نتایج جستجو برای: atomic charges

تعداد نتایج: 111098  

2009
Lamine Cissé Alphonse Tine Léopold Kaboré Adama Saba

The mass spectrometry of a number of 6-substituted coumarins was studied in the context of correlating fragmentation pathways and electronic charges of atoms performed by AM1 semiempirical method. The atomic charges of atoms are found to be good predictors of the fragmentation pathways.

2017
Jarod J. Wolffis

..................................................................................................................................................... iii Acknowledgements .................................................................................................................................... iv List of Tables ..............................................................................

Journal: :Journal of molecular biology 2002
Binqing Q Wei Walter A Baase Larry H Weaver Brian W Matthews Brian K Shoichet

Prediction of interaction energies between ligands and their receptors remains a major challenge for structure-based inhibitor discovery. Much effort has been devoted to developing scoring schemes that can successfully rank the affinities of a diverse set of possible ligands to a binding site for which the structure is known. To test these scoring functions, well-characterized experimental syst...

2011
T. Hynninen A. S. Foster C. Barth

In this work, we present non-contact atomic force microscopy (nc-AFM) and Kelvin probe force microscopy (KPFM) simulations of the (001) surface of silver and supported MgO thin films. From the calculated force spectroscopy, we predict atomic resolution at tip-surface distances of less than 5 Å. For KPFM, we study the influence of charges localized on either the tip or on the surface on the Kelv...

2017
Seongsu Kim Tae Yun Kim Kang Hyuck Lee Tae-Ho Kim Francesco Arturo Cimini Sung Kyun Kim Ronan Hinchet Sang-Woo Kim Christian Falconi

Gates can electrostatically control charges inside two-dimensional materials. However, integrating independent gates typically requires depositing and patterning suitable insulators and conductors. Moreover, after manufacturing, gates are unchangeable. Here we introduce tunnelling triboelectrification for localizing electric charges in very close proximity of two-dimensional materials. As repre...

2004
Casey P. Kelly Christopher J. Cramer

We have recently developed a new class IV charge model for calculating partial atomic charges in molecules. The new model, called Charge Model 3 (CM3), was parameterized for calculations on molecules containing H, Li, C, N, O, F, Si, S, P, Cl, and Br by Hartree-Fock theory and by hybrid density functional theory (HDFT) based on the modified Perdew-Wang density functional with several basis sets...

Journal: Journal of Nanoanalysis 2019

This study investigates the separation based on adsorption of the binary gas mixture of hydrogen withbiogas (gases: CO2, CH4, O2, N2) and inert gases (gases: He, Ne, and Ar) using single-walled ((7,7), (15,15),(29,29), (44,44), (58,58) and (73,73) SWBNNTs), double-walled ((11,11)@(15,15), (7,7)@(22,22) DWBNNTs)and triple walled ((8,8)@(11,11)@(15,15) and (7,7)@(15,15)@(22,22) ...

2018

Fundamental discoveries made by Ehrenhaft F [1], and also experimental and theoretical studies the author of this article [2-5] are showed that magnetic charges (magnetic spinor particles) are real structural components of atoms and substance. Namely magnetic charges are immediate sources of all magnetic fields and magnetic manifestations in Nature. Magnetic charges together with electrical cha...

2018
Zvonimir B. Maksic Kresimir Rupnik

The notion of formal atomic charges in molecules is probably the most debated issue in quantum chemistry. Although atomic charge can not be rigorously defined in a unique way, conclusive evidence is given here which shows that it provides semiquantitative information about a number of molecular properties in a very simple and transparent way. In particular, the calculations of ESCA chemical shi...

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