan, Mathew Stanley, Olawale Raimi, Andrew T. Ferenbach, Helge C Dorfmueller, Daan M. F. van Aalten   +5 more
wiley   +1 more source

The principle underlying antiaromaticity

, 2019
Aromaticity is one of the most widely used chemical concepts. Current definitions are purely phenomenological and relate symmetry, reactive stability and the occurence of molecular diamagnetic response currents.
Berger, Raphael J. F., Viel, Alexandre
core   +1 more source

Calpain small subunit homodimerization is robust and calcium‐independent

FEBS Letters, EarlyView.
Calpains dimerize via penta‐EF‐hand (PEF) domains. Using single‐molecule force spectroscopy, we measured the strength and kinetics of PEF–PEF homodimer binding. The interaction is robust, shows a transient conformational step before dissociation, and remains largely insensitive to Ca2+.
Nesha May O. Andoy, Trina Dykstra‐MacPherson, Mathias A. Bell, Peter L. Davies, Ruby May A. Sullan   +4 more
wiley   +1 more source