Toward universal substituent constants: Transferability of group descriptors from the quantum theory of atoms in molecules
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26787
Abstract: Traditionally, substituents are described not by their intrinsic properties, but by their effect elsewhere in a molecule. However, the quantum theory of atoms in molecules (QTAIM) provides a route to intrinsic substituent descriptors. Ideally, these… read more here.
Keywords: group; group descriptors; theory atoms; atoms molecules ... See more keywords
On the reliability of atoms in molecules, noncovalent index, and natural bond orbital to identify and quantify noncovalent bonds
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26983
Abstract: Atoms in molecules, noncovalent index, and natural bond orbital methods are commonly invoked to identify the presence of various noncovalent bonds and to measure their strength. However, there are numerous instances in the literature where… read more here.
Keywords: bond; molecules noncovalent; atoms molecules; index natural ... See more keywords
An atoms‐in‐molecules characterization of the nature of the OO bond in peroxides and nitroxide dimers
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27082
Abstract: The quantum theory of atoms‐in‐molecules (QTAIM) method is used to examine the OO bond in peroxides (RO‐OR) and nitroxide dimers (R2NO‐ONR2), including Fremy's salt. The electron density (ρ), electron kinetic energy density [K(ρ)], and Laplacian… read more here.
Keywords: nitroxide dimers; nature bond; atoms molecules; peroxides nitroxide ... See more keywords
A quantum theory atoms in molecules investigation of Lewis base protonation
Sign Up to like & getrecommendations! Published in 2017 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.25310
Abstract: This investigation uses atomic properties derived from the quantum theory of atoms in molecules formalism to rationalize the infrared intensity of the stretching vibration that arises as a Lewis base (B) is protonated (B-H mode).… read more here.
Keywords: quantum theory; atoms molecules; theory atoms; investigation ... See more keywords
An experimental setup for studying the core-excited atoms and molecules by electron impact using energy analysed electron–ion coincidence technique
Sign Up to like & getrecommendations! Published in 2017 at "Indian Journal of Physics"
DOI: 10.1007/s12648-017-0973-7
Abstract: Operation and performance of an apparatus for studying the decay dynamics relevant to core–hole decay processes in atoms and molecules excited by energetic electrons using an energy analysed electron–ion coincidence technique are described in some… read more here.
Keywords: atoms molecules; energy; using energy; coincidence ... See more keywords
The LDA-1/2 Method Applied to Atoms and Molecules.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00518
Abstract: The LDA-1/2 method evaluates ionization potentials as the energy of the highest occupied molecular orbitals (HOMOs) at half occupation. It has proven to be a viable approach for calculating band gaps of semiconductors. To address… read more here.
Keywords: methodology; atoms molecules; method applied; lda method ... See more keywords
Time-resolved imaging of atoms and molecules in laser-produced uranium plasmas
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Analytical Atomic Spectrometry"
DOI: 10.1039/c9ja00228f
Abstract: Spatial temporal contours of atoms and molecules in uranium plasmas reveal complex plasma–chemical interaction between plume and oxygen-containing ambient gas. read more here.
Keywords: resolved imaging; uranium plasmas; atoms molecules; molecules laser ... See more keywords
Calculating the Probabilities of Quantum Transitions in Atoms and Molecules Numerically through Functional Integration
Sign Up to like & getrecommendations! Published in 2018 at "Bulletin of the Russian Academy of Sciences: Physics"
DOI: 10.3103/s1062873818120055
Abstract: The probabilities of quantum transitions are described by integrals over trajectories in the space of energy states of a system exposed to an electromagnetic field. A recurrent relationship approach is proposed for numerical calculations of… read more here.
Keywords: transitions atoms; atoms molecules; quantum transitions; molecules numerically ... See more keywords
Synthesis of New Dyes from Imidazo[1,2-a]Pyridine: Tautomerism, Spectroscopic Characterisation, DFT/TD-DFT Calculations, Atoms in Molecules Analyses and Antibacterial Activities
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Chemical Research"
DOI: 10.3184/174751917x14873588907684
Abstract: The synthesis, optical properties, theoretical calculations and antibacterial activity of a series of new heterocyclic dyes from imidazo[1,2-a] pyridine are described. The key intermediate 2-[3-(hydroxyimino)imidazo[1,2-a]pyridin-2(3H)-ylidene]malononitrile was obtained via the nucleophilic substitution of hydrogen in 3-nitroimidazo[1,2-a]pyridine… read more here.
Keywords: dyes imidazo; atoms molecules; synthesis new; dft ... See more keywords
Intermolecular Forces: From Atoms and Molecules to Nanostructures
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27103072
Abstract: Intermolecular forces, determined by the critical balance of interacting components having physical and chemical natures, control most of the static and dynamic properties of matter such as their existence in solid, liquid and gaseous phases,… read more here.
Keywords: intermolecular forces; forces atoms; molecules nanostructures; atoms molecules ... See more keywords
Topographic signatures and manipulations of Fe atoms, CO molecules and NaCl islands on superconducting Pb(111)
Sign Up to like & getrecommendations! Published in 2022 at "Beilstein Journal of Nanotechnology"
DOI: 10.3762/bjnano.13.1
Abstract: Topological superconductivity emerging in one- or two-dimensional hybrid materials is predicted as a key ingredient for quantum computing. However, not only the design of complex heterostructures is primordial for future applications but also the characterization… read more here.
Keywords: microscopy; nacl islands; molecules nacl; topographic signatures ... See more keywords