[HTML][HTML] Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …
Chem quantum chemistry program package, covering developments since 2015. A …
Graphite as anode materials: Fundamental mechanism, recent progress and advances
Graphite is a perfect anode and has dominated the anode materials since the birth of lithium
ion batteries, benefiting from its incomparable balance of relatively low cost, abundance …
ion batteries, benefiting from its incomparable balance of relatively low cost, abundance …
Power of infrared and raman spectroscopies to characterize metal-organic frameworks and investigate their interaction with guest molecules
The variety of functionalities and porous structures inherent to metal-organic frameworks
(MOFs) together with the facile tunability of their properties makes these materials suitable …
(MOFs) together with the facile tunability of their properties makes these materials suitable …
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular
electronic structure method in computational chemistry. To assess the ever-increasing …
electronic structure method in computational chemistry. To assess the ever-increasing …
Recent advances in two-dimensional materials beyond graphene
The isolation of graphene in 2004 from graphite was a defining moment for the “birth” of a
field: two-dimensional (2D) materials. In recent years, there has been a rapidly increasing …
field: two-dimensional (2D) materials. In recent years, there has been a rapidly increasing …
Low-loss contacts on textured substrates for inverted perovskite solar cells
Inverted perovskite solar cells (PSCs) promise enhanced operating stability compared to
their normal-structure counterparts,–. To improve efficiency further, it is crucial to combine …
their normal-structure counterparts,–. To improve efficiency further, it is crucial to combine …
A generally applicable atomic-charge dependent London dispersion correction
The so-called D4 model is presented for the accurate computation of London dispersion
interactions in density functional theory approximations (DFT-D4) and generally for atomistic …
interactions in density functional theory approximations (DFT-D4) and generally for atomistic …
Probing and manipulating noncovalent interactions in functional polymeric systems
Noncovalent interactions, which usually feature tunable strength, reversibility, and
environmental adaptability, have been recognized as driving forces in a variety of biological …
environmental adaptability, have been recognized as driving forces in a variety of biological …
Effect of the dam** function in dispersion corrected density functional theory
It is shown by an extensive benchmark on molecular energy data that the mathematical form
of the dam** function in DFT‐D methods has only a minor impact on the quality of the …
of the dam** function in DFT‐D methods has only a minor impact on the quality of the …
Recognition in the domain of molecular chirality: from noncovalent interactions to separation of enantiomers
It is not a coincidence that both chirality and noncovalent interactions are ubiquitous in
nature and synthetic molecular systems. Noncovalent interactivity between chiral molecules …
nature and synthetic molecular systems. Noncovalent interactivity between chiral molecules …