These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
120 related articles for article (PubMed ID: 10816000)
21. Theoretical in-Solution Conformational/Tautomeric Analyses for Chain Systems with Conjugated Double Bonds Involving Nitrogen(s). Nagy PI Int J Mol Sci; 2015 May; 16(5):10767-96. PubMed ID: 25984602 [TBL] [Abstract][Full Text] [Related]
22. Theoretical study of the formation of mercury (Hg2+) complexes in solution using an explicit solvation shell in implicit solvent calculations. Afaneh AT; Schreckenbach G; Wang F J Phys Chem B; 2014 Sep; 118(38):11271-83. PubMed ID: 25076413 [TBL] [Abstract][Full Text] [Related]
23. Theoretical study of binding interactions and vibrational Raman spectra of water in hydrogen-bonded anionic complexes: (H2O)n- (n = 2 and 3), H2O...X- (X = F, Cl, Br, and I), and H2O...M- (M = Cu, Ag, and Au). Wu DY; Duan S; Liu XM; Xu YC; Jiang YX; Ren B; Xu X; Lin SH; Tian ZQ J Phys Chem A; 2008 Feb; 112(6):1313-21. PubMed ID: 18215023 [TBL] [Abstract][Full Text] [Related]
24. The solvation effect on the rattling behaviour of the hydrated excess proton in water. Dong S; Bi S Phys Chem Chem Phys; 2019 Oct; 21(40):22385-22389. PubMed ID: 31577286 [TBL] [Abstract][Full Text] [Related]
25. Alkaline hydrolysis of ethylene phosphate: an ab initio study by supermolecule model and polarizable continuum approach. Xia F; Zhu H J Comput Chem; 2011 Sep; 32(12):2545-54. PubMed ID: 21598282 [TBL] [Abstract][Full Text] [Related]
26. Solvent Effects on Electronically Excited States: QM/Continuum Versus QM/Explicit Models. De Vetta M; Menger MFSJ; Nogueira JJ; González L J Phys Chem B; 2018 Mar; 122(11):2975-2984. PubMed ID: 29481750 [TBL] [Abstract][Full Text] [Related]
27. Photochemistry of hydrogen halides on water clusters: simulations of electronic spectra and photodynamics, and comparison with photodissociation experiments. Ončák M; Slavíček P; Fárník M; Buck U J Phys Chem A; 2011 Jun; 115(23):6155-68. PubMed ID: 21265520 [TBL] [Abstract][Full Text] [Related]
28. Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model. Curutchet C; Muñoz-Losa A; Monti S; Kongsted J; Scholes GD; Mennucci B J Chem Theory Comput; 2009 Jul; 5(7):1838-48. PubMed ID: 26610008 [TBL] [Abstract][Full Text] [Related]
29. Hybrid MC/QC simulations of water-assisted proton transfer in nucleosides. Guanosine and its analog acyclovir. Markova N; Pejov L; Stoyanova N; Enchev V J Biomol Struct Dyn; 2017 May; 35(6):1168-1188. PubMed ID: 27092850 [TBL] [Abstract][Full Text] [Related]
30. Solvent Induced Proton Polarization within the Nuclear-Electronic Orbital Framework. Lambros E; Link B; Chow M; Hammes-Schiffer S; Li X J Phys Chem Lett; 2023 Mar; 14(12):2990-2995. PubMed ID: 36942912 [TBL] [Abstract][Full Text] [Related]
31. How to model solvent effects on molecular properties using quantum chemistry? Insights from polarizable discrete or continuum solvation models. Kongsted J; Mennucci B J Phys Chem A; 2007 Oct; 111(39):9890-900. PubMed ID: 17845016 [TBL] [Abstract][Full Text] [Related]
32. 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]
33. Computational study of the intramolecular proton transfer reactions of 3-hydroxytropolone (2,7-dihydroxycyclohepta-2,4,6-trien-1-one) and its dimers. Isin DO; Karakus N J Mol Model; 2010 Dec; 16(12):1877-82. PubMed ID: 20232098 [TBL] [Abstract][Full Text] [Related]
34. Hydrogen Bond versus Halogen Bond in Cation-Cation Complexes: Effect of the Solvent. Chalanchi SM; Alkorta I; Elguero J; Quiñonero D Chemphyschem; 2017 Dec; 18(23):3462-3468. PubMed ID: 28881408 [TBL] [Abstract][Full Text] [Related]
35. Validation of the direct-COSMO-RS solvent model for Diels-Alder reactions in aqueous solution. Theilacker K; Buhrke D; Kaupp M J Chem Theory Comput; 2015 Jan; 11(1):111-21. PubMed ID: 26574209 [TBL] [Abstract][Full Text] [Related]