Implicit solvation methods for catalysis at electrified interfaces
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …
Degradation mechanism of hybrid tin-based perovskite solar cells and the critical role of tin (IV) iodide
Tin perovskites have emerged as promising alternatives to toxic lead perovskites in next-
generation photovoltaics, but their poor environmental stability remains an obstacle towards …
generation photovoltaics, but their poor environmental stability remains an obstacle towards …
CRYSTAL14: A program for the ab initio investigation of crystalline solids
R Dovesi, R Orlando, A Erba, CM Zicovich‐Wilson… - 2014 - Wiley Online Library
The capabilities of the Crystal14 program are presented, and the improvements made with
respect to the previous Crystal09 version discussed. Crystal14 is an ab initio code that uses …
respect to the previous Crystal09 version discussed. Crystal14 is an ab initio code that uses …
Proximity Effect in Crystalline Framework Materials: Stacking‐Induced Functionality in MOFs and COFs
Metal–organic frameworks (MOFs) and covalent organic frameworks (COFs) consist of
molecular building blocks being stitched together by strong bonds. They are well known for …
molecular building blocks being stitched together by strong bonds. They are well known for …
Physisorption-Based Charge Transfer in Two-Dimensional SnS2 for Selective and Reversible NO2 Gas Sensing
Nitrogen dioxide (NO2) is a gas species that plays an important role in certain industrial,
farming, and healthcare sectors. However, there are still significant challenges for NO2 …
farming, and healthcare sectors. However, there are still significant challenges for NO2 …
Revealing the nature of photoluminescence emission in the metal-halide double perovskite Cs 2 AgBiBr 6
Double perovskite crystals such as Cs2AgBiBr6 are expected to overcome the limitation of
classic hybrid organic–inorganic perovskite crystals related to the presence of lead and the …
classic hybrid organic–inorganic perovskite crystals related to the presence of lead and the …
Resolution of the band gap prediction problem for materials design
JM Crowley, J Tahir-Kheli… - The journal of physical …, 2016 - ACS Publications
An important property with any new material is the band gap. Standard density functional
theory methods grossly underestimate band gaps. This is known as the band gap problem …
theory methods grossly underestimate band gaps. This is known as the band gap problem …
Two-Dimensional Hybrid Dion–Jacobson Germanium Halide Perovskites
C Chen, X Zhao, Y Gong, Y Liu, Z Chen… - Chemistry of …, 2023 - ACS Publications
Hybrid two-dimensional (2D) halide perovskites have emerged as an important class of high-
performance semiconductors because of their excellent physical properties and structural …
performance semiconductors because of their excellent physical properties and structural …
A stable compound of helium and sodium at high pressure
Helium is generally understood to be chemically inert and this is due to its extremely stable
closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization …
closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization …
Antiferromagnetic ordering in van der Waals 2D magnetic material MnPS3 probed by Raman spectroscopy
Magnetic ordering in the two-dimensional (2D) limit has been one of the most important
issues in condensed matter physics for the past few decades. The recent discovery of new …
issues in condensed matter physics for the past few decades. The recent discovery of new …