Atomic clusters: Structure, reactivity, bonding, and dynamics
Atomic clusters lie somewhere in between isolated atoms and extended solids with distinctly
different reactivity patterns. They are known to be useful as catalysts facilitating several …
different reactivity patterns. They are known to be useful as catalysts facilitating several …
[HTML][HTML] Crystal Structure Prediction and Performance Assessment of Hydrogen Storage Materials: Insights from Computational Materials Science
X Yang, Y Li, Y Liu, Q Li, T Yang, H Jia - Energies, 2024 - mdpi.com
Hydrogen storage materials play a pivotal role in the development of a sustainable
hydrogen economy. However, the discovery and optimization of high-performance storage …
hydrogen economy. However, the discovery and optimization of high-performance storage …
A single palladium atom immerses in magnesium clusters: PdMg n (n= 2–20) clusters DFT study
BC Zhu, PJ Deng, J Guo, Z Lu, J Zhao - New Journal of Physics, 2021 - iopscience.iop.org
The structure, stability, charge transfer, and chemical bonding properties of palladium-doped
magnesium clusters, PdMg n (n= 2–20), are comprehensively researched by CALYPSO …
magnesium clusters, PdMg n (n= 2–20), are comprehensively researched by CALYPSO …
C5Li7+ and O2Li5+ as Noble‐Gas‐Trapping Agents
The noble‐gas‐trapping ability of the star‐shaped C5Li7+ cluster and O2Li5+ super‐alkali
cluster is studied by using ab initio and density functional theory (DFT) at the MP2 and M05 …
cluster is studied by using ab initio and density functional theory (DFT) at the MP2 and M05 …
Alloying ratio versus cluster size for reversible hydrogen storage in 3d transition metal doped small Mg clusters: Dispersion corrected DFT study
B Boruah, B Kalita - Journal of Energy Storage, 2023 - Elsevier
Dispersion corrected density functional theory (ωB97X-D DFT) method is used to study the
hydrogen storage behaviour of 3d TM doped small Mg clusters. Initially, hydrogenation of …
hydrogen storage behaviour of 3d TM doped small Mg clusters. Initially, hydrogenation of …
[图书][B] Concepts and methods in modern theoretical chemistry: electronic structure and reactivity
SK Ghosh, PK Chattaraj - 2013 - books.google.com
Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and
Reactivity, the first book in a two-volume set, focuses on the structure and reactivity of …
Reactivity, the first book in a two-volume set, focuses on the structure and reactivity of …
Can Starlike C6Li6 be Treated as a Potential H2 Storage Material?
The stability and reactivity of planar starlike C6Li6 and its hydrogen-adsorbed analogue
were analyzed using density functional theory and ab initio molecular dynamics …
were analyzed using density functional theory and ab initio molecular dynamics …
Unveiling the potential of superalkali cation Li 3+ for capturing nitrogen
D Yu, D Wu, JY Liu, Y Li, WM Sun - Physical Chemistry Chemical …, 2020 - pubs.rsc.org
The potential of the superalkali cation Li3+ for capturing N2 and its behavior in gaseous
nitrogen have been theoretically studied at the MP2/6-311+ G (d) level. The evolution of …
nitrogen have been theoretically studied at the MP2/6-311+ G (d) level. The evolution of …
Role of aromaticity and charge of a system in its hydrogen trapping potential and vice versa
Hydrogen storage capacity of some Li+/F− doped neutral and charged aromatic/antiaromatic
systems is studied at the B3LYP, M05-2X, MPW1K and MP2 levels of theory. Various …
systems is studied at the B3LYP, M05-2X, MPW1K and MP2 levels of theory. Various …
A (T–P) Phase Diagram of Hydrogen Storage on (N4C3H)6Li6
R Das, PK Chattaraj - The Journal of Physical Chemistry A, 2012 - ACS Publications
Temperature–pressure phase diagrams are generated through the study of hydrogen
adsorption on the (N4C3H) 6Li6 cluster at the B3LYP/6-31+ G (d) level of theory. The …
adsorption on the (N4C3H) 6Li6 cluster at the B3LYP/6-31+ G (d) level of theory. The …