CRYSTAL23: A program for computational solid state physics and chemistry
The Crystal program for quantum-mechanical simulations of materials has been bridging the
realm of molecular quantum chemistry to the realm of solid state physics for many years …
realm of molecular quantum chemistry to the realm of solid state physics for many years …
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 …
LOBSTER: Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory
We present an update on recently developed methodology and functionality in the computer
program Local Orbital Basis Suite Toward Electronic‐Structure Reconstruction (LOBSTER) …
program Local Orbital Basis Suite Toward Electronic‐Structure Reconstruction (LOBSTER) …
Identification and manipulation of dynamic active site deficiency-induced competing reactions in electrocatalytic oxidation processes
R Lin, L Kang, T Zhao, J Feng, V Celorrio… - Energy & …, 2022 - pubs.rsc.org
Electrocatalytic organic compound oxidation reactions (OCORs) have been intensively
studied for energy and environmentally benign applications. However, relatively little effort …
studied for energy and environmentally benign applications. However, relatively little effort …
Unlocking cell chemistry evolution with operando fibre optic infrared spectroscopy in commercial Na (Li)-ion batteries
Improvements to battery performance, reliability and lifetime are essential to meet the
expansive demands for energy storage. As part of this, continuous monitoring of the dynamic …
expansive demands for energy storage. As part of this, continuous monitoring of the dynamic …
Delocalized electron holes on oxygen in a battery cathode
Oxide ions in transition metal oxide cathodes can store charge at high voltage offering a
route towards higher energy density batteries. However, upon charging these cathodes, the …
route towards higher energy density batteries. However, upon charging these cathodes, the …
BSSE‐correction scheme for consistent gaussian basis sets of double‐and triple‐zeta valence with polarization quality for solid‐state calculations
D Vilela Oliveira, J Laun, MF Peintinger… - Journal of …, 2019 - Wiley Online Library
Revised versions of our published pob‐TZVP [Peintinger, MF; Oliveira, DV and Bredow, T.,
J. Comput. Chem., 2013, 34 (6), 451–459.] and unpublished pob‐DZVP basis sets, denoted …
J. Comput. Chem., 2013, 34 (6), 451–459.] and unpublished pob‐DZVP basis sets, denoted …
TiO2 as a Photocatalyst for Water Splitting—An Experimental and Theoretical Review
Hydrogen produced from water using photocatalysts driven by sunlight is a sustainable way
to overcome the intermittency issues of solar power and provide a green alternative to fossil …
to overcome the intermittency issues of solar power and provide a green alternative to fossil …
Multi‐Scale Investigations of δ‐Ni0.25V2O5·nH2O Cathode Materials in Aqueous Zinc‐Ion Batteries
Cost‐effective and environment‐friendly aqueous zinc‐ion batteries (AZIBs) exhibit
tremendous potential for application in grid‐scale energy storage systems but are limited by …
tremendous potential for application in grid‐scale energy storage systems but are limited by …