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.
27. Mechanistic aspects of propene epoxidation by hydrogen peroxide. Catalytic role of water molecules, external electric field, and zeolite framework of TS-1. Stare J; Henson NJ; Eckert J J Chem Inf Model; 2009 Apr; 49(4):833-46. PubMed ID: 19267473 [TBL] [Abstract][Full Text] [Related]
28. Theoretical studies of the tautomeric equilibria for five-member N-heterocycles in the gas phase and in solution. Nagy PI; Tejada FR; Messer WS J Phys Chem B; 2005 Dec; 109(47):22588-602. PubMed ID: 16853941 [TBL] [Abstract][Full Text] [Related]
29. Toward an understanding of the catalytic role of hydrogen-bond donor solvents in the hetero-Diels-Alder reaction between acetone and butadiene derivative. Polo V; Domingo LR; Andrés J J Phys Chem A; 2005 Nov; 109(45):10438-44. PubMed ID: 16833341 [TBL] [Abstract][Full Text] [Related]
30. Solvent effects on peroxynitrite structure and properties from QM/MM simulations. Gonzalez Lebrero MC; Perissinotti LL; Estrin DA J Phys Chem A; 2005 Oct; 109(42):9598-604. PubMed ID: 16866413 [TBL] [Abstract][Full Text] [Related]
31. Solvent dielectric effect and side chain mutation on the structural stability of Burkholderia cepacia lipase active site: a quantum mechanical/molecular mechanics study. Tahan A; Monajjemi M Acta Biotheor; 2011 Dec; 59(3-4):291-312. PubMed ID: 21710316 [TBL] [Abstract][Full Text] [Related]
32. Theoretical studies of the solvent effect on the conformation of the HO-C-C-X (X = F, NH2, NO2) moiety with competing intra- and intermolecular hydrogen bonds. Nagy PI J Phys Chem A; 2012 Jul; 116(29):7726-41. PubMed ID: 22731938 [TBL] [Abstract][Full Text] [Related]
33. A comparative theoretical study of dipeptide solvation in water. Hugosson HW; Laio A; Maurer P; Rothlisberger U J Comput Chem; 2006 Apr; 27(5):672-84. PubMed ID: 16477697 [TBL] [Abstract][Full Text] [Related]
34. Solvent effects on the fluorescence quenching of tryptophan by amides via electron transfer. Experimental and computational studies. Muiño PL; Callis PR J Phys Chem B; 2009 Mar; 113(9):2572-7. PubMed ID: 18672928 [TBL] [Abstract][Full Text] [Related]
35. Azomethane: nonadiabatic photodynamical simulations in solution. Ruckenbauer M; Barbatti M; Sellner B; Muller T; Lischka H J Phys Chem A; 2010 Dec; 114(48):12585-90. PubMed ID: 21070061 [TBL] [Abstract][Full Text] [Related]
36. Phenol-benzene complexation dynamics: quantum chemistry calculation, molecular dynamics simulations, and two dimensional IR spectroscopy. Kwac K; Lee C; Jung Y; Han J; Kwak K; Zheng J; Fayer MD; Cho M J Chem Phys; 2006 Dec; 125(24):244508. PubMed ID: 17199356 [TBL] [Abstract][Full Text] [Related]
37. Vibrational spectra of cysteine zwitterion and mechanism of its formation: bulk and specific solvent effects and geometry optimization in aqueous media. Tiwari S; Mishra PC Spectrochim Acta A Mol Biomol Spectrosc; 2009 Aug; 73(4):719-29. PubMed ID: 19386537 [TBL] [Abstract][Full Text] [Related]
38. Ionization of imidazole in the gas phase, microhydrated environments, and in aqueous solution. Jagoda-Cwiklik B; Slavícek P; Cwiklik L; Nolting D; Winter B; Jungwirth P J Phys Chem A; 2008 Apr; 112(16):3499-505. PubMed ID: 18335914 [TBL] [Abstract][Full Text] [Related]
39. Elucidating the vibrational spectra of hydrogen-bonded aggregates in solution: electronic structure calculations with implicit solvent and first-principles molecular dynamics simulations with explicit solvent for 1-hexanol in n-hexane. Stubbs JM; Siepmann JI J Am Chem Soc; 2005 Apr; 127(13):4722-9. PubMed ID: 15796539 [TBL] [Abstract][Full Text] [Related]
40. Simulations of liquid ammonia based on the combined quantum mechanical/molecular mechanical (QM/MM) approach. Tongraar A; Kerdcharoen T; Hannongbua S J Phys Chem A; 2006 Apr; 110(14):4924-9. PubMed ID: 16599463 [TBL] [Abstract][Full Text] [Related] [Previous] [Next] [New Search]