Quantum-Mechanical Investigations of Noncovalent Interactions of Carbon Materials

NCImilano, a Fortran90 code for applying the reduced density gradient (RDG) descriptor to a real-space study of noncovalent interactions, is presented. This code has been specifically designed for the X-ray charge density community, as it can deal with both gas-phase and solid-state electron densities as evaluated by popular multipolar (XD2006) and Gaussian-based quantum mechanical (Gaussian03/09,CRYSTAL) computational platforms. Moreover, it implements for the first time the possibility of plotting energy densities over RDG isosurfaces.

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A perspective on quantum mechanics and chemical concepts in describing noncovalent interactions

Physical Chemistry Chemical Physics ◽

10.1039/c8cp06786d ◽

2018 ◽

Vol 20 (48) ◽

pp. 30076-30082 ◽

Cited By ~ 62

Author(s):

Timothy Clark ◽

Jane S. Murray ◽

Peter Politzer

Keyword(s):

Quantum Mechanics ◽

Charge Transfer ◽

Mathematical Modelling ◽

Noncovalent Interactions ◽

Physical Reality ◽

Quantum Mechanical ◽

Quantum Mechanical Calculations ◽

Resonance Theory ◽

Chemical Concepts ◽

Octet Rule

Since quantum mechanical calculations do not typically lend themselves to chemical interpretation, analyses of bonding interactions depend largely upon models (the octet rule, resonance theory, charge transfer, etc.). This sometimes leads to a blurring of the distinction between mathematical modelling and physical reality.

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Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications

Chemical Reviews ◽

10.1021/acs.chemrev.5b00584 ◽

2016 ◽

Vol 116 (9) ◽

pp. 5301-5337 ◽

Cited By ~ 141

Author(s):

Anders S. Christensen ◽

Tomáš Kubař ◽

Qiang Cui ◽

Marcus Elstner

Keyword(s):

Noncovalent Interactions ◽

Quantum Mechanical ◽

Mechanical Methods

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Three-dimensional distribution of ribulose-1, 5-bisphosphate carboxylase/oxygemase during the early development of proplastids in dark-grown Euglena cells transferred to an inorganic medium

Proceedings, annual meeting, Electron Microscopy Society of America ◽

10.1017/s0424820100162090 ◽

1990 ◽

Vol 48 (3) ◽

pp. 906-907

Author(s):

Tomoko Ehara ◽

Shuji Sumida ◽

Tetsuaki Osafune ◽

Eiji Hase

Keyword(s):

Cell Suspension ◽

Euglena Gracilis ◽

Carbon Materials ◽

Three Dimensional ◽

Peripheral Region ◽

Plastid Development ◽

Bisphosphate Carboxylase ◽

Inorganic Medium ◽

Ribulose 1 ◽

Dimensional Distribution

As shown previously, Euglena cells grown in Hutner’s medium in the dark without agitation accumulate wax as well as paramylum, and contain proplastids showing no internal structure except for a single prothylakoid existing close to the envelope. When the cells are transferred to an inorganic medium containing ammonium salt and the cell suspension is aerated in the dark, the wax was oxidatively metabolized, providing carbon materials and energy 23 for some dark processes of plastid development. Under these conditions, pyrenoid-like structures (called “pro-pyrenoids”) are formed at the sites adjacent to the prolamel larbodies (PLB) localized in the peripheral region of the proplastid. The single prothylakoid becomes paired with a newly formed prothylakoid, and a part of the paired prothylakoids is extended, with foldings, in to the “propyrenoid”. In this study, we observed a concentration of RuBisCO in the “propyrenoid” of Euglena gracilis strain Z using immunoelectron microscopy.

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