The molecular electrostatic potential (MESP) V (r) data derived from a reliable quantum
chemical method has been widely used for the interpretation and prediction of various …

Aromaticity is one of the most deeply rooted concepts in chemistry. But why, if two-thirds of
existing compounds can be classified as aromatic, is there no consensus on what …

The electrocatalytic oxygen reduction and evolution of molecular oxygen, known as oxygen
electrocatalysis, is one of the most important reactions that are central to a range of energy …

3D-aromatic molecules with (distorted) tetrahedral, octahedral, or spherical structures are
much less common than typical 2D-aromatic species or even 2D-aromatic-in-3D systems …

Following the history of organic chemistry, studies on relations between chemical (and later
physicochemical) properties and the structure of chemical species in question are the heart …

Aromaticity cannot be measured directly by any physical or chemical experiment because it
is not a well-defined magnitude. Its quantification is done indirectly from the measure of …

Abstract Na3 (VO) 2 (PO4) 2F (NVOPF) has emerged as one of the most promising cathode
materials for sodium‐ion batteries (SIBs) attributed to its high specific capacity (130 mAh g …

Intense ultrashort light pulses comprising merely a few wave cycles became routinely
available by the turn of the millennium. The technologies underlying their production and …

In quantum mechanics the state of an electron is defined within the frame of probabilistic
theory. 1 The electrons of an isolated atom are confined to the space of this atom, which in …

In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to
chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing …