A prototype transition-metal olefin complex C2H4⋯AgCl synthesised by laser ablation and characterised by rotational spectroscopy and ab initio methods

2011 ◽  
Vol 135 (2) ◽  
pp. 024315 ◽  
Author(s):  
Susanna L. Stephens ◽  
David P. Tew ◽  
Victor A. Mikhailov ◽  
Nicholas R. Walker ◽  
Anthony C. Legon
Keyword(s):  
Laser Ablation ◽  
Transition Metal ◽  
Ab Initio ◽  
Rotational Spectroscopy ◽  
Ab Initio Methods

scholarly journals H3P⋯AgI: generation by laser-ablation and characterization by rotational spectroscopy and ab initio calculations

2016 ◽  
Vol 18 (28) ◽  
pp. 18971-18977 ◽  
Author(s):  
Susanna L. Stephens ◽  
David P. Tew ◽  
Nicholas R. Walker ◽  
Anthony C. Legon
Keyword(s):  
Laser Ablation ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Rotational Spectroscopy ◽  
Dilute Mixture ◽  
Silver Metal

The new compound H3P⋯AgI has been synthesized in the gas phase by means of the reaction of laser-ablated silver metal with a pulse of gas consisting of a dilute mixture of ICF3 and PH3 in argon.

New developments in the ab initio determination of transition metal alloys phase diagram

1993 ◽  
Vol 90 ◽  
pp. 249-254 ◽  
Author(s):  
C Wolverton ◽  
M Asta ◽  
S Ouannasser ◽  
H Dreyssé ◽  
D de Fontaine
Keyword(s):  
Phase Diagram ◽  
Transition Metal ◽  
Ab Initio ◽  
Metal Alloys ◽  
New Developments ◽  
Transition Metal Alloys

Determination of acidic dissociation constants of L-phenylalanyl-glycine and L-alanyl-L-alanine in water using ab initio methods

2014 ◽  
Vol 2 (42) ◽  
pp. 263-263
Author(s):  
Farhoush Kiani ◽  
Mahmoud Tajbakhsh ◽  
Fereydoon Ashrafi ◽  
Nesa Shafiei ◽  
Azar Bahadori ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dissociation Constants ◽  
Ab Initio Methods ◽  
Acidic Dissociation

scholarly journals Ab Initio Calculation of Surface Thermochemistry for Popular Solid Transition Metal-Based Species

ACS Omega ◽  
2021 ◽  
Author(s):  
Muhammad Fahad Arshad ◽  
Ling-Nan Wu ◽  
Achraf El Kasmi ◽  
Wu Qin ◽  
Zhen-Yu Tian
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Ab Initio Calculation

scholarly journals Early-stage formation of (hydr)oxo bridges in transition-metal catalysts for photosynthetic processes

2021 ◽  
Author(s):  
Shin Nakamura ◽  
Matteo Capone ◽  
Giuseppe Mattioli ◽  
Leonardo Guidoni
Keyword(s):  
Transition Metal ◽  
Aqueous Solutions ◽  
Ab Initio ◽  
Early Stage ◽  
Metal Catalysts ◽  
Transition Metal Catalysts ◽  
Electrochemical Potential ◽  
Ab Initio Simulations

Water-oxidizing metal-(hydr)oxo catalyst films can be generally deposited and activated by applying a positive electrochemical potential to suitable starting aqueous solutions. Here, we used ab initio simulations based on density...

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