Structure and Dynamics of the Uranyl Tricarbonate Complex in Aqueous Solution: Insights from Quantum Mechanical Charge Field Molecular Dynamics

2014 ◽  
Vol 118 (45) ◽  
pp. 12938-12951 ◽  
Author(s):  
Andreas O. Tirler ◽  
Thomas S. Hofer
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Quantum Mechanical ◽  
Structure And Dynamics ◽  
Charge Field ◽  
Mechanical Charge

Structure and Dynamics of the U4+Ion in Aqueous Solution: An ab Initio Quantum Mechanical Charge Field Molecular Dynamics Study

2009 ◽  
Vol 48 (9) ◽  
pp. 3993-4002 ◽  
Author(s):  
Robert J. Frick ◽  
Andreas B. Pribil ◽  
Thomas S. Hofer ◽  
Bernhard R. Randolf ◽  
Anirban Bhattacharjee ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Ab Initio ◽  
Quantum Mechanical ◽  
Structure And Dynamics ◽  
Charge Field ◽  
Mechanical Charge

Structure and dynamics of methanol in water: A quantum mechanical charge field molecular dynamics study

2010 ◽  
Vol 32 (5) ◽  
pp. 886-892 ◽  
Author(s):  
Syed Tarique Moin ◽  
Thomas S. Hofer ◽  
Bernhard R. Randolf ◽  
Bernd M. Rode
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanical ◽  
Structure And Dynamics ◽  
Charge Field ◽  
Mechanical Charge

Guanidinium in aqueous solution studied by quantum mechanical charge field-molecular dynamics (QMCF-MD)

2012 ◽  
Vol 14 (19) ◽  
pp. 7012 ◽  
Author(s):  
Alexander K. H. Weiss ◽  
Thomas S. Hofer ◽  
Bernhard R. Randolf ◽  
Bernd M. Rode
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Quantum Mechanical ◽  
Charge Field ◽  
Mechanical Charge

Co3+ and Ir3+ in pure liquid ammonia: Structure and dynamics from ab initio quantum mechanical charge field molecular dynamics

2020 ◽  
Vol 306 ◽  
pp. 112205
Author(s):  
Wahyu Dita Saputri ◽  
Salsabila Syani Sulaiman ◽  
Fauzi Ristika Sari ◽  
Sri Sudiono ◽  
Harno Dwi Pranowo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Liquid Ammonia ◽  
Quantum Mechanical ◽  
Pure Liquid ◽  
Structure And Dynamics ◽  
Charge Field ◽  
Mechanical Charge
Sign in / Sign up

Export Citation Format

Share Document