Results 31 to 40 of about 940,670 (332)
Semiquantal analysis of hydrogen bond [PDF]
The Journal of Chemical Physics, 2006 The semiquantal time-dependent Hartree (SQTDH) theory is applied to the coupled Morse and modified Lippincott-Schroeder (LS) model potentials of hydrogen bond. The structural correlation between the heavy atoms distance and the proton position, the geometric isotope effect, the energy of hydrogen bond formation, and the proton vibrational frequency ...
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Analysis of bonded elastic blocks
Mathematical and Computer Modelling, 2002 zbMATH Open Web Interface contents unavailable due to conflicting licenses.
Banks, H. T., Pinter, G. A., Yeoh, O. H.
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Bond Bundle Analysis of Ketosteroid Isomerase
The Journal of Physical Chemistry B, 2022 Bond bundle analysis is used to investigate enzymatic catalysis in the ketosteroid isomerase (KSI) active site. We identify the unique bonding regions in five KSI systems, including those exposed to applied oriented electric fields and those with amino acid mutations, and calculate the precise redistribution of electron density that accompanies either ...
Timothy R. Wilson +3 more
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Dispersion-mediated steering of organic adsorbates on a precovered silicon surface
Beilstein Journal of Organic Chemistry, 2018 The chemistry of organic adsorbates on surfaces is often discussed in terms of Pauli repulsion as limiting factor regarding the packing of molecules. Here we show that the attractive part of the van der Waals potential can be similarly decisive.
Lisa Pecher +2 more
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Experimental and Theoretical Evidence for Nitrogen-Fluorine Halogen Bonding in Silver-Initiated Radical Fluorinations [PDF]
, 2019 We report experimental and computational evidence for nitrogen–fluorine halogen bonding in Ag(I)-initiated radical C–H fluorinations. Simple pyridines form [N–F–N]+ halogen bonds with Selectfluor to facilitate single-electron reduction by catalytic Ag ...
Baker, Sarah I +4 more
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Viscoelastic Analysis of Adhesively Bonded Joints [PDF]
Journal of Applied Mechanics, 1981 In this paper an adhesively bonded lap joint is analyzed by assuming that the adherends are elastic and the adhesive is linearly viscoelastic. After formulating the general problem a specific example for two identical adherends bonded through a three parameter viscoelastic solid adhesive is considered.
Delale, F., Erdogan, F.
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A numerical study on thermal bonding with preheating technique for polypropylene microfluidic device
e-Polymers, 2023 This study presents a method for producing microfluidic chips from polypropylene using a pre-heated bonding area and thermal bonding technology. ANSYS was utilized to investigate the effects of bonding parameters and microchannel deformation and predict ...
Almezgagi Esam Abdulrahman +3 more
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Local Spin Analysis and Chemical Bonding
Chemistry – A European Journal, 2013 AbstractThe electronic structure of main‐group diatomic molecules is discussed in the light of local spin analysis. A deep investigation into the origin of local spins and their coupling is presented. It is shown that the presence of significant local spins in bonded molecules flags deviations from the classical bonding prototypes.
Ramos-Cordoba Eloy +2 more
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Beilstein Journal of Organic Chemistry, 2015 Fifteen cyclic and acylic carbenes have been calculated with density functional theory at the BP86/def2-TZVPP level. The strength of the internal X→p(π) π-donation of heteroatoms and carbon which are bonded to the C(II) atom is estimated with the help of
Diego M. Andrada +3 more
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Materials & Design, 2021 Additive forging is a newly developed method to manufacture heavy forgings by using multilayer hot-compression bonding. However, the relationship between surface cleaning and bonding performance of bonded samples in the additive forging process is ...
Yong Zhao +8 more
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