A systematic investigation of acetylene activation and hydracyanation of the activated acetylene on Aun (n = 3–10) clusters via density functional theory

2016 ◽  
Vol 18 (20) ◽  
pp. 13830-13843 ◽  
Author(s):  
Seema Gautam ◽  
Abir De Sarkar
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Systematic Investigation ◽  
Functional Theory

Vinyl isocyanide formation: adsorption of C2H2 and HCN in succession on the Au9 cluster; towards polymerization: clustering of C2H2 on Au9.

scholarly journals Computational Framework for a Systematic Investigation of Anionic Redox Process in Li-Rich Compounds

2019 ◽  
Author(s):  
Alexander Tygesen ◽  
Jinhyun Chang ◽  
Tejs Vegge ◽  
Juan Maria García Lastra
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Study ◽  
Systematic Investigation ◽  
Redox Processes ◽  
Oxygen Species ◽  
Computational Framework ◽  
Functional Theory ◽  
Redox Species ◽  
Formation And Evolution

Computational study of anionic redox processes in Li2MnO3, and newly developed methods for identifying and studying the evolution of anionic redox using density functional theory (DFT). A method for identifying localized anionic redox species is applied to a set of structures relaxed using the VASP software. A preconditioning scheme is presented to promote the formation of peroxo-like oxygen species, and study the formation and evolution of anionic redox.

scholarly journals Computational Framework for a Systematic Investigation of Anionic Redox Process in Li-Rich Compounds

2019 ◽  
Author(s):  
Alexander Tygesen ◽  
Jinhyun Chang ◽  
Tejs Vegge ◽  
Juan Maria García Lastra
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Study ◽  
Systematic Investigation ◽  
Redox Processes ◽  
Oxygen Species ◽  
Computational Framework ◽  
Functional Theory ◽  
Redox Species ◽  
Formation And Evolution

Computational study of anionic redox processes in Li2MnO3, and newly developed methods for identifying and studying the evolution of anionic redox using density functional theory (DFT). A method for identifying localized anionic redox species is applied to a set of structures relaxed using the VASP software. A preconditioning scheme is presented to promote the formation of peroxo-like oxygen species, and study the formation and evolution of anionic redox.

Effects of single and double nickel doping on boron clusters: stabilization of tubular structures in BnNim, n = 2–22, m = 1, 2

2019 ◽  
Vol 21 (16) ◽  
pp. 8365-8375 ◽  
Author(s):  
Nguyen Minh Tam ◽  
Long Van Duong ◽  
Hung Tan Pham ◽  
Minh Tho Nguyen ◽  
My Phuong Pham-Ho
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Systematic Investigation ◽  
Tubular Structures ◽  
Functional Theory ◽  
Nickel Doping ◽  
Relative Stabilities ◽  
Boron Clusters

A systematic investigation on structure, relative stabilities, dissociation behavior and bonding of the singly and doubly Ni doped boron clusters BnNim with n = 2–22 and m = 1–2, was carried out using density functional theory (TPSSh functional) calculations.

scholarly journals MODERN APPLICATIONS OF COVARIANT DENSITY FUNCTIONAL THEORY

2011 ◽  
Vol 20 (02) ◽  
pp. 235-243 ◽  
Author(s):  
P. RING ◽  
H. ABUSARA ◽  
A.V. AFANASJEV ◽  
G.A. LALAZISSIS ◽  
T. NIKŠIĆ ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Quantum Phase Transitions ◽  
Mean Field Theory ◽  
Mean Field ◽  
Microscopic Theory ◽  
Systematic Investigation ◽  
Functional Theory ◽  
Covariant Density Functional Theory ◽  
Covariant Density

Modern applications of Covariant Density Functional Theory (CDFT) are discussed. First we show a systematic investigation of fission barriers in actinide nuclei within constraint relativistic mean field theory allowing for triaxial deformations. In the second part we discuss a microscopic theory of quantum phase transitions (QPT) based on the relativistic generator coordinate method.

Mechano-chemical stability and water effect on gas selectivity in mixed-metal zeolitic imidazolate frameworks: a systematic investigation from van der Waals corrected density functional theory

2020 ◽  
Vol 22 (3) ◽  
pp. 1598-1610 ◽  
Author(s):  
Diem Thi-Xuan Dang ◽  
Huong Thi-Diem Nguyen ◽  
Nam Thoai ◽  
Jer-Lai Kuo ◽  
Nhung Tuyet Thi Nguyen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Chemical Stability ◽  
Density Functional ◽  
Van Der Waals ◽  
Systematic Investigation ◽  
Zeolitic Imidazolate Frameworks ◽  
Water Effect ◽  
Functional Theory ◽  
Mixed Metal ◽  
Gas Selectivity

A series of Zn/Cu Zeolitic Imidazolate Frameworks (ZIFs) ZIF-202, -203, and -204 are systematically investigated by Density Functional Theory (DFT) with and without van der Waals (vdW) corrections.

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