scholarly journals Hyperfine interactions in aqueous solution of Cr3+: an ab initio molecular dynamics study

2005 ◽  
Vol 115 (2-3) ◽  
pp. 190-195 ◽  
Author(s):  
Oleg V. Yazyev ◽  
Lothar Helm
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Ab Initio ◽  
Hyperfine Interactions ◽  
Ab Initio Molecular Dynamics

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

Explaining Asymmetric Solvation of Pt(II) versus Pd(II) in Aqueous Solution Revealed by Ab Initio Molecular Dynamics Simulations

2008 ◽  
Vol 4 (12) ◽  
pp. 2108-2121 ◽  
Author(s):  
Elizabeth C. Beret ◽  
José M. Martínez ◽  
Rafael R. Pappalardo ◽  
Enrique Sánchez Marcos ◽  
Nikos L. Doltsinis ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

Protonation-modulated localization of excess electrons in histidine aqueous solutions revealed by ab initio molecular dynamics simulations: anion-centered versus cation-centered localization

2017 ◽  
Vol 19 (21) ◽  
pp. 13807-13818
Author(s):  
Liang Gao ◽  
Yuxiang Bu
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Ab Initio ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Excess Electrons ◽  
Dynamics Simulations

In this work, we present an ab initio molecular dynamics simulation study on the interaction of an excess electron (EE) with histidine in its aqueous solution.

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