Results 161 to 170 of about 39,054 (213)
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Chemical Physics Letters, 2019
Abstract The Kernel Energy Method (KEM) has been widely applied to predict the properties of large molecules from kernels fragments in a fast and reliable manner. 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
Lou Massa, Cherif F Matta
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Abstract The Kernel Energy Method (KEM) has been widely applied to predict the properties of large molecules from kernels fragments in a fast and reliable manner. 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
Lou Massa, Cherif F Matta
exaly +2 more sources
Coarse Graining and the Quantum Theory of Atoms in Molecules
Synthese Library, 2022Cherif F Matta +2 more
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Inductive Effect: A Quantum Theory of Atoms in Molecules Perspective
The Journal of Physical Chemistry A, 2011Substituent effects are ubiquitous in chemistry and the most fundamental is the inductive effect. In this study, the so-called inductive effect was probed in derivatives of bicyclo[1.1.1]pentane-1-carboxylic acid using the isodesmic reaction energy of the acid-base deprotonation, calculated at the PBE0/6-31++G(d,p) level of theory (used throughout ...
Ashlyn P, Smith +2 more
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Two-electron integrations in the quantum theory of atoms in molecules
The Journal of Chemical Physics, 2004A method to compute two-electron integrals over arbitrary regions of space is introduced and particularized to the basins appearing in the quantum theory of atoms in molecules. The procedure generalizes the conventional multipolar approach to account for overlapping densities. We show that the approach is always convergent and computationally efficient,
A Martin, Pendas +2 more
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3 Quantum theory of atoms in molecules and the AIMAll software
2021Chemical bonding in the twenty-first century is inexorably linked to the application of quantum mechanics to chemistry. Today, the electronic structure of systems of moderate complexity can be reliably obtained even with desktop computers. The latter spit out intricate wavefunctions that need be analyzed if chemical insight, not only energies or energy
Ángel Martín Pendás, Carlo Gatti
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Performance of the Density Matrix Functional Theory in the Quantum Theory of Atoms in Molecules
The Journal of Physical Chemistry A, 2011The generalization to arbitrary molecular geometries of the energetic partitioning provided by the atomic virial theorem of the quantum theory of atoms in molecules (QTAIM) leads to an exact and chemically intuitive energy partitioning scheme, the interacting quantum atoms (IQA) approach, that depends on the availability of second-order reduced density
Marco, García-Revilla +3 more
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Journal of Chemical Theory and Computation, 2005
We make use of the Quantum Theory of Atoms in Molecules (QTAM) to partition the total energy of a many-electron system into intra- and interatomic terms, by explicitly computing both the one- and two-electron contributions. While the general scheme is formally equivalent to that by Bader et al., we focus on the separation and computation of the atomic ...
M A, Blanco +2 more
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We make use of the Quantum Theory of Atoms in Molecules (QTAM) to partition the total energy of a many-electron system into intra- and interatomic terms, by explicitly computing both the one- and two-electron contributions. While the general scheme is formally equivalent to that by Bader et al., we focus on the separation and computation of the atomic ...
M A, Blanco +2 more
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Quantum Theory of Atoms in Molecules: Results for the SR-ZORA Hamiltonian
The Journal of Physical Chemistry A, 2011The quantum theory of atoms in molecules (QTAIM) is generalized to include relativistic effects using the popular scalar-relativistic zeroth-order regular approximation (SR-ZORA). It is usually assumed that the definition of the atom as a volume bounded by a zero-flux surface of the electron density is closely linked to the form of the kinetic energy ...
James S M, Anderson, Paul W, Ayers
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Bonding in Endohedral Metallofullerenes as Studied by Quantum Theory of Atoms in Molecules
Chemistry – A European Journal, 2009AbstractMetal–cage and intracluster bonding was studied in detail by quantum theory of atoms in molecules (QTAIM) for the four major classes of endohedral metallofullerenes (EMFs), including monometallofullerenes Ca@C72, La@C72, M@C82 (M=Ca, Sc, Y, La), dimetallofullerenes Sc2@C76, Y2@C82, Y2@C79N, La2@C78, La2@C80, metal nitride clusterfullerenes Sc3N@
Alexey A, Popov, Lothar, Dunsch
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Revisiting the variational nature of the quantum theory of atoms in molecules
Chemical Physics Letters, 2006Abstract A simplified derivation of the variational nature of the real space basins used in the quantum theory of atoms in molecules (QTAM) is presented. We focus on pointing out the non-standard characteristics of the variational problem that is solved, and on clarifying some points that tend to be misinterpreted.
A. Martín Pendás +2 more
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