135 related articles for article (PubMed ID: 21351749)
1. Nickel-catalyzed alkyl coupling reactions: evaluation of computational methods.
Pratt LM; Voit S; Okeke FN; Kambe N
J Phys Chem A; 2011 Mar; 115(11):2281-90. PubMed ID: 21351749
[TBL] [Abstract][Full Text] [Related]
2. Lithium cuprate coupling reactions: evaluation of computational methods for determination of the reaction mechanisms.
Pratt LM; Voit S; Mai BK; Nguyen BH
J Phys Chem A; 2010 Apr; 114(14):5005-15. PubMed ID: 20307073
[TBL] [Abstract][Full Text] [Related]
3. Computational strategies for reactions of aggregated and solvated organolithium carbenoids.
Ramachandran B; Kharidehal P; Pratt LM; Voit S; Okeke FN; Ewan M
J Phys Chem A; 2010 Aug; 114(32):8423-33. PubMed ID: 20666488
[TBL] [Abstract][Full Text] [Related]
4. Comparison of aromatic NH···π, OH···π, and CH···π interactions of alanine using MP2, CCSD, and DFT methods.
Mohan N; Vijayalakshmi KP; Koga N; Suresh CH
J Comput Chem; 2010 Dec; 31(16):2874-82. PubMed ID: 20928850
[TBL] [Abstract][Full Text] [Related]
5. Assessment of the accuracy of density functionals for prediction of relative energies and geometries of low-lying isomers of water hexamers.
Dahlke EE; Olson RM; Leverentz HR; Truhlar DG
J Phys Chem A; 2008 May; 112(17):3976-84. PubMed ID: 18393474
[TBL] [Abstract][Full Text] [Related]
6. A DFT and ab initio benchmarking study of metal-alkane interactions and the activation of carbon-hydrogen bonds.
Flener-Lovitt C; Woon DE; Dunning TH; Girolami GS
J Phys Chem A; 2010 Feb; 114(4):1843-51. PubMed ID: 20043689
[TBL] [Abstract][Full Text] [Related]
7. Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si).
Bento AP; Solà M; Bickelhaupt FM
J Comput Chem; 2005 Nov; 26(14):1497-504. PubMed ID: 16092145
[TBL] [Abstract][Full Text] [Related]
8. First Step in the Reaction of Zerovalent Iron with Water.
Karlický F; Otyepka M
J Chem Theory Comput; 2011 Sep; 7(9):2876-85. PubMed ID: 26605478
[TBL] [Abstract][Full Text] [Related]
9. Computational Insight into Nickel-Catalyzed Carbon-Carbon versus Carbon-Boron Coupling Reactions of Primary, Secondary, and Tertiary Alkyl Bromides.
Cheung MS; Sheong FK; Marder TB; Lin Z
Chemistry; 2015 May; 21(20):7480-8. PubMed ID: 25831999
[TBL] [Abstract][Full Text] [Related]
10. Density functional theory studies of negishi alkyl-alkyl cross-coupling reactions catalyzed by a methylterpyridyl-Ni(I) complex.
Lin X; Phillips DL
J Org Chem; 2008 May; 73(10):3680-8. PubMed ID: 18410144
[TBL] [Abstract][Full Text] [Related]
11. Assessment of ab initio MP2 and density functionals for characterizing the potential energy profiles of the SN2 reactions at N center.
Yu F
J Comput Chem; 2012 Jun; 33(15):1347-52. PubMed ID: 22430370
[TBL] [Abstract][Full Text] [Related]
12. Benchmark calculations on the electron detachment energies of MO3* and M2O6* (M = Cr, Mo, W).
Li S; Dixon DA
J Phys Chem A; 2007 Nov; 111(46):11908-21. PubMed ID: 17958402
[TBL] [Abstract][Full Text] [Related]
13. Quantum chemical calculations of the Cl- + CH3I --> CH3Cl + I- potential energy surface.
Zhang J; Lourderaj U; Addepalli SV; de Jong WA; Hase WL
J Phys Chem A; 2009 Mar; 113(10):1976-84. PubMed ID: 19115824
[TBL] [Abstract][Full Text] [Related]
14. Highly accurate CCSD(T) and DFT-SAPT stabilization energies of H-bonded and stacked structures of the uracil dimer.
Pitonák M; Riley KE; Neogrády P; Hobza P
Chemphyschem; 2008 Aug; 9(11):1636-44. PubMed ID: 18574830
[TBL] [Abstract][Full Text] [Related]
15. Theoretical study of oxidative additions of H2 and MeCN to a nickel(0) complex: significantly large correlation effects and characteristic features of the reaction.
Ohnishi YY; Nakao Y; Sato H; Sakaki S
J Phys Chem A; 2007 Aug; 111(32):7915-24. PubMed ID: 17636966
[TBL] [Abstract][Full Text] [Related]
16. A reinvestigation of the dimer of para-benzoquinone and pyrimidine with MP2, CCSD(T), and DFT using functionals including those designed to describe dispersion.
Marianski M; Oliva A; Dannenberg JJ
J Phys Chem A; 2012 Aug; 116(30):8100-5. PubMed ID: 22765283
[TBL] [Abstract][Full Text] [Related]
17. Cross-coupling reaction of alkyl halides with grignard reagents catalyzed by Ni, Pd, or Cu complexes with pi-carbon ligand(s).
Terao J; Kambe N
Acc Chem Res; 2008 Nov; 41(11):1545-54. PubMed ID: 18973349
[TBL] [Abstract][Full Text] [Related]
18. Theoretical study of the internal elimination reactions of xanthate precursors.
Claes L; François JP; Deleuze MS
J Comput Chem; 2003 Dec; 24(16):2023-31. PubMed ID: 14531056
[TBL] [Abstract][Full Text] [Related]
19. Mechanistic insights into triterpene synthesis from quantum mechanical calculations. Detection of systematic errors in B3LYP cyclization energies.
Matsuda SP; Wilson WK; Xiong Q
Org Biomol Chem; 2006 Feb; 4(3):530-43. PubMed ID: 16446812
[TBL] [Abstract][Full Text] [Related]
20. Performance of ab initio and density functional methods for conformational equilibria of C(n)H(2n+2) alkane isomers (n = 4-8).
Gruzman D; Karton A; Martin JM
J Phys Chem A; 2009 Oct; 113(43):11974-83. PubMed ID: 19795892
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
