334 related articles for article (PubMed ID: 21381179)
21. Two-component relativistic hybrid density functional computations of nuclear spin-spin coupling tensors using Slater-type basis sets and density-fitting techniques.
Autschbach J
J Chem Phys; 2008 Sep; 129(9):094105. PubMed ID: 19044863
[TBL] [Abstract][Full Text] [Related]
22. Understanding the NMR chemical shifts for 6-halopurines: role of structure, solvent and relativistic effects.
Standara S; Malináková K; Marek R; Marek J; Hocek M; Vaara J; Straka M
Phys Chem Chem Phys; 2010 May; 12(19):5126-39. PubMed ID: 20445915
[TBL] [Abstract][Full Text] [Related]
23. Modeling of heavy-atom-ligand NMR spin-spin coupling in solution: molecular dynamics study and natural bond orbital analysis of Hg-C coupling constants.
Zheng S; Autschbach J
Chemistry; 2011 Jan; 17(1):161-73. PubMed ID: 21207613
[TBL] [Abstract][Full Text] [Related]
24. Analyzing molecular properties calculated with two-component relativistic methods using spin-free natural bond orbitals: NMR spin-spin coupling constants.
Autschbach J
J Chem Phys; 2007 Sep; 127(12):124106. PubMed ID: 17902892
[TBL] [Abstract][Full Text] [Related]
25. New Karplus equations for 2JHH, 3JHH, 2JCH, 3JCH, 3JCOCH, 3JCSCH, and 3JCCCH in some aldohexopyranoside derivatives as determined using NMR spectroscopy and density functional theory calculations.
Tafazzoli M; Ghiasi M
Carbohydr Res; 2007 Oct; 342(14):2086-96. PubMed ID: 17583685
[TBL] [Abstract][Full Text] [Related]
26. Toward an accurate determination of 195Pt chemical shifts by density functional computations: the importance of unspecific solvent effects and the dependence of Pt magnetic shielding constants on structural parameters.
Sterzel M; Autschbach J
Inorg Chem; 2006 Apr; 45(8):3316-24. PubMed ID: 16602791
[TBL] [Abstract][Full Text] [Related]
27. Zeroth order regular approximation approach to parity violating nuclear magnetic resonance shielding tensors.
Nahrwold S; Berger R
J Chem Phys; 2009 Jun; 130(21):214101. PubMed ID: 19508050
[TBL] [Abstract][Full Text] [Related]
28. Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: a comparison of three relativistic computational methods.
Arcisauskaite V; Melo JI; Hemmingsen L; Sauer SP
J Chem Phys; 2011 Jul; 135(4):044306. PubMed ID: 21806118
[TBL] [Abstract][Full Text] [Related]
29. A comparative relativistic DFT and ab initio study on the structure and thermodynamics of the oxofluorides of uranium(IV), (V) and (VI).
Shamov GA; Schreckenbach G; Vo TN
Chemistry; 2007; 13(17):4932-47. PubMed ID: 17373000
[TBL] [Abstract][Full Text] [Related]
30. Hydrolysis of cisplatin--a first-principles metadynamics study.
Lau JK; Ensing B
Phys Chem Chem Phys; 2010 Sep; 12(35):10348-55. PubMed ID: 20582358
[TBL] [Abstract][Full Text] [Related]
31. NMR chemical shielding and spin-spin coupling constants of liquid NH3: a systematic investigation using the sequential QM/MM method.
Gester RM; Georg HC; Canuto S; Caputo MC; Provasi PF
J Phys Chem A; 2009 Dec; 113(52):14936-42. PubMed ID: 19746949
[TBL] [Abstract][Full Text] [Related]
32. Solvent effects on the spin-spin coupling constants of acetylene revisited: supermolecular and polarizable continuum model calculations.
Pecul M; Ruud K
Magn Reson Chem; 2004 Oct; 42 Spec no():S128-37. PubMed ID: 15366048
[TBL] [Abstract][Full Text] [Related]
33. 1H and 13C NMR chemical shifts and spin-spin coupling constants in trans- and cis-decalins.
Dodziuk H; Jaszuński M; Schilf W
Magn Reson Chem; 2005 Aug; 43(8):639-46. PubMed ID: 15915544
[TBL] [Abstract][Full Text] [Related]
34. Relativistic effects on the NMR parameters of Si, Ge, Sn, and Pb alkynyl compounds: Scalar versus spin-orbit effects.
Demissie TB
J Chem Phys; 2017 Nov; 147(17):174301. PubMed ID: 29117685
[TBL] [Abstract][Full Text] [Related]
35. Theoretical investigation of the apparently irregular behavior of pt-pt nuclear spin-spin coupling constants.
Autschbach J; Igna CD; Ziegler T
J Am Chem Soc; 2003 Jan; 125(4):1028-32. PubMed ID: 12537502
[TBL] [Abstract][Full Text] [Related]
36. NMR solvent shifts of acetonitrile from frozen density embedding calculations.
Bulo RE; Jacob CR; Visscher L
J Phys Chem A; 2008 Mar; 112(12):2640-7. PubMed ID: 18302351
[TBL] [Abstract][Full Text] [Related]
37. NMR and DFT analysis of trisaccharide from heparin repeating sequence.
Hricovíni M; Driguez PA; Malkina OL
J Phys Chem B; 2014 Oct; 118(41):11931-42. PubMed ID: 25254635
[TBL] [Abstract][Full Text] [Related]
38. QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study.
Sinnecker S; Neese F
J Comput Chem; 2006 Sep; 27(12):1463-75. PubMed ID: 16807973
[TBL] [Abstract][Full Text] [Related]
39. Quantum chemistry-based NMR spin Hamiltonian parameters of GABA for quantitation in magnetic resonance spectroscopy.
Allouche AR; Aubert-Frécon M; Graveron-Demilly D
Phys Chem Chem Phys; 2007 Jun; 9(24):3098-103. PubMed ID: 17612733
[TBL] [Abstract][Full Text] [Related]
40. Relative importance of first and second derivatives of nuclear magnetic resonance chemical shifts and spin-spin coupling constants for vibrational averaging.
Dracínský M; Kaminský J; Bour P
J Chem Phys; 2009 Mar; 130(9):094106. PubMed ID: 19275395
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]