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 th...
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 ...
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...
Thequantum theoryof atoms in molecules (QTAIM), introduced by Richard Bader and co-workers in the 1970s, is a methodology that provides unambiguous definitions for important concepts like a chemical bond, chemical structure, local or atomic properties in a system, etc. These definitions are expres...
The problem of the reduction of chemistry to physics has been traditionally addressed in terms of classical structural chemistry and standard quantum mechanics. In this work, we will study the problem from the perspective of the Quantum Theory of Atoms in Molecules (QTAIM), proposed by Richard ...
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...
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 Article 09 May 2017 References V. Bach, Accuracy of mean field approximations for atoms and molecules, Commun. Math. Phys. 155...
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...
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In our pervious work [2], we used quantum theory of atoms in molecules (QTAIM) [17], [18] to investigate the nature of beryllium bonds, based on the properties of the electron density and its derivatives. It has been shown that these interactions are very similar to the very strong hydr...