Quantum theory of atoms in molecules (QTAIM)ReductionEmergenceHohenberg and Kohn theoremsCoarse grainingBy 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...
The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations. Theor. Chem. Acc. 2012, 131, 1208-1226.Goli M., Shahbazian S., The two-component quantum theory of atoms in molecules (TC-QTAIM): the unified theory of localization/delocalization of electrons, nuclei, and ...
Generator computes quantum theory of atoms in molecules (QTAIM) features, via density functional theory (DFT), for sets of molecules or reactions in a high-throughput manner, and compiles features into a single data structure for processing, analysis, and geometric machine learning. An accompanying...
QTAIMA vector‐based representation of the chemical bond is introduced, which we refer to as the bond‐path framework set B =?{p, q, r}, where p, q, and r represent 3 eigenvector‐following paths with corresponding lengths H*, H, and the familiar quantum theory of atoms in molecules ...
Introduction to QTAIM and beyond Fernando Cortés-Guzmán, ... James S.M. Anderson, in Advances in Quantum Chemical Topology Beyond QTAIM, 2023 1 Introduction The quantum theory of atoms in molecules (QTAIM), introduced by Richard Bader and co-workers in the 1970s, is a methodology that prov...
The quantum theory of atoms in molecules (QTAIM) uses physics to define an atom and its contribution to observable properties in a given system. It does so using the electron density and its flow in a magnetic field, the current density. These are the two fields that Schrödinger said shou...
The quantum theory of atoms in molecules (QTAIM) [1], de-veloped by Professor Richard F. W. Bader and his coworkers, relies on quantum observables such as the electron density rerT and energy densities to answer such a question. Other important (related) questions addressed by QTAIM ...
The foundations of the two-component quantum theory of atoms in molecules (TC-QTAIM) are addressed in this contribution. In this regard, the theory is pres... M Goli,S Shahbazian - 《Theoretical Chemistry Accounts》 被引量: 59发表: 2012年 Revisiting the foundations of the quantum theory of...
Kernels are typically made of many atoms raising the question: Is the accuracy of KEM traceable to the atomic level? An exact atomic decomposition of the molecular energy within the Quantum Theory of Atoms in Molecules (QTAIM), termed "Interacting Quantum Atoms (IQA)", performed on a tri...
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