Results 61 to 70 of about 37,048 (119)
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Quantum theory of atoms in molecules for photovoltaics
Solar Energy, 2019Abstract Electronic properties of benzothiadiazole (BTD) unit containing dyes adsorbed on TiO2 nano-particles have been estimated using Quantum Theory of Atoms in Molecules (QTAIM). We found that short circuit photocurrent density Jsc and open circuit photovoltage Voc of the studied DSSCs are well related to the electronic properties of dyes, namely ...
Vladimir Potemkin +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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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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Anomeric Effect in Halogenated Methanols: A Quantum Theory of Atoms in Molecules Study
The Journal of Physical Chemistry A, 2013The quantum theory of atoms in molecules (QTAIM) has been used to analyze the gauche conformational preference of fluoromethanol and chloromethanol. The analysis of the total atomic population and localization and delocalization indices show trends that are not in line with the hyperconjugative explanation.
David, Ferro-Costas +2 more
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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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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 +3 more
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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 +3 more
openaire +1 more source