201 related articles for article (PubMed ID: 26857802)
1. Temperature Dependence of NMR Parameters Calculated from Path Integral Molecular Dynamics Simulations.
Dračínský M; Bouř P; Hodgkinson P
J Chem Theory Comput; 2016 Mar; 12(3):968-73. PubMed ID: 26857802
[TBL] [Abstract][Full Text] [Related]
2. Effects of quantum nuclear delocalisation on NMR parameters from path integral molecular dynamics.
Dračínský M; Hodgkinson P
Chemistry; 2014 Feb; 20(8):2201-7. PubMed ID: 24435841
[TBL] [Abstract][Full Text] [Related]
3. Do Models beyond Hybrid Density Functionals Increase the Agreement with Experiment for Predicted NMR Chemical Shifts or Electric Field Gradient Tensors in Organic Solids?
Iuliucci RJ; Hartman JD; Beran GJO
J Phys Chem A; 2023 Mar; 127(12):2846-2858. PubMed ID: 36940431
[No Abstract] [Full Text] [Related]
4. Theoretical investigation of hydrogen bonding effects on oxygen, nitrogen, and hydrogen chemical shielding and electric field gradient tensors of chitosan/HI salt.
Khodaei S; Hadipour NL; Kasaai MR
Carbohydr Res; 2007 Nov; 342(16):2396-403. PubMed ID: 17707780
[TBL] [Abstract][Full Text] [Related]
5. The hydrogen bond continuum in solid isonicotinic acid.
Blahut J; Štoček JR; Šála M; Dračínský M
J Magn Reson; 2022 Dec; 345():107334. PubMed ID: 36410062
[TBL] [Abstract][Full Text] [Related]
6. An investigation of lanthanum coordination compounds by using solid-state 139La NMR spectroscopy and relativistic density functional theory.
Willans MJ; Feindel KW; Ooms KJ; Wasylishen RE
Chemistry; 2005 Dec; 12(1):159-68. PubMed ID: 16224769
[TBL] [Abstract][Full Text] [Related]
7. Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass.
Vasconcelos F; Cristol S; Paul JF; Delevoye L; Mauri F; Charpentier T; Le Caër G
J Phys Condens Matter; 2013 Jun; 25(25):255402. PubMed ID: 23719213
[TBL] [Abstract][Full Text] [Related]
8. Proton transfer in guanine-cytosine base pair analogues studied by NMR spectroscopy and PIMD simulations.
Pohl R; Socha O; Slavíček P; Šála M; Hodgkinson P; Dračínský M
Faraday Discuss; 2018 Dec; 212(0):331-344. PubMed ID: 30234207
[TBL] [Abstract][Full Text] [Related]
9. Direct assessment of quantum nuclear effects on hydrogen bond strength by constrained-centroid ab initio path integral molecular dynamics.
Walker B; Michaelides A
J Chem Phys; 2010 Nov; 133(17):174306. PubMed ID: 21054031
[TBL] [Abstract][Full Text] [Related]
10. Density functional theory investigation of hydrogen bonding effects on the oxygen, nitrogen and hydrogen electric field gradient and chemical shielding tensors of anhydrous chitosan crystalline structure.
Esrafili MD; Elmi F; Hadipour NL
J Phys Chem A; 2007 Feb; 111(5):963-70. PubMed ID: 17266238
[TBL] [Abstract][Full Text] [Related]
11. Solid-state 25Mg QCPMG NMR of bis(cyclopentadienyl)magnesium.
Hung I; Schurko RW
Solid State Nucl Magn Reson; 2003; 24(2-3):78-93. PubMed ID: 12943906
[TBL] [Abstract][Full Text] [Related]
12. A high-field solid-state 35/37Cl NMR and quantum chemical investigation of the chlorine quadrupolar and chemical shift tensors in amino acid hydrochlorides.
Chapman RP; Bryce DL
Phys Chem Chem Phys; 2007 Dec; 9(47):6219-30. PubMed ID: 18046471
[TBL] [Abstract][Full Text] [Related]
13. Investigation of structure and dynamics in the sodium metallocenes CpNa and CpNa·THF via solid-state NMR, X-ray diffraction and computational modelling.
Widdifield CM; Tang JA; Macdonald CL; Schurko RW
Magn Reson Chem; 2007 Dec; 45 Suppl 1():S116-28. PubMed ID: 18172908
[TBL] [Abstract][Full Text] [Related]
14. Investigation of intermolecular hydrogen bond interactions in crystalline L-cysteine by DFT calculations of the oxygen-17, nitrogen-14, and hydrogen-2 EFG tensors and AIM analysis.
Nozad AG; Meftah S; Ghasemi MH; Kiyani RA; Aghazadeh M
Biophys Chem; 2009 Apr; 141(1):49-58. PubMed ID: 19168275
[TBL] [Abstract][Full Text] [Related]
15. Advances in structural analysis of fluoroaluminates using DFT calculations of 27Al electric field gradients.
Body M; Legein C; Buzaré JY; Silly G; Blaha P; Martineau C; Calvayrac F
J Phys Chem A; 2007 Nov; 111(46):11873-84. PubMed ID: 17973463
[TBL] [Abstract][Full Text] [Related]
16. Computational analysis of (47/49)Ti NMR shifts and electric field gradient tensors of half-titanocene complexes: structure-bonding-property relationships.
Srebro M; Autschbach J
Chemistry; 2013 Sep; 19(36):12018-33. PubMed ID: 23893790
[TBL] [Abstract][Full Text] [Related]
17. Calcium-43 chemical shift and electric field gradient tensor interplay: a sensitive probe of structure, polymorphism, and hydration.
Widdifield CM; Moudrakovski I; Bryce DL
Phys Chem Chem Phys; 2014 Jul; 16(26):13340-59. PubMed ID: 24874995
[TBL] [Abstract][Full Text] [Related]
18. Towards Accurate Predictions of Proton NMR Spectroscopic Parameters in Molecular Solids.
Dračínský M; Vícha J; Bártová K; Hodgkinson P
Chemphyschem; 2020 Sep; 21(18):2075-2083. PubMed ID: 32691463
[TBL] [Abstract][Full Text] [Related]
19. Contribution of first-principles calculations to multinuclear NMR analysis of borosilicate glasses.
Soleilhavoup A; Delaye JM; Angeli F; Caurant D; Charpentier T
Magn Reson Chem; 2010 Dec; 48 Suppl 1():S159-70. PubMed ID: 20818801
[TBL] [Abstract][Full Text] [Related]
20. Application of multinuclear magnetic resonance and gauge-including projector-augmented-wave calculations to the study of solid group 13 chlorides.
Chapman RP; Bryce DL
Phys Chem Chem Phys; 2009 Aug; 11(32):6987-98. PubMed ID: 19652833
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
