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Fluorinated carbon and boron nitride fullerenes for drug Delivery: Computational study of structure and adsorption
We applied a genetic algorithm combined with the B3LYP/6-311G** approach to determine
the structures of low-energy isomers of partially fluorinated fullerenes, the number of which …
the structures of low-energy isomers of partially fluorinated fullerenes, the number of which …
Non-nuclear attractors in small charged lithium clusters, Li mq (m= 2–5, q=±1), with QTAIM and the Ehrenfest force partitioning
In this investigation we explore the function and existence of the non-nuclear attractor (NNA)
for a series of small charged lithium clusters Limq (m= 2–5, q=±1) using QTAIM and the …
for a series of small charged lithium clusters Limq (m= 2–5, q=±1) using QTAIM and the …
Magnetic Superatoms in VLin (n = 1–13) Clusters: A First-Principles Prediction
M Zhang, J Zhang, X Feng, H Zhang… - The Journal of …, 2013 - ACS Publications
We demonstrated a first-principles investigation to search for magnetic superatoms in the
vanadium-doped lithium clusters VLi n (n= 1–13). The stabilities of VLi n clusters were …
vanadium-doped lithium clusters VLi n (n= 1–13). The stabilities of VLi n clusters were …
[HTML][HTML] Structural evolution and electronic properties of doped boron clusters Ta2Bn (n= 10∼ 20): Ta2B16 and Ta2B18 with strong aromaticity
QY Li, YF Hu, YY Li, XF Tian, YQ Yuan, H Yang, M He - Results in Physics, 2023 - Elsevier
In this work, we combine the CALYPSO method with DFT calculations to conduct a
comprehensive structural search of Ta 2 B n (n= 10∼ 20) clusters. Among all the candidate …
comprehensive structural search of Ta 2 B n (n= 10∼ 20) clusters. Among all the candidate …
Search for the global minimum structures of AlB3H2n (n = 0 − 6) clusters
The global minimum structures of AlB3H2n (n= 0–6) clusters are determined using the
stochastic search method at the B3LYP/6–31G level of theory. These initially specified …
stochastic search method at the B3LYP/6–31G level of theory. These initially specified …
The difference in the improvement of electrochemical hydrogen storage performance between two methods of coating copper on the surface of Co2B alloy
J Lv, Q Wang, J Zhao, W Liu, P Chen, H Liu - Chemical Physics Letters, 2020 - Elsevier
The Co 2 B hydrogen storage alloy is synthetized by high temperature solid phase process.
Copper coated Co 2 B alloys are prepared by ball milling and element replacement reaction …
Copper coated Co 2 B alloys are prepared by ball milling and element replacement reaction …
First-Principles Investigation of Trimetallic Clusters: GaMnLi n (n = 1–12)
J Zhang, L Zhao, X Feng, H Zhang, M Zhang… - Journal of Cluster …, 2017 - Springer
The lowest-energy structures and low-lying isomers of double impurity atoms, Ga and Mn,
doped Li n (n= 1–12) clusters have been systematically investigated using density functional …
doped Li n (n= 1–12) clusters have been systematically investigated using density functional …
The geometry, electronic and magnetic properties of VLin (n = 2–13) clusters using the first-principles and PSO method
H Liu, H Cao, X Cui, H Duan, Q **g, Q Wang - Molecular Physics, 2020 - Taylor & Francis
In this paper, the growth pattern, magnetic and electronic structure of VLi n (n= 2–13)
clusters are studied using density functional theory in generalised gradient approximation …
clusters are studied using density functional theory in generalised gradient approximation …
Stochastic search, fragmentation, electronic and reactivity properties of neutral and cationic hydrogenated Li6 clusters
In this study we investigated the lowest energy structures of neutral and cationic Li 6 H n (n=
0–7) clusters using ab initio calculations based on DFT and CCSD (T) methods. We used …
0–7) clusters using ab initio calculations based on DFT and CCSD (T) methods. We used …
[PDF][PDF] PUBLISHED VERSION: https://doi. org/10.1016/j. molliq. 2022.118773 FLUORINATED CARBON AND BORON NITRIDE FULLERENES FOR DRUG DELIVERY …
We applied a genetic algorithm combined with the B3LYP/6-311G** approach to determine
the structures of low-energy isomers of partially fluorinated fullerenes, the number of which …
the structures of low-energy isomers of partially fluorinated fullerenes, the number of which …