Bimetallic sites for catalysis: from binuclear metal sites to bimetallic nanoclusters and nanoparticles
Heterogeneous bimetallic catalysts have broad applications in industrial processes, but
achieving a fundamental understanding on the nature of the active sites in bimetallic …
achieving a fundamental understanding on the nature of the active sites in bimetallic …
NWPEsSe: an adaptive-learning global optimization algorithm for nanosized cluster systems
Global optimization constitutes an important and fundamental problem in theoretical studies
in many chemical fields, such as catalysis, materials, or separations problems. In this paper …
in many chemical fields, such as catalysis, materials, or separations problems. In this paper …
Exploring the Opportunity of Missing Linker Defect-Induced Acetic Acid Synthesis over Heterometallic Fe2M-Based Metal–Organic Frameworks
Although a lot of effort has been directed toward individual utilization of CO2 and CH4,
simultaneous transformation of CH4 and CO2 to acetic acid provides a green route for …
simultaneous transformation of CH4 and CO2 to acetic acid provides a green route for …
Evaluation the synergistic antitumor effect of methotrexate–camptothecin codelivery prodrug from self‐assembly process to acid‐catalyzed both drugs release: A …
Therapeutic efficiency of amphiphilic methotrexate–camptothecin (MTX‐CPT) prodrug
compared to free drug mixture (MTX/CPT) has been investigated using all‐atom molecular …
compared to free drug mixture (MTX/CPT) has been investigated using all‐atom molecular …
Methane activation on dual-atom catalysts supported on graphene
Dual-atom Fe catalysts supported by three nitrogen atom doped graphene (Fe–TM/GP,
where TM= Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) are explored for methane adsorption and …
where TM= Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) are explored for methane adsorption and …
Mechanism of the reaction of VB5+ cluster with methane from density functional theory calculations
The structure of VB 5+ cluster and the reaction of this cluster with methane are investigated
with density functional theory. The A-VB 5+ and B-VB 5+ are two lowest energy structures of …
with density functional theory. The A-VB 5+ and B-VB 5+ are two lowest energy structures of …
Geometric and Electronic Structures of VB40/+ Clusters and Reactivity of the Cationic Cluster with Methane from Quantum Chemical Calculations
Quantum chemical methods have been employed to study the geometric and electronic
structures of VB40/+ clusters and the mechanism of the reaction of the cationic clusters with …
structures of VB40/+ clusters and the mechanism of the reaction of the cationic clusters with …
Insight into the structure and bonding of copper (i) iodide clusters and a cluster-based coordination polymer
The geometric structure and bonding pattern of selected copper (I) iodide clusters
([Cu4Ij]+(4− j), 2≤ j≤ 8) were understood by density functional theory (DFT). The global …
([Cu4Ij]+(4− j), 2≤ j≤ 8) were understood by density functional theory (DFT). The global …
DFT Studies of Interaction between Methane and Single Metal Atoms: Co, Rh, Ir, Ni, Pd, and Pt
C Mason, L Wang - 2023 - chemrxiv.org
Density functional theory (DFT) calculations were performed to study the interactions
between methane and single atom of six metals, Co, Rh, Ir, Ni, Pd, and Pt. Understanding …
between methane and single atom of six metals, Co, Rh, Ir, Ni, Pd, and Pt. Understanding …
The artificial bee colony algorithm for global optimization of nanosized clusters
J Zhang, VA Glezakou - 2019 - chemrxiv.org
Global optimization of nanosized clusters is an important and fundamental problem in
theoretical studies in many chemical fields, like catalysis, material, or energy chemistry, etc …
theoretical studies in many chemical fields, like catalysis, material, or energy chemistry, etc …