Number of the records: 1
Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory
SYS 0164312 LBL 01353^^^^^2200229^^^450 005 20250320130644.2 100 $a 20120604d m y slo 03 ba 101 0-
$a eng 102 $a US 200 1-
$a Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory $d Výpočty NMR konštánt nezávislých od kalibračného počiatku v relativistickej štvorkomponentnej teórii $f Miroslav Iliaš, Trond Saue, Thomas Enevoldsen, Hans Jorgen Aa. Jensen $z slo 330 0-
$a The use of perturbation-dependent London atomic orbitals, also called gauge including atomic orbitals, has proven efficient for calculations of NMR shielding constants and other magnetic properties in the nonrelativistic framework. In this paper, the theory of London atomic orbitals for NMR shieldings is extended to the four-component relativistic framework and our implementation is described 463 -1
$1 001 umb_un_cat*0297512 $1 011 $a 0021-9606 $1 011 $a 1089-7690 $1 200 1 $a The Journal of Chemical Physics $v Vol. 131, no. 12 (2009), pp. 124119-124119-13 $1 210 $a New York $c American Institute of Physics $d 2009 606 0-
$3 umb_un_auth*0210132 $a gauge origin independent calculations 606 0-
$3 umb_un_auth*0210133 $a nuclear magnetic shielding 606 0-
$3 umb_un_auth*0210134 $a relativistic four-component theory 700 -1
$3 umb_un_auth*0173565 $a Iliaš $b Miroslav $f 1975- $p UMBFP08 $9 50 $4 070 $T Katedra chémie 701 -1
$3 umb_un_auth*0180312 $a Saue $b Trond $4 070 $9 20 701 -1
$3 umb_un_auth*0210136 $a Enevoldsen $b Thomas $4 070 $9 15 701 -1
$3 umb_un_auth*0206339 $a Jensen $b Hans Jorgen Aagaard $4 070 $9 15 801 $a SK $b BB301 $g AACR2 $9 unimarc sk T85 $x existuji fulltexy
Number of the records: 1