Predicting Carbon-13 Nuclear Magnetic Resonance Chemical Shielding Tensors in Zwitterionic L-Threonine and L-Tyrosine via Quantum Chemistry

1994 ◽  
Vol 116 (17) ◽  
pp. 7784-7786 ◽  
Author(s):  
Angel C. de Dios ◽  
David D. Laws ◽  
Eric Oldfield
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Quantum Chemistry ◽  
Chemical Shielding ◽  
Shielding Tensors ◽  
Nuclear Magnetic

Predicting9Be Nuclear Magnetic Resonance Chemical Shielding Tensors Utilizing Density Functional Theory

2004 ◽  
Vol 126 (44) ◽  
pp. 14651-14658 ◽  
Author(s):  
Paul G. Plieger ◽  
Kevin D. John ◽  
Timothy S. Keizer ◽  
T. Mark McCleskey ◽  
Anthony K. Burrell ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Density Functional ◽  
Chemical Shielding ◽  
Functional Theory ◽  
Shielding Tensors ◽  
Nuclear Magnetic

scholarly journals Experimental study of quantum simulation for quantum chemistry with a nuclear magnetic resonance simulator

2012 ◽  
Vol 370 (1976) ◽  
pp. 4734-4747 ◽  
Author(s):  
Dawei Lu ◽  
Nanyang Xu ◽  
Boruo Xu ◽  
Zhaokai Li ◽  
Hongwei Chen ◽  
...  
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Quantum Chemistry ◽  
Quantum Simulation ◽  
Isomerization Reaction ◽  
Quantum Computers ◽  
One Dimensional ◽  
Time Quantum ◽  
Near Future ◽  
Nuclear Magnetic

Quantum computers have been proved to be able to mimic quantum systems efficiently in polynomial time. Quantum chemistry problems, such as static molecular energy calculations and dynamical chemical reaction simulations, become very intractable on classical computers with scaling up of the system. Therefore, quantum simulation is a feasible and effective approach to tackle quantum chemistry problems. Proof-of-principle experiments have been implemented on the calculation of the hydrogen molecular energies and one-dimensional chemical isomerization reaction dynamics using nuclear magnetic resonance systems. We conclude that quantum simulation will surpass classical computers for quantum chemistry in the near future.

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