Results 1 to 10 of about 386,628 (313)
Orbital-based bonding analysis in solids. [PDF]
Chem SciThe wave function remains central to understanding chemical bonding, with orbitals allowing to analyse various interactions most conveniently, as exemplified for molecular solids using the LOBSTER package extracting them from plane-wave calculations.
Müller PC +3 more
europepmc +4 more sources
Analysis of Disulfide Bond Formation [PDF]
Current Protocols in Protein Science, 1996 AbstractIn this unit, protocols are provided for detection of disulfide bond formation in cultures of intact cells and in an in vitro translation system containing isolated microsomes. First, the newly synthesized protein of interest is biosynthetically labeled with radioactive amino acids in a short pulse.
I, Braakman, D N, Hebert
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Noble Gas—Silicon Cations: Theoretical Insights into the Nature of the Bond
Molecules, 2022 The structure, stability, and bonding situation of some exemplary noble gas-silicon cations were investigated at the MP2/aVTZ level of theory. The explored species include the mono-coordinated NgSiX3+ (Ng = He-Rn; X = H, F, Cl) and NgSiF22+ (Ng = He-Rn),
Stefano Borocci +2 more
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Nature of the Hydrogen Bond Enhanced Halogen Bond
Molecules, 2021 The factors responsible for the enhancement of the halogen bond by an adjacent hydrogen bond have been quantitatively explored by means of state-of-the-art computational methods. It is found that the strength of a halogen bond is enhanced by ca.
Susana Portela, Israel Fernández
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Molecules, 2021 The structure, stability, and bonding character of some exemplary LAr and L-ArBeO (L = He, Ne, Ar, N2, CO, F2, Cl2, ClF, HF, HCl, NH3) were investigated by MP2 and coupled-cluster calculations, and by symmetry-adapted perturbation theory.
Stefano Borocci +2 more
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Molecules, 2021 The structure, stability, and bonding character of fifteen (Ng-H-Ng)+ and (Ng-H-Ng’)+ (Ng, Ng’ = He-Xe) compounds were explored by theoretical calculations performed at the coupled cluster level of theory.
Stefano Borocci +2 more
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NBO/NRT Two-State Theory of Bond-Shift Spectral Excitation
Molecules, 2020 We show that natural bond orbital (NBO) and natural resonance theory (NRT) analysis methods provide both optimized Lewis-structural bonding descriptors for ground-state electronic properties as well as suitable building blocks for idealized “diabatic ...
Yinchun Jiao, Frank Weinhold
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Research Progress of Bonding Agents and Their Performance Evaluation Methods
Molecules, 2022 Bonding agents are an important type of additive that are used to increase the interfacial interaction in propellants. A suitable bonding agent can prevent the dewetting between the oxidant and binder, and thus effectively improve the mechanical ...
Junyan Gan +7 more
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Tạp chí Khoa học Đại học Huế: Khoa học Tự nhiên, 2020 In this work, a theoretical study for platinum(II)-8-hydroxyquinoline-tetrylene complexes [{PtCl–C9H6NO}–NHEPh] (Pt–EPh) is carried out for the first time by using the density functional theory (DFT).
Huynh Thi Phuong Loan +2 more
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Nanomaterials, 2022 An analysis method for the detectability of defects on the TC4 (Ti-6Al-4V) diffusion bonding interface was proposed in this study. First, a semi-analytical model of the liquid–solid coupling acoustic field with attenuation characteristics was constructed.
Lichen Teng, Zhenggan Zhou
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