Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological …
Benzene is the emblematic example of an aromatic molecule, and the problem of its
structure has given rise to a chemical serial story running over several decades. The …
structure has given rise to a chemical serial story running over several decades. The …
Quantum Monte Carlo and related approaches
As the name implies, Monte Carlo (MC) methods employ random numbers to solve
problems. The range of problems that may be treated by MC is substantial; these include …
problems. The range of problems that may be treated by MC is substantial; these include …
Twin-graphene: a promising anode material for lithium-ion batteries with ultrahigh specific capacity
S Gao, E Abduryim, C Chen, C Dong… - The Journal of …, 2023 - ACS Publications
Lithium-ion batteries have long been the focus of energy storage. The potential application
of carbon-derived structures as lithium-ion battery anodes was examined using the first …
of carbon-derived structures as lithium-ion battery anodes was examined using the first …
Axially deformed solution of the Skyrme–Hartree–Fock–Bogolyubov equations using the transformed harmonic oscillator basis (III) HFBTHO (v3. 00): A new version of …
We describe the new version 3.00 of the code hfbtho that solves the nuclear Hartree–Fock
(HF) or Hartree–Fock–Bogolyubov (HFB) problem by using the cylindrical transformed …
(HF) or Hartree–Fock–Bogolyubov (HFB) problem by using the cylindrical transformed …
Electron localization function at the correlated level
The electron localization function (ELF) has been proven so far a valuable tool to determine
the location of electron pairs. Because of that, the ELF has been widely used to understand …
the location of electron pairs. Because of that, the ELF has been widely used to understand …
Electron and nucleon localization functions of oganesson: approaching the thomas-fermi limit
Fermion localization functions are used to discuss electronic and nucleonic shell structure
effects in the superheavy element oganesson, the heaviest element discovered to date. Spin …
effects in the superheavy element oganesson, the heaviest element discovered to date. Spin …
Six questions on topology in theoretical chemistry
The paper collects the answers of the authors to the following questions:• What is the
significance of topological approach?• Can new chemical concepts be found by a …
significance of topological approach?• Can new chemical concepts be found by a …
First-principles calculation of the effect of V content on the properties of NbMoTaWVx refractory high-entropy alloys
Y Liu, K Zhang, H Wu, Q Wang, F Wu, C He… - Materials Today …, 2024 - Elsevier
This work focused on the influence of V content on NbMoTaWVx (x= 0.00, 0.25, 0.50, 0.75,
1.00, 1.25, 1.50, 1.75, 2.00) refractory high-entropy alloys (RHEAs). The influence of V …
1.00, 1.25, 1.50, 1.75, 2.00) refractory high-entropy alloys (RHEAs). The influence of V …
Li decorated graphene like MgN4 monolayer for hydrogen storage: A first-principles approach
A Jalil, T Zhao, A Kanwal, S Hussain - Surfaces and Interfaces, 2024 - Elsevier
The rapid advancement of hydrogen storage materials possessing high storage capacity,
long life-cycle, reversibility, and rapid kinetics is a trending issue. Metal decoration of a two …
long life-cycle, reversibility, and rapid kinetics is a trending issue. Metal decoration of a two …
Nucleon localization and fragment formation in nuclear fission
Background: An electron localization measure was originally introduced to characterize
chemical bond structures in molecules. Recently, a nucleon localization based on Hartree …
chemical bond structures in molecules. Recently, a nucleon localization based on Hartree …