591 related articles for article (PubMed ID: 22731938)
1. 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]
2. Are the intramolecular O-H···F and O-H···Cl hydrogen bonds maintained in solution? A theoretical study.
Nagy PI
J Phys Chem A; 2013 Apr; 117(13):2812-26. PubMed ID: 23480798
[TBL] [Abstract][Full Text] [Related]
3. Theoretical study of the gauche-trans equilibrium with and without an intramolecular hydrogen bond for +H3NCH2CH2X systems (X = OH, NH2, COO-) in solution.
Nagy PI
Phys Chem Chem Phys; 2012 Oct; 14(40):13955-62. PubMed ID: 22977886
[TBL] [Abstract][Full Text] [Related]
4. 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]
5. On the interaction of aliphatic amines and ammonium ions with carboxylic acids in solution and in receptor pockets.
Nagy PI; Erhardt PW
J Phys Chem B; 2012 May; 116(18):5425-36. PubMed ID: 22510106
[TBL] [Abstract][Full Text] [Related]
6. Theoretical conformational analysis for neurotransmitters in the gas phase and in aqueous solution. Norepinephrine.
Nagy PI; Alagona G; Ghio C; Takács-Novák K
J Am Chem Soc; 2003 Mar; 125(9):2770-85. PubMed ID: 12603166
[TBL] [Abstract][Full Text] [Related]
7. Combined ab initio/DFT and Monte Carlo calculation of relative standard chemical potentials in solution.
Nagy PI
J Phys Chem B; 2011 Aug; 115(31):9634-45. PubMed ID: 21682330
[TBL] [Abstract][Full Text] [Related]
8. Theoretical study of the enol imine <--> enaminone tautomeric equilibrium in organic solvents.
Nagy PI; Fabian WM
J Phys Chem B; 2006 Dec; 110(49):25026-32. PubMed ID: 17149926
[TBL] [Abstract][Full Text] [Related]
9. PCM study of the solvent and substituent effects on the conformers, intramolecular hydrogen bonds and bond dissociation enthalpies of 2-substituted phenols.
Lithoxoidou AT; Bakalbassis EG
J Phys Chem A; 2005 Jan; 109(2):366-77. PubMed ID: 16833355
[TBL] [Abstract][Full Text] [Related]
10. Ab initio study of hydrogen-bond formation between aliphatic and phenolic hydroxy groups and selected amino acid side chains.
Nagy PI; Erhardt PW
J Phys Chem A; 2008 May; 112(18):4342-54. PubMed ID: 18373368
[TBL] [Abstract][Full Text] [Related]
11. C(Ar)-H···O hydrogen bonds in substituted isobenzofuranone derivatives: geometric, topological, and NMR characterization.
Sigalov MV; Doronina EP; Sidorkin VF
J Phys Chem A; 2012 Jul; 116(29):7718-25. PubMed ID: 22734703
[TBL] [Abstract][Full Text] [Related]
12. Replacement of Oxygen by Sulfur in Small Organic Molecules. 3. Theoretical Studies on the Tautomeric Equilibria of the 2OH and 4OH-Substituted Oxazole and Thiazole and the 3OH and 4OH-Substituted Isoxazole and Isothiazole in the Isolated State and in Solution.
Nagy PI
Int J Mol Sci; 2016 Jul; 17(7):. PubMed ID: 27409605
[TBL] [Abstract][Full Text] [Related]
13. Monte Carlo simulations of the solution structure of simple alcohols in water-acetonitrile mixtures.
Nagy PI; Erhardt PW
J Phys Chem B; 2005 Mar; 109(12):5855-72. PubMed ID: 16851638
[TBL] [Abstract][Full Text] [Related]
14. Solvation properties of N-substituted cis and trans amides are not identical: significant enthalpy and entropy changes are revealed by the use of variable temperature 1H NMR in aqueous and chloroform solutions and ab initio calculations.
Troganis AN; Sicilia E; Barbarossou K; Gerothanassis IP; Russo N
J Phys Chem A; 2005 Dec; 109(51):11878-84. PubMed ID: 16366639
[TBL] [Abstract][Full Text] [Related]
15. Molecular dynamics and Monte Carlo simulations for the structure of the aqueous trimethylammonium chloride solution in the 0.2-1 molar range.
Monti S; Nagy PI
Phys Chem Chem Phys; 2011 Apr; 13(13):6270-9. PubMed ID: 21359302
[TBL] [Abstract][Full Text] [Related]
16. Theoretical Investigation of Tautomeric Equilibria for Isonicotinic Acid, 4-Pyridone, and Acetylacetone in Vacuo and in Solution.
Nagy PI; Alagona G; Ghio C
J Chem Theory Comput; 2007 Jul; 3(4):1249-66. PubMed ID: 26633199
[TBL] [Abstract][Full Text] [Related]
17. IR low-temperature matrix, X-ray and ab initio study on L-isoserine conformations.
Dobrowolski JC; Jamróz MH; Kołos R; Rode JE; Cyrański MK; Sadlej J
Phys Chem Chem Phys; 2010 Sep; 12(36):10818-30. PubMed ID: 20617269
[TBL] [Abstract][Full Text] [Related]
18. 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]
19. Theoretical study of the competition between intramolecular hydrogen bonds and solvation in the Cys-Asn-Ser tripeptide.
Soriano-Correa C; Olivares del Valle FJ; Muñoz-Losa A; Fdez Galván I; Martín ME; Aguilar MA
J Phys Chem B; 2010 Jul; 114(27):8961-70. PubMed ID: 20568808
[TBL] [Abstract][Full Text] [Related]
20. Cope elimination: elucidation of solvent effects from QM/MM simulations.
Acevedo O; Jorgensen WL
J Am Chem Soc; 2006 May; 128(18):6141-6. PubMed ID: 16669683
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]