27Al NMR Chemical Shifts in Oxide Crystals: A First-Principles Study

2009 ◽  
Vol 113 (9) ◽  
pp. 3869-3873 ◽  
Author(s):  
Minseok Choi ◽  
Katsuyuki Matsunaga ◽  
Fumiyasu Oba ◽  
Isao Tanaka
Keyword(s):  
First Principles ◽  
Chemical Shifts ◽  
27Al Nmr ◽  
Nmr Chemical Shifts ◽  
First Principles Study ◽  
Oxide Crystals

Structural Composition of First-Neighbor Shells in GeSe2 and GeSe4 Glasses from a First-Principles Analysis of NMR Chemical Shifts

2011 ◽  
Vol 115 (15) ◽  
pp. 7755-7759 ◽  
Author(s):  
Mikhail Kibalchenko ◽  
Jonathan R. Yates ◽  
Carlo Massobrio ◽  
Alfredo Pasquarello
Keyword(s):  
First Principles ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
Structural Composition

scholarly journals First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics

2020 ◽  
Vol 59 (23) ◽  
pp. 17509-17518
Author(s):  
Abril C. Castro ◽  
David Balcells ◽  
Michal Repisky ◽  
Trygve Helgaker ◽  
Michele Cascella
Keyword(s):  
1H Nmr ◽  
First Principles ◽  
Chemical Shifts ◽  
First Principles Calculation ◽  
Nmr Chemical Shifts ◽  
Complex Metal

NMR chemical shifts in proton conducting crystals from first principles

2003 ◽  
Vol 625 (1-3) ◽  
pp. 283-288 ◽  
Author(s):  
Daniel Sebastiani ◽  
Gillian Goward ◽  
Ingo Schnell ◽  
Hans Wolfgang Spiess
Keyword(s):  
First Principles ◽  
Chemical Shifts ◽  
Proton Conducting ◽  
Nmr Chemical Shifts

NMR chemical shifts in periodic systems from first principles

2002 ◽  
Vol 147 (1-2) ◽  
pp. 707-710 ◽  
Author(s):  
Daniel Sebastiani ◽  
Gillian Goward ◽  
Ingo Schnell ◽  
Michele Parrinello
Keyword(s):  
First Principles ◽  
Chemical Shifts ◽  
Periodic Systems ◽  
Nmr Chemical Shifts

scholarly journals Core level shifts as indicators of Cr chemistry on hydroxylated α-Al2O3(0001): a combined photoemission and first-principles study

2021 ◽  
Vol 23 (38) ◽  
pp. 21852-21862
Author(s):  
Maya Messaykeh ◽  
Stéphane Chenot ◽  
Pascal David ◽  
Gregory Cabailh ◽  
Jacques Jupille ◽  
...  
Keyword(s):  
Chemical Reaction ◽  
First Principles ◽  
Chemical Shifts ◽  
Core Level ◽  
Atomistic Simulations ◽  
Oh Groups ◽  
First Principles Study ◽  
Level Shifts ◽  
Α Al2o3

Core level photoemission combined with atomistic simulations of chemical shifts evidences a chemical reaction between Cr and residual OH groups at the Al2O3(000) surface.

scholarly journals First Principles Calculations of NMR Chemical Shifts of Liquid Water at an Amorphous Silica Interface

2012 ◽  
Vol 226 (11-12) ◽  
pp. 1415-1424 ◽  
Author(s):  
Xiang Yang Guo ◽  
Tobias Watermann ◽  
Shane Keane ◽  
Christoph Allolio ◽  
Daniel Sebastiani
Keyword(s):  
Amorphous Silica ◽  
Liquid Water ◽  
First Principles ◽  
Chemical Shifts ◽  
First Principles Calculations ◽  
Nmr Chemical Shifts
Sign in / Sign up

Export Citation Format

Share Document