Results 251 to 260 of about 43,553 (307)

Computational modeling of eticyclidine drug adsorption and detection on c₆₀ based nanostructures. [PDF]

Sci Rep
Khafagy ES, Lila ASA, Pishnamazi M.
europepmc   +1 more source

Toward an Affordable Density-Based Measure for the Quality of a Coupled Cluster Calculation. [PDF]

J Phys Chem A
Jones GH, Weflen KE, Martin JML.
europepmc   +1 more source

Hydration-induced modulation of aromaticity and reactivity in anthocyanidins: a quantum mechanical study. [PDF]

RSC Adv
Shankar A.
europepmc   +1 more source

Some of the next articles are maybe not open access.

Related searches:

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 ...
Vladimir Potemkin, Nadezhda Palko, Maria Grishina   +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, Cherif F Matta
exaly   +2 more sources

Coarse Graining and the Quantum Theory of Atoms in Molecules

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

Next Generation Quantum Theory of Atoms in Molecules

Lecture Notes in Quantum Chemistry II, 2023
Samantha Jenkins, Steven R Kirk
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