Uranyl Carbonate Complexes in Aqueous Solution and Their Ligand NMR Chemical Shifts and 17O Quadrupolar Relaxation Studied by ab Initio Molecular Dynamics

2017 ◽  
Vol 56 (13) ◽  
pp. 7384-7396 ◽  
Author(s):  
Alex Marchenko ◽  
Lionel A. Truflandier ◽  
Jochen Autschbach
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Ab Initio Molecular Dynamics ◽  
Nmr Chemical Shifts ◽  
Uranyl Carbonate ◽  
Quadrupolar Relaxation ◽  
Carbonate Complexes

Ab initio molecular dynamics study of sodium NMR chemical shifts in the methylamine solution of [Na+ [2.2.2]cryptand Na−]

2021 ◽  
Vol 23 (1) ◽  
pp. 339-346
Author(s):  
Laura Abella ◽  
Adam Philips ◽  
Jochen Autschbach
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Ab Initio Molecular Dynamics ◽  
Nmr Chemical Shifts ◽  
Sodium Nmr ◽  
Free Ion ◽  
Shielding Constants

NMR shielding constants for Na− and Na+ are computed and analyzed based on ab initio molecular dynamics of [Na+ [2.2.2]cryptand Na−] in methylamine. The analysis shows why solvated sodite ions exhibit free ion-like behavior in NMR experiments.

Erbium(III) in Aqueous Solution: An Ab Initio Molecular Dynamics Study

2013 ◽  
Vol 117 (48) ◽  
pp. 15151-15156 ◽  
Author(s):  
Lorenz R. Canaval ◽  
Theerathad Sakwarathorn ◽  
Bernd M. Rode ◽  
Christoph B. Messner ◽  
Oliver M. D. Lutz ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics

Excess electron interaction with radiosensitive 5-bromopyrimidine in aqueous solution: a combined ab initio molecular dynamics and time-dependent wave-packet study

2015 ◽  
Vol 17 (30) ◽  
pp. 19797-19805 ◽  
Author(s):  
Changzhe Zhang ◽  
Yuxiang Bu
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Wave Packet ◽  
Ab Initio ◽  
Excess Electron ◽  
Time Dependent ◽  
Ab Initio Molecular Dynamics ◽  
Electron Interaction ◽  
Secondary Electrons ◽  
Target Molecule

Radiation-generated secondary electrons can induce resonance processes in a target molecule and fragment it via different pathways.

Ab Initio Molecular Dynamics Study of Uracil in Aqueous Solution

2004 ◽  
Vol 108 (22) ◽  
pp. 7458-7467 ◽  
Author(s):  
Marie-Pierre Gaigeot ◽  
Michiel Sprik
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics

Solvent Effect on the 195Pt NMR Properties in Pyridonate-Bridged PtIII Dinuclear Complex Derivatives by ab Initio Molecular Dynamics and Localized Orbital Analysis

2021 ◽  
Author(s):  
Patrick Rodrigues Batista ◽  
Lucas C Ducati ◽  
Jochen Autschbach
Keyword(s):  
Molecular Dynamics ◽  
Solvent Effect ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Structural Parameters ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Ab Initio Molecular Dynamics ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

An ab Initio molecular dynamics investigation of the solvent effect (water) on the structural parameters, electronic structure, 195Pt NMR spin-spin coupling constants (SSCCs) and chemical shifts of a series of...

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