226 related articles for article (PubMed ID: 22430370)
1. 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]
2. Appropriate description of intermolecular interactions in the methane hydrates: an assessment of DFT methods.
Liu Y; Zhao J; Li F; Chen Z
J Comput Chem; 2013 Jan; 34(2):121-31. PubMed ID: 22949382
[TBL] [Abstract][Full Text] [Related]
3. 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]
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 density-functionals for describing the X(-) + CH3ONO2 gas-phase reactions with X = F, OH, CH2CN.
Proenza YG; de Souza MA; Ventura E; do Monte SA; Longo RL
Phys Chem Chem Phys; 2014 Dec; 16(48):26769-78. PubMed ID: 25372179
[TBL] [Abstract][Full Text] [Related]
6. 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]
7. Ab initio and density functional theory reinvestigation of gas-phase sulfuric acid monohydrate and ammonium hydrogen sulfate.
Kurtén T; Sundberg MR; Vehkamäki H; Noppel M; Blomqvist J; Kulmala M
J Phys Chem A; 2006 Jun; 110(22):7178-88. PubMed ID: 16737269
[TBL] [Abstract][Full Text] [Related]
8. Studies on the structure, stability, and spectral signatures of hydride ion-water clusters.
Prakash M; Gopalsamy K; Subramanian V
J Chem Phys; 2011 Dec; 135(21):214308. PubMed ID: 22149793
[TBL] [Abstract][Full Text] [Related]
9. Heats of Formation of Medium-Sized Organic Compounds from Contemporary Electronic Structure Methods.
Minenkov Y; Wang H; Wang Z; Sarathy SM; Cavallo L
J Chem Theory Comput; 2017 Aug; 13(8):3537-3560. PubMed ID: 28636351
[TBL] [Abstract][Full Text] [Related]
10. Assessment of Density Functionals for Intramolecular Dispersion-Rich Interactions.
Mourik Tv
J Chem Theory Comput; 2008 Oct; 4(10):1610-9. PubMed ID: 26620167
[TBL] [Abstract][Full Text] [Related]
11. 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]
12. Theoretical Studies on F(-) + NH2Cl Reaction: Nucleophilic Substitution at Neutral Nitrogen.
Liu X; Zhang J; Yang L; Sun R
J Phys Chem A; 2016 May; 120(20):3740-6. PubMed ID: 27144809
[TBL] [Abstract][Full Text] [Related]
13. π Interactions Studied with Electronic Structure Methods: The Ethyne Methyl Isocyanide Complex and Thioanisole.
Bretherick NH; van Mourik T
J Chem Theory Comput; 2010 Sep; 6(9):2687-700. PubMed ID: 26616069
[TBL] [Abstract][Full Text] [Related]
14. Assessment of density functionals with long-range and/or empirical dispersion corrections for conformational energy calculations of peptides.
Kang YK; Byun BJ
J Comput Chem; 2010 Dec; 31(16):2915-23. PubMed ID: 20564333
[TBL] [Abstract][Full Text] [Related]
15. Ion-pair binding energies of ionic liquids: can DFT compete with ab initio-based methods?
Izgorodina EI; Bernard UL; MacFarlane DR
J Phys Chem A; 2009 Jun; 113(25):7064-72. PubMed ID: 19462960
[TBL] [Abstract][Full Text] [Related]
16. Thermochemistry of Lewis adducts of BH3 and nucleophilic substitution of triethylamine on NH3BH3 in tetrahydrofuran.
Potter RG; Camaioni DM; Vasiliu M; Dixon DA
Inorg Chem; 2010 Nov; 49(22):10512-21. PubMed ID: 20932027
[TBL] [Abstract][Full Text] [Related]
17. Isomers of the uracil dimer: an ab initio benchmark study.
Frey JA; Müller A; Losada M; Leutwyler S
J Phys Chem B; 2007 Apr; 111(13):3534-42. PubMed ID: 17388514
[TBL] [Abstract][Full Text] [Related]
18. Density-functional approaches to noncovalent interactions: a comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals.
Burns LA; Vázquez-Mayagoitia A; Sumpter BG; Sherrill CD
J Chem Phys; 2011 Feb; 134(8):084107. PubMed ID: 21361527
[TBL] [Abstract][Full Text] [Related]
19. A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions.
Goerigk L; Grimme S
Phys Chem Chem Phys; 2011 Apr; 13(14):6670-88. PubMed ID: 21384027
[TBL] [Abstract][Full Text] [Related]
20. Ab initio calculations on halogen-bonded complexes and comparison with density functional methods.
Lu YX; Zou JW; Fan JC; Zhao WN; Jiang YJ; Yu QS
J Comput Chem; 2009 Apr; 30(5):725-32. PubMed ID: 18727160
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]