135 related articles for article (PubMed ID: 29909618)
1. Solvent Effect on the Potential Energy Surfaces of the F
Satpathy L; Sahu PK; Behera PK; Mishra BK
J Phys Chem A; 2018 Jul; 122(27):5861-5869. PubMed ID: 29909618
[TBL] [Abstract][Full Text] [Related]
2. 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]
3. Structural and relative energy assessments of DFT functionals and the MP2 method to describe the gas phase methylation of nitronates: [R(1)R(2)CNO2](-) + CH3I.
Mahmood A; Longo RL
Phys Chem Chem Phys; 2016 Jun; 18(25):17062-70. PubMed ID: 27299164
[TBL] [Abstract][Full Text] [Related]
4. E2 and SN2 Reactions of X(-) + CH3CH2X (X = F, Cl); an ab Initio and DFT Benchmark Study.
Bento AP; Solà M; Bickelhaupt FM
J Chem Theory Comput; 2008 Jun; 4(6):929-40. PubMed ID: 26621234
[TBL] [Abstract][Full Text] [Related]
5. Importance of the Electron Correlation and Dispersion Corrections in Calculations Involving Enamines, Hemiaminals, and Aminals. Comparison of B3LYP, M06-2X, MP2, and CCSD Results with Experimental Data.
Castro-Alvarez A; Carneros H; Sánchez D; Vilarrasa J
J Org Chem; 2015 Dec; 80(24):11977-85. PubMed ID: 26556606
[TBL] [Abstract][Full Text] [Related]
6. Nucleophilic Substitution in Solution: Activation Strain Analysis of Weak and Strong Solvent Effects.
Hamlin TA; van Beek B; Wolters LP; Bickelhaupt FM
Chemistry; 2018 Apr; 24(22):5927-5938. PubMed ID: 29457865
[TBL] [Abstract][Full Text] [Related]
7. Competing E2 and S
Yang L; Zhang J; Xie J; Ma X; Zhang L; Zhao C; Hase WL
J Phys Chem A; 2017 Feb; 121(5):1078-1085. PubMed ID: 28094946
[TBL] [Abstract][Full Text] [Related]
8. 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]
9. Coupled-cluster, Möller Plesset (MP2), density fitted local MP2, and density functional theory examination of the energetic and structural features of hydrophobic solvation: water and pentane.
Ghadar Y; Clark AE
J Chem Phys; 2012 Feb; 136(5):054305. PubMed ID: 22320740
[TBL] [Abstract][Full Text] [Related]
10. Theoretical studies of the nucleophilic substitution of halides and amine at a sulfonyl center.
Sung DD; Kim TJ; Lee I
J Phys Chem A; 2009 Jun; 113(25):7073-9. PubMed ID: 19480432
[TBL] [Abstract][Full Text] [Related]
11. 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]
12. Ab initio study of the SN1Ar and SN2Ar reactions of benzenediazonium ion with water. On the conception of "unimolecular dediazoniation" in solvolysis reactions.
Wu Z; Glaser R
J Am Chem Soc; 2004 Sep; 126(34):10632-9. PubMed ID: 15327321
[TBL] [Abstract][Full Text] [Related]
13. Reliable Quantum Chemical Prediction of the Localized/Delocalized Character of Organic Mixed-Valence Radical Anions. From Continuum Solvent Models to Direct-COSMO-RS.
Renz M; Kess M; Diedenhofen M; Klamt A; Kaupp M
J Chem Theory Comput; 2012 Nov; 8(11):4189-203. PubMed ID: 26605584
[TBL] [Abstract][Full Text] [Related]
14. Solvent effect on the potential energy surfaces for the one-electron reduction of CF3X (X = Cl, Br, I) molecules: a DFT PCM study.
Ignaczak A
J Phys Chem A; 2012 Nov; 116(47):11694-701. PubMed ID: 23151151
[TBL] [Abstract][Full Text] [Related]
15. Identity proton-transfer reactions from C-H, N-H, and O-H acids. An ab initio, DFT, and CPCM-B3LYP aqueous solvent model study.
Keeffe JR; Gronert S; Colvin ME; Tran NL
J Am Chem Soc; 2003 Sep; 125(38):11730-45. PubMed ID: 13129378
[TBL] [Abstract][Full Text] [Related]
16. Solvent effects on methyl transfer reactions. 2. The reaction of amines with trimethylsulfonium salts.
Castejon H; Wiberg KB; Sklenak S; Hinz W
J Am Chem Soc; 2001 Jun; 123(25):6092-7. PubMed ID: 11414843
[TBL] [Abstract][Full Text] [Related]
17. Assessment of range-separated functionals in the presence of implicit solvent: Computation of oxidation energy, reduction energy, and orbital energy.
Boruah A; Borpuzari MP; Kawashima Y; Hirao K; Kar R
J Chem Phys; 2017 Apr; 146(16):164102. PubMed ID: 28456213
[TBL] [Abstract][Full Text] [Related]
18. Insight into the substitution reactions of silylenoid H2SiLiF with GeH3X (X = F, Cl, Br): a theoretical study.
Yan B; Li W; Xiao C; Li Q; Cheng J
J Mol Model; 2015 Apr; 21(4):76. PubMed ID: 25754138
[TBL] [Abstract][Full Text] [Related]
19. 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]
20. 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]
[Next] [New Search]