A Density Functional Theory- and Atoms in Molecules-based Study of NiNTA and NiNTPA Complexes toward Physical Properties Controlling their Stability. A New Method of Computing a Formation Constant

The heterofullerenes C59X (X = B, N, Al, Si, P, Ga, Ge, and As) were investigated by quantum chemistry calculations based on density functional theory. These hybrid cages can be seen as doping the buckminsterfullerene by heteroatom substitution. The geometrical structures, relative stabilities, electronic properties, vibrational frequencies, dielectric constants, and aromaticities of the doped cages were studied systemically and compared with those of the pristine C60cage. It is found that the doped cages with different heteroatoms exhibit various electronic, vibrational, and aromatic properties. These results imply the possibility to modulate the physical properties of these fullerene-based materials by tuning substitution elements.

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Molecular and Spectroscopic Insights into a Metal Salt-Based Deep Eutectic Solvent: A Combined Quantum Theory of Atoms in Molecules, Noncovalent Interaction, and Density Functional Theory Study

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c07809 ◽

2021 ◽

Author(s):

Dhirendra Kumar Mishra ◽

Gopinadhanpillai Gopakumar ◽

Gopal Pugazhenthi ◽

Cherukuri Venkata Siva Brahmmananda Rao ◽

Sivaraman Nagarajan ◽

...

Keyword(s):

Density Functional Theory ◽

Quantum Theory ◽

Density Functional ◽

Metal Salt ◽

Deep Eutectic Solvent ◽

Noncovalent Interaction ◽

Atoms In Molecules ◽

Density Functional Theory Study ◽

Functional Theory

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Density functional theory based study of the physical properties of cesium based cubic halide perovskites CsHgX 3 (X═F and Cl)

International Journal of Energy Research ◽

10.1002/er.7321 ◽

2021 ◽

Author(s):

Muhammad Arif ◽

Ali H. Reshak ◽

Shams U. Zaman ◽

Mudasser Husain ◽

Nasir Rahman ◽

...

Keyword(s):

Density Functional Theory ◽

Physical Properties ◽

Density Functional ◽

Functional Theory ◽

Halide Perovskites

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Principal physical properties of GaN/AlN multiquantum well systems determined by density functional theory calculations

Journal of Applied Physics ◽

10.1063/1.4805057 ◽

2013 ◽

Vol 113 (19) ◽

pp. 193706 ◽

Cited By ~ 18

Author(s):

Pawel Strak ◽

Pawel Kempisty ◽

Maria Ptasinska ◽

Stanislaw Krukowski

Keyword(s):

Density Functional Theory ◽

Physical Properties ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Multiquantum Well

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Towards a density functional theory of molecular fragments. What is the shape of atoms in molecules?

Revista de la Academia Colombiana de Ciencias Exactas Físicas y Naturales ◽

10.18257/raccefyn.960 ◽

2020 ◽

Vol 44 (170) ◽

pp. 269-279

Author(s):

Victor H. Chávez ◽

Adam Wasserman

Keyword(s):

Density Functional Theory ◽

Schrödinger Equation ◽

Schrodinger Equation ◽

Density Functional ◽

Computational Cost ◽

Atoms In Molecules ◽

Electronic Density ◽

Functional Theory ◽

New Methods ◽

The Cost

In some sense, quantum mechanics solves all the problems in chemistry: The only thing one has to do is solve the Schrödinger equation for the molecules of interest. Unfortunately, the computational cost of solving this equation grows exponentially with the number of electrons and for more than ~100 electrons, it is impossible to solve it with chemical accuracy (~ 2 kcal/mol). The Kohn-Sham (KS) equations of density functional theory (DFT) allow us to reformulate the Schrödinger equation using the electronic probability density as the central variable without having to calculate the Schrödinger wave functions. The cost of solving the Kohn-Sham equations grows only as N3, where N is the number of electrons, which has led to the immense popularity of DFT in chemistry. Despite this popularity, even the most sophisticated approximations in KS-DFT result in errors that limit the use of methods based exclusively on the electronic density. By using fragment densities (as opposed to total densities) as the main variables, we discuss here how new methods can be developed that scale linearly with N while providing an appealing answer to the subtitle of the article: What is the shape of atoms in molecules?

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