A converse approach to the calculation of NMR shielding tensors
نویسندگان
چکیده
T. Thonhauser, 2, ∗ D. Ceresoli, Arash A. Mostofi, † Nicola Marzari, David Vanderbilt, and R. Resta Department of Physics, Wake Forest University, Winston-Salem, North Carolina 27109, USA. Department of Materials Science and Engineering, MIT, Cambridge, Massachusetts 02139, USA. Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA. Dipartimento di Fisica Teorica Università di Trieste and INFM-DEMOCRITOS, Trieste, Italy.
منابع مشابه
An ab initio quantum chemical investigation of TOMS nmr SHIELDING TENSORS IN Adenine-thymine, Adenine-uracil, Guanine-Cytosine & uracil-quartet: comparison between theoretical and experimental results
We have evaluated the NMR shielding tensors for A:T,G:C,A:U in Watson-crick, and U-quartet. We have computed NMR shielding tensors at B31YP level by using 6-31G(d) basis set. We have compute anisotropy and asymmetry in A:T,G:C,A:U and U-quartet. The NMR shielding tensors were calculated using the GIAO method. The natural bonding orbital analysis (NBO) were performed. NBO calculation have been ...
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