Approach toward low energy loss in symmetrical nonfullerene acceptor molecules inspired by insertion of different π-spacers for developing efficient organic solar …
In this quantum approach, by adding bridge/π-spacer fragments between the donor and
acceptor parts of a newly constructed DF-PCIC (A–D–A type) molecule, it is the aim to …
acceptor parts of a newly constructed DF-PCIC (A–D–A type) molecule, it is the aim to …
Energy electronegativity and chemical bonding
SS Batsanov - Molecules, 2022 - mdpi.com
Historical development of the concept of electronegativity (EN) and its significance and
prospects for physical and structural chemistry are discussed. The current cutting-edge …
prospects for physical and structural chemistry are discussed. The current cutting-edge …
Hydrogen–hydrogen bonding: the non-electrostatic limit of closed-shell interaction between two hydro
CF Matta - Hydrogen bonding—new insights, 2006 - Springer
This chapter reviews some of the recent work about hydrogen–hydrogen bonding (an
essentially non-electrostatic closed-shell interaction) and contrasts it with dihydrogen …
essentially non-electrostatic closed-shell interaction) and contrasts it with dihydrogen …
An introduction to the quantum theory of atoms in molecules
The observation that some properties attributed to atoms and functional groups are
transferable from one molecule to another has played a key role in the development of …
transferable from one molecule to another has played a key role in the development of …
An experimentalist's reply to “What is an atom in a molecule?”
Parr, Ayers and Nalewajski have opined in this Journal that the concept of an atom in a
molecule “is an object knowable by the mind or intellect, not by the senses.” This view is …
molecule “is an object knowable by the mind or intellect, not by the senses.” This view is …
An efficient computational approach for the evaluation of substituent constants
Density functional theory computations at the B3LYP/6-311+ G (2d, 2p) and BPW91/6-311G
(d, p) levels were carried out for a series of 15 monosubstituted benzene derivatives to study …
(d, p) levels were carried out for a series of 15 monosubstituted benzene derivatives to study …
Electron-density descriptors as predictors in quantitative structure–activity/property relationships and drug design
The use of electron density-based molecular descriptors in drug research, particularly in
quantitative structure–activity relationships/quantitative structure–property relationships …
quantitative structure–activity relationships/quantitative structure–property relationships …
Are “GAPT charges” really just charges?
Generalized atomic polar tensor (GAPT) has turned into a very popular charge model since
it was proposed three decades ago. During this period, several works aiming to compare …
it was proposed three decades ago. During this period, several works aiming to compare …
Electrostatics Explains the Reverse Lewis Acidity of BH3 and Boron Trihalides: Infrared Intensities and a Relative Energy Gradient (REG) Analysis of IQA Energies
The reaction path for the formation of BX3–NH3 (X= H, F, Cl, Br) complexes was divided into
two processes:(i) rehybridization of the acid while adopting a pyramidal geometry, and (ii) …
two processes:(i) rehybridization of the acid while adopting a pyramidal geometry, and (ii) …
Some opinions on MD-based vibrational spectroscopy of gas phase molecules and their assembly: An overview of what has been achieved and where to go
MP Gaigeot - Spectrochimica Acta Part A: Molecular and …, 2021 - Elsevier
We hereby review molecular dynamics simulations for anharmonic gas phase spectroscopy
and provide some of our opinions of where the field is heading. With these new directions …
and provide some of our opinions of where the field is heading. With these new directions …