Guide for Atomic Force Microscopy Image Analysis To Discriminate Heteroatoms in Aromatic Molecules
Percy Zahl,Yunlong Zhang +1 more
TLDR
In this article, it is shown that Heteroatoms are essential for functional groups in organic structures and are complementary to hydrocarbon molecules in reactivities and properties, but it is still a challenge to quickly iden...Abstract:
Heteroatoms are essential for functional groups in organic structures and are complementary to hydrocarbon molecules in reactivities and properties. However, it is still a challenge to quickly iden...read more
Citations
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Real-space identification of intermolecular bonding with atomic force microscopy
TL;DR: In this article, a real-space visualization of the formation of hydrogen bonding in 8-hydroxyquinoline (8-hq) molecular assemblies on a Cu(111) substrate, using noncontact atomic force microscopy (NC-AFM).
Journal ArticleDOI
Overview of Asphaltene Nanostructures and Thermodynamic Applications
Bruno Schuler,Yunlong Zhang,Fang Liu,Andrew E. Pomerantz,A. Ballard Andrews,Leo Gross,Vincent Pauchard,Sanjoy Banerjee,Oliver C. Mullins +8 more
TL;DR: In this article, asphaltene science had been hindered by many significant uncertainties regarding molecular weight, molecular structure, and nanocolloidal characteristics in laboratory solvents and crud.
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Mechanisms of Asphaltene Aggregation: Puzzles and a New Hypothesis
TL;DR: In petroleum science, asphaltenes are well-known as the most refractory fraction of crude oil and remain infamous for problems in production, transportation, and refining processes as discussed by the authors.
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Replacing hybrid density functional theory: motivation and recent advances
TL;DR: In this article, a review summarizes the tradeoffs between over-delocalization and under-binding in DFT and introduces six modern attempts to go beyond them while maintaining hybrid DFT's relatively low computational cost: DFT+U, self-interaction corrections, localized orbital scaling corrections, local hybrid functionals, real-space nondynamical correlation, and our rung-3.5 approach.
Journal ArticleDOI
Petroleum pitch: Exploring a 50-year structure puzzle with real-space molecular imaging
Pengcheng Chen,Jordan N. Metz,Anthony S. Mennito,Shamel S. Merchant,Stuart Smith,Michael Siskin,Steven P. Rucker,David C. Dankworth,J. Douglas Kushnerick,Nan Yao,Yunlong Zhang +10 more
TL;DR: This paper applied real-space single molecule imaging non-contact atomic force microscopy to obtain exact structures of individual molecules, and compared the results from other characterization techniques to validate some of the previously hypothesized average structures.
References
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Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
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Nucleus-Independent Chemical Shifts: A Simple and Efficient Aromaticity Probe
Paul von Ragué Schleyer,Christoph Maerker,Alk Dransfeld,Haijun Jiao,Nicolaas J. R. van Eikema Hommes +4 more
TL;DR: The use of absolute magnetic shieldings, computed at ring centers with available quantum mechanics programs, are proposed as a new aromaticity/antiaromaticity criterion to establish NICS as an effective aromaticity criterion.
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The Chemical Structure of a Molecule Resolved by Atomic Force Microscopy
TL;DR: Imaging of molecules with unprecedented atomic resolution is demonstrated by probing the short-range chemical forces with use of noncontact atomic force microscopy, and shows that Pauli repulsion is the source of the atomic resolution, whereas van der Waals and electrostatic forces only add a diffuse attractive background.
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