Recent developments and future perspective on electrochemical glucose sensors based on 2D materials
Diabetes is a health disorder that necessitates constant blood glucose monitoring. The
industry is always interested in creating novel glucose sensor devices because of the great …
industry is always interested in creating novel glucose sensor devices because of the great …
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) …
Crystal orbital bond index: covalent bond orders in solids
PC Müller, C Ertural, J Hempelmann… - The Journal of …, 2021 - ACS Publications
The crystal orbital bond index (COBI) is a new and intuitive method for quantifying covalent
bonding in solid-state materials. COBI is based on the bond index by Wiberg and Mayer and …
bonding in solid-state materials. COBI is based on the bond index by Wiberg and Mayer and …
Identifying the ground state structures of point defects in solids
Point defects are a universal feature of crystals. Their identification is addressed by
combining experimental measurements with theoretical models. The standard modelling …
combining experimental measurements with theoretical models. The standard modelling …
Modelling and understanding battery materials with machine-learning-driven atomistic simulations
VL Deringer - Journal of Physics: Energy, 2020 - iopscience.iop.org
The realistic computer modelling of battery materials is an important research goal, with
open questions ranging from atomic-scale structure and dynamics to macroscopic …
open questions ranging from atomic-scale structure and dynamics to macroscopic …
Correlating the charge transfer efficiency of metallic sulfa-isatins to design efficient NLO materials with better drug designs
S Noreen, SH Sumrra - Biometals, 2022 - Springer
The present study presents synthesis, characterization and first principle studies on metal
chelates,(1–12), of sulfonamide-isatin reacted ligands (S 1–S 3). All the products were …
chelates,(1–12), of sulfonamide-isatin reacted ligands (S 1–S 3). All the products were …
New 3d multifunctional metal chelates of sulfonamide: spectral, vibrational, molecular modeling, DFT, medicinal and in silico studies
We are reporting a new synthetic design of sulfonamide entangled Schiff base ligands as H
2 L 1 and H 2 L 2 from 4-amino-N-(3-methyl-1, 2-oxazol-5-yl) benzene-1-sulfonamide and …
2 L 1 and H 2 L 2 from 4-amino-N-(3-methyl-1, 2-oxazol-5-yl) benzene-1-sulfonamide and …
Exploring the bioactive sites of new sulfonamide metal chelates for multi-drug resistance: an experimental versus theoretical design
AU Hassan, SH Sumrra - … of Inorganic and Organometallic Polymers and …, 2022 - Springer
During this report, the synthesis, characterization, medicinal, and molecular modeling of
newly synthesized, bidentate sulfonamide metal (VO 2+, Co 2+, Ni 2+, Cu 2+, and Zn 2+) …
newly synthesized, bidentate sulfonamide metal (VO 2+, Co 2+, Ni 2+, Cu 2+, and Zn 2+) …
Designing 3d metal oxides: selecting optimal density functionals for strongly correlated materials
Transition metal oxides (TMOs) have remarkable physicochemical properties, are non-toxic,
and have low cost and high annual production, thus they are commonly studied for various …
and have low cost and high annual production, thus they are commonly studied for various …
The Orbital Origins of Chemical Bonding in Ge− Sb− Te Phase‐Change Materials
J Hempelmann, PC Müller, C Ertural… - Angewandte Chemie …, 2022 - Wiley Online Library
Layered phase‐change materials in the Ge− Sb− Te system are widely used in data storage
and are the subject of intense research to understand the quantum‐chemical origin of their …
and are the subject of intense research to understand the quantum‐chemical origin of their …