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The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations
Theoretical Chemistry Accounts, 2012The foundations of the two-component quantum theory of atoms in molecules (TC-QTAIM) are addressed in this contribution. In this regard, the theory is presented in an axiomatic manner and the main theorems describing regional properties of atoms in molecules are considered in detail.
Shant Shahbazian, Mohammad Goli
exaly +2 more sources
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
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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
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 +5 more
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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 +5 more
openaire +2 more sources
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 +3 more
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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 +3 more
openaire +1 more source
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 +3 more
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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 +3 more
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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 +3 more
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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 +3 more
openaire +2 more sources
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.
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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
Coarse Graining and the Quantum Theory of Atoms in Molecules
Synthese Library, 2022Chérif F. Matta, Olimpia Lombardi
exaly
Quantum theory of planar four‐atom reactions
Journal of Chemical Physics, 1994Julian Echave, David Clary
exaly