The isotropic nuclear magnetic shielding constants of acetone in supercritical water: A sequential Monte Carlo/quantum mechanics study including solute polarization

2008 ◽  
Vol 129 (3) ◽  
pp. 034502 ◽  
Author(s):  
Tertius L. Fonseca ◽  
Kaline Coutinho ◽  
Sylvio Canuto
Keyword(s):  
Monte Carlo ◽  
Quantum Mechanics ◽  
Supercritical Water ◽  
Sequential Monte Carlo ◽  
Magnetic Shielding ◽  
Shielding Constants ◽  
Solute Polarization ◽  
Nuclear Magnetic

Nuclear magnetic shielding constants of liquid water: Insights from hybrid quantum mechanics/molecular mechanics models

2007 ◽  
Vol 126 (3) ◽  
pp. 034510 ◽  
Author(s):  
Jacob Kongsted ◽  
Christian B. Nielsen ◽  
Kurt V. Mikkelsen ◽  
Ove Christiansen ◽  
Kenneth Ruud
Keyword(s):  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Liquid Water ◽  
Magnetic Shielding ◽  
Shielding Constants ◽  
Nuclear Magnetic

Probing supercritical water with the n-π* transition of acetone: A Monte Carlo/quantum mechanics study

2007 ◽  
Vol 126 (3) ◽  
pp. 034508 ◽  
Author(s):  
Tertius L. Fonseca ◽  
Kaline Coutinho ◽  
Sylvio Canuto
Keyword(s):  
Monte Carlo ◽  
Quantum Mechanics ◽  
Supercritical Water

Atom-molecule interaction effects on nuclear magnetic shielding constants

1978 ◽  
Vol 35 (5) ◽  
pp. 1397-1403 ◽  
Author(s):  
Andrzej J. Sadlej ◽  
Matjaž Žaucer ◽  
Andrej Ažman
Keyword(s):  
Interaction Effects ◽  
Magnetic Shielding ◽  
Shielding Constants ◽  
Molecule Interaction ◽  
Nuclear Magnetic
Sign in / Sign up

Export Citation Format

Share Document