scholarly journals Calculating NMR Chemical Shifts for Paramagnetic Metal Complexes from First-Principles

2015 ◽  
Vol 6 (12) ◽  
pp. 2183-2188 ◽  
Author(s):  
Frédéric Gendron ◽  
Kamal Sharkas ◽  
Jochen Autschbach
Keyword(s):  
Metal Complexes ◽  
First Principles ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
Paramagnetic Metal

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 A 195Pt NMR study on zero-magnetic-field splitting and the phosphorescence properties in the excited triplet states of cyclometalated platinum(ii) complexes

2020 ◽  
Vol 49 (19) ◽  
pp. 6363-6367
Author(s):  
Soichiro Akagi ◽  
Sho Fujii ◽  
Noboru Kitamura
Keyword(s):  
Magnetic Field ◽  
Metal Complexes ◽  
Chemical Shifts ◽  
Zero Magnetic Field ◽  
Triplet States ◽  
Field Splitting ◽  
Excited Triplet ◽  
Nmr Chemical Shifts ◽  
Nmr Study ◽  
Excited Triplet States

The strength of zero-magnetic-field splitting in the excited triplet states of metal complexes is reflected in the metal NMR chemical shifts.

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
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