Results 1 to 10 of about 25,421 (296)
Tetrel Interactions from an Interacting Quantum Atoms Perspective [PDF]
Molecules, 2019 Tetrel bonds, the purportedly non-covalent interaction between a molecule that contains an atom of group 14 and an anion or (more generally) an atom or molecule with lone electron pairs, are under intense scrutiny. In this work, we perform an interacting
José Luis Casals-Sainz +3 more
doaj +7 more sources
Interacting Quantum Atoms—A Review [PDF]
Molecules, 2020 The aim of this review is threefold. On the one hand, we intend it to serve as a gentle introduction to the Interacting Quantum Atoms (IQA) methodology for those unfamiliar with it.
José Manuel Guevara-Vela +3 more
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Interacting Quantum Atoms Method for Crystalline Solids [PDF]
The Journal of Physical Chemistry A, 2021 An implementation of the Interacting Quantum Atoms method for crystals is presented. It provides a real space energy decomposition of the energy of crystals in which all energy components are physically meaningful. The new package ChemInt enables one to compute intra-atomic and inter-atomic energies, as well as electron population measures used for ...
Daniel Menéndez Crespo +5 more
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Interacting Quantum Atoms and Multipolar Electrostatic Study of XH···π Interactions [PDF]
ACS Omega, 2023 The interaction energies of nine XH···π (X = C, N, and O) benzene-containing van der Waals complexes were analyzed, at the atomic and fragment levels, using QTAIM multipolar electrostatics and the energy partitioning method interacting quantum atoms/fragment (IQA/IQF).
Lena Triestram +2 more
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An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Analysis of the Anomeric Effect [PDF]
Molecules, 2022 The explanation of the anomeric effect in terms of underlying quantum properties is still controversial almost 70 years after its introduction. Here, we use a method called Relative Energy Gradient (REG), which is able to compute chemical insight with a ...
Danish Khan +2 more
doaj +4 more sources
The nature of halogen bonding: insights from interacting quantum atoms and source function studies [PDF]
IUCrJA detailed study of the X...N (X = I, Br) halogen bonds in complexes formed by an extended set of substituted pyridines with D—X molecules (D = X, CN) is reported here.
Arianna Pisati +3 more
doaj +4 more sources
A QCT View of the Interplay between Hydrogen Bonds and Aromaticity in Small CHON Derivatives
Molecules, 2022 The somewhat elusive concept of aromaticity plays an undeniable role in the chemical narrative, often being considered the principal cause of the unusual properties and stability exhibited by certain π skeletons. More recently, the concept of aromaticity
Miguel Gallegos +4 more
doaj +1 more source
Rydberg Wire Gates for Universal Quantum Computation
Frontiers in Physics, 2022 Rydberg atom arrays offer flexible geometries of strongly interacting neutral atoms, which are useful for many quantum applications such as quantum simulation and quantum computation.
Seokho Jeong +3 more
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One-BEC-species coherent oscillations with frequency controlled by a second species atom number
New Journal of Physics, 2022 Controlling the tunneling of atoms of one species using a different atom species is a fundamental step in the development of a new class of atom quantum devices, where detection, motion control, and other functions over the atoms, can be achieved by ...
L Morales-Molina, E Arévalo
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Effects of atomic interactions on quantum accelerator modes [PDF]
Physical Review A, 2007 We consider the influence of the inclusion of interatomic interactions on the delta-kicked accelerator model. Our analysis concerns in particular quantum accelerator modes, namely quantum ballistic transport near quantal resonances. The atomic interaction is modelled by a Gross-Pitaevskii cubic nonlinearity, and we address both attractive (focusing ...
REBUZZINI, LAURA FRANCESCA +3 more
openaire +3 more sources