259 related articles for article (PubMed ID: 21953553)
1. The coupling constant polarizability and hyperpolarizabilty of 1J(NH) in N-methylacetamide, and its application for the multipole spin-spin coupling constant polarizability/reaction field approach to solvation.
Kjaer H; Sauer SP; Kongsted J
J Comput Chem; 2011 Nov; 32(15):3168-74. PubMed ID: 21953553
[TBL] [Abstract][Full Text] [Related]
2. Benchmarking the multipole shielding polarizability/reaction field approach to solvation against QM/MM: applications to the shielding constants of N-methylacetamide.
Kjær H; Sauer SP; Kongsted J
J Chem Phys; 2011 Jan; 134(4):044514. PubMed ID: 21280755
[TBL] [Abstract][Full Text] [Related]
3. Elucidation of the electronic structure of molecules with the help of NMR spin-spin coupling constants: the FH molecule.
Gräfenstein J; Tuttle T; Cremer D
J Phys Chem A; 2005 Mar; 109(10):2325-39. PubMed ID: 16839003
[TBL] [Abstract][Full Text] [Related]
4. Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: a basis set and correlation study.
Kjaer H; Nielsen MR; Pagola GI; Ferraro MB; Lazzeretti P; Sauer SP
J Comput Chem; 2012 Sep; 33(23):1845-53. PubMed ID: 22618604
[TBL] [Abstract][Full Text] [Related]
5. Electric field effects on one-bond indirect spin-spin coupling constants and possible biomolecular perspectives.
Sahakyan AB; Shahkhatuni AG; Shahkhatuni AA; Panosyan HA
J Phys Chem A; 2008 Apr; 112(16):3576-86. PubMed ID: 18363392
[TBL] [Abstract][Full Text] [Related]
6. Ab initio determination of the electric multipole moments and static (hyper)polarizability of HCCX, X = F, Cl, Br, and I.
Maroulis G
J Comput Chem; 2003 Mar; 24(4):443-52. PubMed ID: 12594787
[TBL] [Abstract][Full Text] [Related]
7. Ab initio self-consistent field and potential-dependent partial equalization of orbital electronegativity calculations of hydration properties of N-acetyl-N'-methyl-alanineamide.
Grant JA; Williams RL; Scheraga HA
Biopolymers; 1990; 30(9-10):929-49. PubMed ID: 2092822
[TBL] [Abstract][Full Text] [Related]
8. Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.
Marenich AV; Cramer CJ; Truhlar DG
J Phys Chem B; 2009 May; 113(18):6378-96. PubMed ID: 19366259
[TBL] [Abstract][Full Text] [Related]
9. Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell pi-conjugated systems.
Champagne B; Botek E; Nakano M; Nitta T; Yamaguchi K
J Chem Phys; 2005 Mar; 122(11):114315. PubMed ID: 15839724
[TBL] [Abstract][Full Text] [Related]
10. 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]
11. The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.
Glover WJ; Larsen RE; Schwartz BJ
J Chem Phys; 2008 Oct; 129(16):164505. PubMed ID: 19045282
[TBL] [Abstract][Full Text] [Related]
12. Can one assess the pi character of a C-C bond with the help of the NMR spin-spin coupling constants?
Cremer D; Kraka E; Wu A; Lüttke W
Chemphyschem; 2004 Mar; 5(3):349-66. PubMed ID: 15067872
[TBL] [Abstract][Full Text] [Related]
13. Optimization of augmentation functions for correlated calculations of spin-spin coupling constants and related properties.
Benedikt U; Auer AA; Jensen F
J Chem Phys; 2008 Aug; 129(6):064111. PubMed ID: 18715055
[TBL] [Abstract][Full Text] [Related]
14. Probing (1)J(C-F) and (n)J(F-F) spin-spin coupling constants for fluoroazines: an ab initio theoretical investigation.
Del Bene JE; Alkorta I; Elguero J
J Phys Chem A; 2010 Feb; 114(7):2637-43. PubMed ID: 20112975
[TBL] [Abstract][Full Text] [Related]
15. Effective molecular polarizabilities and crystal refractive indices estimated from x-ray diffraction data.
Whitten AE; Jayatilaka D; Spackman MA
J Chem Phys; 2006 Nov; 125(17):174505. PubMed ID: 17100452
[TBL] [Abstract][Full Text] [Related]
16. Conformational simulations of aqueous solvated alpha-conotoxin GI and its single disulfide analogues using a polarizable force field model.
Jiang N; Ma J
J Phys Chem A; 2008 Oct; 112(40):9854-67. PubMed ID: 18788721
[TBL] [Abstract][Full Text] [Related]
17. Systematic ab initio study of 15N-15N and 15N-1H spin-spin coupling constants across N-H+-N hydrogen bonds: predicting N-N and N-H coupling constants and relating them to hydrogen bond type.
Del Bene JE; Elguero J
J Phys Chem A; 2006 Jun; 110(23):7496-502. PubMed ID: 16759141
[TBL] [Abstract][Full Text] [Related]
18. Can changes in one-bond spin-spin coupling constants in acids be related to gas-phase proton affinities of bases?
Del Bene JE; Elguero J
J Phys Chem A; 2007 Jul; 111(28):6443-8. PubMed ID: 17580837
[TBL] [Abstract][Full Text] [Related]
19. Doubly Polarized QM/MM with Machine Learning Chaperone Polarizability.
Kim B; Shao Y; Pu J
J Chem Theory Comput; 2021 Dec; 17(12):7682-7695. PubMed ID: 34723536
[TBL] [Abstract][Full Text] [Related]
20. Molecular dynamics computational study of the 199Hg-199Hg NMR spin-spin coupling constants of [Hg-Hg-Hg]2+ in SO2 solution.
Autschbach J; Sterzel M
J Am Chem Soc; 2007 Sep; 129(36):11093-9. PubMed ID: 17713908
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
