Results 201 to 210 of about 41,596 (260)

As₂O₃ as an inorganic molecular crystal: a DFT study for nanoelectronics. [PDF]

RSC Adv
Jabeen A, Majid A.
europepmc   +1 more source

Quantum chemical profiling of the electronic structure and hydrolytic stability of modified ribonucleosides.

Phys Chem Chem Phys
Kojasoy V, Raines RT.
europepmc   +1 more source

Tailoring triplet energy transfer and Förster resonance energy transfer in boron dipyrromethene modified lanthanide doped upconversion nanohybrids.

Nanoscale
Xiao W, Wu Y, Wang F, Turyanska L, Yu H, Luan W.   +5 more
europepmc   +1 more source

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Quantum theory of atoms in molecules for photovoltaics

Solar Energy, 2019
Abstract 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 ...
Nadezhda Palko, Maria Grishina, Vladimir Potemkin   +2 more
exaly   +2 more sources

The kernel energy method applied to quantum theory of atoms in molecules – energies of interacting quantum atoms

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, Chérif F. Matta
exaly   +2 more sources

Coarse Graining and the Quantum Theory of Atoms in Molecules

Synthese Library, 2022
Chérif F. Matta, Olimpia Lombardi
exaly   +2 more sources

Inductive Effect: A Quantum Theory of Atoms in Molecules Perspective

The Journal of Physical Chemistry A, 2011
Substituent 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, Adrienne E, McKercher, Robert C, Mawhinney   +2 more
openaire   +2 more sources

Two-electron integrations in the quantum theory of atoms in molecules

The Journal of Chemical Physics, 2004
A 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, M A, Blanco, E, Francisco   +2 more
openaire   +2 more sources

3 Quantum theory of atoms in molecules and the AIMAll software

2021
Chemical 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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