Results 161 to 170 of about 5,423 (180)

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.
Chérif F. Matta
exaly   +4 more sources

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
openalex   +2 more sources

The two-component quantum theory of atoms in molecules (TC-QTAIM): tensor formulation and its implications

Theoretical Chemistry Accounts, 2013
In this contribution, the tensor formulation of the two-component quantum theory of atoms in molecules is addressed in detail. The subsystem hypervirial and the regional atomic theorems are presented in their local forms enabling one to introduce the tensor formulation easily.
Mohammad Goli, Shant Shahbazian
openalex   +2 more sources

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

  +11 more sources

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, Maria J. Gonzalez Mao, Marcos Mandado, Ricardo A. Mosquera   +3 more
  +5 more sources

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 Zhurov, A. Alan Pinkerton   +5 more
openalex   +3 more sources

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 ...
Juán Andrés, Sławomir Berski, Julia Contreras‐García, Patricio González‐Navarrete   +3 more
openalex   +3 more sources

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

  +5 more sources

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

Santiago Vargas, Winston Gee, Anastassia N. Alexandrova   +2 more
openalex   +2 more sources

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Molybdenum disulfide monolayer electronic structure information as explored using density functional theory and quantum theory of atoms in molecules

Applied Surface Science, 2021
Nicholas Dimakis, Sanju Gupta
exaly