1 
gauge independent atomic orbital
(170 times)

Molecular Biology (129 times)

DFT (53 times) NMR (40 times) MEP (39 times)

1993 Ab initio calculations of the 1H and 14N NMR shielding constants in solid ammonia.

2 
gauge including atomic orbital
(108 times)

Chemistry (59 times)

DFT (30 times) NBO (21 times) HF (14 times)

1998 The effects of hydrolysis and oligomerization upon the NMR shieldings of Be+2 and Al+3 species in aqueous solution.

3 
gaugeindependent atomic orbital method
(2 times)

Chemistry (1 time)

CSs (1 time) DFT (1 time) NBO (1 time)

2018 Synthesis, Spectroscopic Characterization, and TimeDependent DFT Calculations of 1Methyl5phenyl5Hpyrido[1,2a]quinazoline3,6dione and Its Starting Precursor in Different Solvents.

4 
gauge including orbital
(1 time)

Biophysics (1 time)

TZP (1 time)

2005 Assessment of theoretical prediction of the NMR shielding tensor of 195PtClxBr(6x)(2) complexes by DFT calculations: experimental and computational results.

5 
gauge including/invariant atomic orbital
(1 time)

Chemistry (1 time)

DFT (1 time) MMFF (1 time)

2010 DFTGIAO(1)H NMR chemical shifts prediction for the spectral assignment and conformational analysis of the anticholinergic drugs ()scopolamine and ()hyoscyamine.

6 
gauge invariant atomic model
(1 time)

Chemistry (1 time)

DFT (1 time) rMD (1 time)

2007 Quantum chemical and nuclear magnetic resonance spectral studies on molecular properties and electronic structure of berberine and berberrubine.

7 
geometric aspects have been determined together with absolute shieldings
(1 time)

Nuclear Medicine (1 time)



2008 Cation dinitrogen complexes [N(2)...X...N(2)]+, X+=H+, Li+, Na+, Be(2+), Mg(2+).
