Atomic‐scale design of anode materials for alkali metal (Li/Na/K)‐ion batteries: Progress and perspectives
The development and optimization of high‐performance anode materials for alkali metal ion
batteries is crucial for the green energy evolution. Atomic scale computational modeling …
batteries is crucial for the green energy evolution. Atomic scale computational modeling …
Delocalization error: The greatest outstanding challenge in density‐functional theory
Every day, density‐functional theory (DFT) is routinely applied to computational modeling of
molecules and materials with the expectation of high accuracy. However, in certain …
molecules and materials with the expectation of high accuracy. However, in certain …
Understanding hydrogen electrocatalysis by probing the hydrogen-bond network of water at the electrified Pt–solution interface
Rational construction of the electrode–solution interface where electrochemical processes
occur is of paramount importance in electrochemistry. Efforts to gain better control and …
occur is of paramount importance in electrochemistry. Efforts to gain better control and …
Efficient electrocatalytic valorization of chlorinated organic water pollutant to ethylene
Electrochemistry can provide an efficient and sustainable way to treat environmental waters
polluted by chlorinated organic compounds. However, the electrochemical valorization of 1 …
polluted by chlorinated organic compounds. However, the electrochemical valorization of 1 …
Electronic structure modeling of metal–organic frameworks
Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
B97-3c: A revised low-cost variant of the B97-D density functional method
A revised version of the well-established B97-D density functional approximation with
general applicability for chemical properties of large systems is proposed. Like B97-D, it is …
general applicability for chemical properties of large systems is proposed. Like B97-D, it is …
Dispersion-corrected mean-field electronic structure methods
Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …
approximations, or semiempirical molecular orbital (MO) theories do not account for long …
First-principles models for van der Waals interactions in molecules and materials: Concepts, theory, and applications
Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and
influence the structure, stability, dynamics, and function of molecules and materials …
influence the structure, stability, dynamics, and function of molecules and materials …
Consistent structures and interactions by density functional theory with small atomic orbital basis sets
A density functional theory (DFT) based composite electronic structure approach is
proposed to efficiently compute structures and interaction energies in large chemical …
proposed to efficiently compute structures and interaction energies in large chemical …
Computational approach to molecular catalysis by 3d transition metals: challenges and opportunities
Computational chemistry provides a versatile toolbox for studying mechanistic details of
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …