Results 171 to 180 of about 3,461 (198)

Following the Molecular Mechanism for the NH₃+ LiH → LiNH₂+ H₂Chemical Reaction: A Study Based on the Joint Use of the Quantum Theory of Atoms in Molecules (QTAIM) and Noncovalent Interaction (NCI) Index

The Journal of Physical Chemistry A, 2014
The molecular mechanism for the NH3 + LiH → LiNH2 + H2 reaction has been elucidated by the combined use of quantum theory of atoms in molecules (QTAIM) and noncovalent interactions (NCI) index. The topology of the electron density, obtained by QTAIM/NCI, is able to identify the evolution of strong and weak interactions, recovering the bonding patterns ...
Andres, Juan, Berski, Slawomir, Contreras García, Julia, González Navarrete, Patricio   +3 more
openaire   +3 more sources

Virial theorem in the Kohn–Sham density-functional theory formalism: Accurate calculation of the atomic quantum theory of atoms in molecules energies [PDF]

Journal of Chemical Physics, 2009
A new approach for computing the atom-in-molecule [quantum theory of atoms in molecule (QTAIM)] energies in Kohn-Sham density-functional theory is presented and tested by computing QTAIM energies for a set of representative molecules. In the new approach,
Juan I Rodríguez, Paul W Ayers, Andreas W Gotz   +2 more
exaly   +2 more sources

Two-step emergence: the quantum theory of atoms in molecules as a bridge between quantum mechanics and molecular chemistry

Foundations of Chemistry, 2020
By moving away from the traditional reductionist reading of the quantum theory of atoms in molecules (QTAIM), in this paper we analyze the role played by QTAIM in the relationship between molecular chemistry and quantum mechanics from an emergentist ...
Cherif F Matta, Olimpia Lombardi, Matta Cherif F   +2 more
exaly   +2 more sources

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Revisiting the foundations of quantum theory of atoms in molecules (QTAIM): The variational procedure and the zero‐flux conditions

International Journal of Quantum Chemistry, 2008
AbstractA rigorous mathematical procedure is proposed in order to employ the variational apparatus in “Quantum theory of atoms in molecules.” This mathematical procedure is free from the previously reported mathematical obstacles. Although it is possible to apply the Schrödinger's variational procedure to derive the putative net zero‐flux condition, no
Payam Nasertayoob, Shant Shahbazian
openaire   +1 more source

Inter- and Intramolecular Bonding in 1,3,5-Triamino-2,4,6-trinitrobenzene: An Experimental and Theoretical Quantum Theory of Atoms in Molecules (QTAIM) Analysis

Crystal Growth & Design, 2017
Chemical bonding in the triclinic phase of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) has been analyzed based on the experimental electron density derived from X-ray diffraction data obtained at 20 K. The results have been compared with those from solid state theoretical calculations.
Zhijie Chua, Christopher G. Gianopoulos, Bartosz Zarychta, Elizabeth A. Zhurova, Vladimir V. Zhurov, A. Alan Pinkerton   +5 more
openaire   +2 more sources

Natural Bond Orbital (NBO) and Quantum Theory of Atoms in Molecules (QTAIM) Analyses of Iron-Substituted Borirene and Boryl Isomers

Russian Journal of Inorganic Chemistry, 2019
In this study, natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) analyses have been used to illustrate structure and bonding in iron aminoborirene complex [(η5-C5H5)(OC)2Fe{μ-BN(SiH3)2C=C}Ph] (closed-isomer) and its isomer boryl complex [(η5-C5H5)(OC)2FeBN(SiH3)2C≡CPh] (open-isomer).
Mina Iranpour, Reza Fazaeli, Mirabdolah Seyed Sadjadi, Mohammad Yousefi   +3 more
openaire   +1 more source

Do the Neighboring Residues in a Polypeptide Affect the Electron Distribution of an Amino Acid Significantly? A Quantitative Study Using the Quantum Theory of Atoms in Molecules (QTAIM).

ChemInform, 2006
AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Luis Lorenzo, María J. González-Moa, Marcos Mandado, Ricardo A. Mosquera   +3 more
openaire   +2 more sources

On the connections between the quantum theory of atoms in molecules (QTAIM) and density functional theory (DFT): a letter from Richard F. W. Bader to Lou Massa

Structural Chemistry, 2017
A 31-year-old letter from Professor Richard F. W. Bader to Professor Lou Massa outlining the connections between the quantum theory of atoms in molecules (QTAIM) and density functional theory (DFT) especially with regard to the first Hohenberg-Kohn theorem is brought to light.
openaire   +1 more source

Review for "High-throughput quantum theory of atoms in molecules (QTAIM) for geometric deep learning of molecular and reaction properties"

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Coarse Graining and the Quantum Theory of Atoms in Molecules

Synthese Library, 2022
Olimpia Lombardi, Cherif F Matta, Lombardi Olimpia   +2 more
exaly