scholarly journals Reaction mechanism between small-sized Ce clusters and water molecules: an ab initio investigation on Cen + H2O

2019 ◽  
Vol 21 (7) ◽  
pp. 4006-4014 ◽  
Author(s):  
Rulong Zhou ◽  
Yang Yang ◽  
Seema Pande ◽  
Bingyan Qu ◽  
Dongdong Li ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Water Molecule ◽  
Ab Initio ◽  
Ground State ◽  
Reaction Pathways ◽  
Water Molecules ◽  
Ground State Structures ◽  
Single Water Molecule

Reactions of small-sized cerium clusters Cen (n = 1–3) with a single water molecule are systematically investigated theoretically. The ground state structures of the Cen/H2O complex and the reaction pathways between Cen + H2O are predicted.

scholarly journals A new ab initio ground-state dipole moment surface for the water molecule

2008 ◽  
Vol 128 (4) ◽  
pp. 044304 ◽  
Author(s):  
Lorenzo Lodi ◽  
Roman N. Tolchenov ◽  
Jonathan Tennyson ◽  
A. E. Lynas-Gray ◽  
Sergei V. Shirin ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Water Molecule ◽  
Ab Initio ◽  
Ground State ◽  
Ground State Dipole Moment

Reaction mechanism, energetics, and kinetics of the water-assisted thioformaldehyde + ˙OH reaction and the fate of its product radical under tropospheric conditions

2020 ◽  
Vol 22 (18) ◽  
pp. 10027-10042 ◽  
Author(s):  
Parandaman Arathala ◽  
Mark Katz ◽  
Rabi A. Musah
Keyword(s):  
Reaction Mechanism ◽  
Water Molecule ◽  
Oh Radical ◽  
Single Water Molecule ◽  
Kinetics Of

The reaction of thioformaldehyde with OH radical assisted by a single water molecule in the atmosphere is negligible.

Adsorption and desulfurization reaction mechanism of thiophene and its hydrogenated derivatives over NbC(001) and NbN(001): an ab initio DFT study

2014 ◽  
Vol 4 (8) ◽  
pp. 2550-2563 ◽  
Author(s):  
Eugenio Furtado de Souza ◽  
Teodorico C. Ramalho ◽  
Carlos Alberto Chagas ◽  
Ricardo Bicca de Alencastro
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Niobium Carbide ◽  
Dft Study ◽  
Reaction Pathways ◽  
Face Centered ◽  
Periodic Dft ◽  
Ab Initio Dft

Herein, we present periodic DFT-based calculations on the thiophene and its H-derivatives adsorption and reaction pathways over niobium carbide and nitride cubic face-centered (001) surfaces.

Ground state structures of tantalum tetraboride and triboride: an ab initio study

2016 ◽  
Vol 18 (27) ◽  
pp. 18074-18080 ◽  
Author(s):  
Shuli Wei ◽  
Da Li ◽  
Yunzhou Lv ◽  
Zhao Liu ◽  
Chunhong Xu ◽  
...  
Keyword(s):  
High Pressure ◽  
Ab Initio ◽  
Ground State ◽  
First Principle ◽  
Ab Initio Study ◽  
Space Group ◽  
Ground State Structures

Using first-principle methods, ground-state TaB3 with the monoclinic C2/m space group and high-pressure TaB4 with the orthorhombic Amm2 space group have been found.

Ground State Structures of Boron-Rich Rhodium Boride: An Ab Initio Study

2018 ◽  
Vol 35 (1) ◽  
pp. 016401
Author(s):  
Bin-Hua Chu ◽  
Yuan Zhao ◽  
Jin-Liang Yan ◽  
Da Li
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Ab Initio Study ◽  
Ground State Structures
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