Density functional theory for transition metals and transition metal chemistry
We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure
calculations and materials modeling, based on density-functional theory, plane waves, and …
calculations and materials modeling, based on density-functional theory, plane waves, and …
Quantitative structural determination of active sites from in situ and operando XANES spectra: From standard ab initio simulations to chemometric and machine …
In the last decade the appearance of progressively more sophisticated codes, together with
the increased computational capabilities, has made XANES a spectroscopic technique able …
the increased computational capabilities, has made XANES a spectroscopic technique able …
The metallization and superconductivity of dense hydrogen sulfide
Hydrogen sulfide (H 2 S) is a prototype molecular system and a sister molecule of water (H 2
O). The phase diagram of solid H 2 S at high pressures remains largely unexplored arising …
O). The phase diagram of solid H 2 S at high pressures remains largely unexplored arising …
Quantum ESPRESSO: One Further Step toward the Exascale
We review the status of the Quantum espresso software suite for electronic-structure
calculations based on plane waves, pseudopotentials, and density-functional theory. We …
calculations based on plane waves, pseudopotentials, and density-functional theory. We …
Efficient hydrogen storage in LiMgF3: a first principle study
The utilization of hydrogen energy as a sustainable and renewable energy carrier has
sparked considerable interest, but effective storage remains a challenge. To address this …
sparked considerable interest, but effective storage remains a challenge. To address this …
Pressure-stabilized superconductive yttrium hydrides
The search for high-temperature superconductors has been focused on compounds
containing a large fraction of hydrogen, such as SiH4 (H2) 2, CaH6 and KH6. Through a …
containing a large fraction of hydrogen, such as SiH4 (H2) 2, CaH6 and KH6. Through a …
Strain engineering of vertical molybdenum ditelluride phase-change memristors
Electric-field-controlled electronic and structural phase transitions can be used as a
mechanism for memristive switching in two-dimensional (2D) materials. However, such 2D …
mechanism for memristive switching in two-dimensional (2D) materials. However, such 2D …
Layer-sliding-mediated controllable synthetic strategy for the preparation of multifunctional materials
Strategies capable of inducing multifunctionality in materials in a controllable manner are
highly desirable. In this work, we have brought multifunctionality to a two-dimensional (2D) …
highly desirable. In this work, we have brought multifunctionality to a two-dimensional (2D) …
Computer-assisted inverse design of inorganic electrides
Electrides are intrinsic electron-rich materials enabling applications as excellent electron
emitters, superior catalysts, and strong reducing agents. There are a number of organic …
emitters, superior catalysts, and strong reducing agents. There are a number of organic …