Gadolinium (III) ion in liquid water: Structure, dynamics, and magnetic interactions from first principles

2007 ◽  
Vol 127 (8) ◽  
pp. 084506 ◽  
Author(s):  
Oleg V. Yazyev ◽  
Lothar Helm
Keyword(s):  
Liquid Water ◽  
First Principles ◽  
Water Structure ◽  
Magnetic Interactions ◽  
Structure Dynamics

Direct versus Mediated Through-Space Magnetic Interactions: A First Principles, Bottom-Up Reinvestigation of the Magnetism of the Pyridyl-Verdazyl:Hydroquinone Molecular Co-Crystal

2006 ◽  
Vol 12 (15) ◽  
pp. 3995-4005 ◽  
Author(s):  
Joaquim Jornet ◽  
Mercè Deumal ◽  
Jordi Ribas-Ariño ◽  
Michael J. Bearpark ◽  
Michael A. Robb ◽  
...  
Keyword(s):  
First Principles ◽  
Magnetic Interactions ◽  
Bottom Up

scholarly journals Network equilibration and first-principles liquid water

2004 ◽  
Vol 121 (22) ◽  
pp. 11136 ◽  
Author(s):  
M. V. Fernández-Serra ◽  
Emilio Artacho
Keyword(s):  
Liquid Water ◽  
First Principles

Some peculiarities of liquid water structure

2003 ◽  
Vol 106 (2-3) ◽  
pp. 167-177 ◽  
Author(s):  
N.A. Chumaevskii ◽  
M.N. Rodnikova
Keyword(s):  
Liquid Water ◽  
Water Structure

scholarly journals Structure and chemistry of graphene oxide in liquid water from first principles

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Félix Mouhat ◽  
François-Xavier Coudert ◽  
Marie-Laure Bocquet
Keyword(s):  
Graphene Oxide ◽  
Liquid Water ◽  
First Principles

scholarly journals Reactivity and energy level of a localized hole in liquid water

2018 ◽  
Vol 20 (48) ◽  
pp. 30281-30289 ◽  
Author(s):  
Francesco Ambrosio ◽  
Alfredo Pasquarello
Keyword(s):  
Energy Level ◽  
Liquid Water ◽  
First Principles ◽  
Hole Capture ◽  
Redox Level

Reaction and redox level of hole capture in liquid water from first principles.

Unusual interfacial magnetic interactions for τ-MnAl with Fe(Co) atomic layers

2019 ◽  
Vol 21 (5) ◽  
pp. 2443-2452 ◽  
Author(s):  
Junwei Tong ◽  
Yuxuan Feng ◽  
Fubo Tian ◽  
Lianqun Zhou ◽  
Gaowu Qin ◽  
...  
Keyword(s):  
First Principles ◽  
Magnetic Interaction ◽  
Magnetic Interactions ◽  
Coupling Mechanism ◽  
First Principles Calculations

The interfacial magnetic interaction and coupling mechanism for τ-MnAl with Fe(Co) atomic layers have been studied using first principles calculations.

Sign in / Sign up

Export Citation Format

Share Document