Adsorption energies on transition metal surfaces: towards an accurate and balanced description
Density functional theory predictions of binding energies and reaction barriers provide
invaluable data for analyzing chemical transformations in heterogeneous catalysis. For high …
invaluable data for analyzing chemical transformations in heterogeneous catalysis. For high …
Multi-interfacial dendritic engineering facilitating congruous intrinsic activity of oxide-carbide/MOF nanostructured multimodal electrocatalyst for hydrogen and oxygen …
Multiple interfaces and phases between the electrode and electrolyte play a key role in
prompting the overall electrocatalysis, due to the high chances of the formation and …
prompting the overall electrocatalysis, due to the high chances of the formation and …
Hybrid organic-inorganic materials and interfaces with mixed ionic-electronic transport properties: advances in experimental and theoretical approaches
The main goal of this mini-review is to provide an updated state-of-the-art of the hybrid
organic-inorganic materials focusing mainly on interface phenomena involving ionic and …
organic-inorganic materials focusing mainly on interface phenomena involving ionic and …
Physically inspired deep learning of molecular excitations and photoemission spectra
J Westermayr, RJ Maurer - Chemical Science, 2021 - pubs.rsc.org
Modern functional materials consist of large molecular building blocks with significant
chemical complexity which limits spectroscopic property prediction with accurate first …
chemical complexity which limits spectroscopic property prediction with accurate first …
Flexible tactile sensors using AlN and MOSFETs based ultra-thin chips
This paper presents ultrathin chips (UTCs) based flexible tactile sensing system for dynamic
contact pressure measurement. The device comprises of an AlN piezocapacitor based UTCs …
contact pressure measurement. The device comprises of an AlN piezocapacitor based UTCs …
Theory and Atomistic Simulation of Electrodeposition
S Chaudhuri, RJ Maurer - arxiv preprint arxiv:2409.16704, 2024 - arxiv.org
Electrodeposition is a fundamental process in electrochemistry, and has applications in
numerous industries, such as corrosion protection, decorative finishing, energy storage …
numerous industries, such as corrosion protection, decorative finishing, energy storage …
Mixed-sandwich titanium (III) qubits on Au (111): electron delocalization ruled by molecular packing
Organometallic sandwich complexes are versatile molecular systems that have been
recently employed for single-molecule manipulation and spin sensing experiments. Among …
recently employed for single-molecule manipulation and spin sensing experiments. Among …
Accurate nonempirical range-separated hybrid van der Waals density functional for complex molecular problems, solids, and surfaces
We introduce a new, general-purpose, range-separated hybrid van der Waals density
functional termed vdW-DF2-ahbr within the nonempirical vdW-DF method [Hyldgaard, et al …
functional termed vdW-DF2-ahbr within the nonempirical vdW-DF method [Hyldgaard, et al …
Decoding energy decomposition analysis: Machine‐learned Insights on the impact of the density functional on the bonding analysis
T Oestereich, R Tonner‐Zech… - Journal of …, 2024 - Wiley Online Library
The concept of chemical bonding is a crucial aspect of chemistry that aids in understanding
the complexity and reactivity of molecules and materials. However, the interpretation of …
the complexity and reactivity of molecules and materials. However, the interpretation of …
Coexistence of carbonyl and ether groups on oxygen-terminated (110)-oriented diamond surfaces
Diamond-based materials have unique properties that are exploited in many
electrochemical, optical, thermal, and quantum applications. When grown via chemical …
electrochemical, optical, thermal, and quantum applications. When grown via chemical …