Počet záznamů: 1
Conformational Sampling by Ab Initio Molecular Dynamics Simulations Improves NMR Chemical Shift Predictions
SYS 0396144 LBL 02391^^^^^2200361^^^450 005 20240103202942.6 014 $a 000323193500052 $2 WOS 014 $a 84882404547 $2 SCOPUS 017 70
$a 10.1021/ct400282h $2 DOI 100 $a 20140225d m y slo 03 ba 101 0-
$a eng $d eng 102 $a US 200 1-
$a Conformational Sampling by Ab Initio Molecular Dynamics Simulations Improves NMR Chemical Shift Predictions 215 $a 10 s. 463 -1
$1 001 cav_un_epca*0039629 $1 011 $a 1549-9618 $e 1549-9626 $1 200 1 $a Journal of Chemical Theory and Computation $v Roč. 9, č. 8 (2013), s. 3806-3815 $1 210 $c American Chemical Society 610 0-
$a ab initio molecular dynamics 610 0-
$a NMR spectroscopy 610 0-
$a DFT calculations 610 0-
$a hydration 700 -1
$3 cav_un_auth*0215731 $a Dračínský $b Martin $i NMR spektroskopie $j NMR Spectroscopy $k 910/91 $l 910/91 $p UOCHB-X $w Spectral analytical methods and separations $4 070 $T Ústav organické chemie a biochemie AV ČR, v. v. i. 701 -1
$3 cav_un_auth*0293990 $a Möller $b H. M. $y DE $4 070 701 -1
$3 cav_un_auth*0293991 $a Exner $b T. E. $y DE $4 070
Počet záznamů: 1