129 related articles for article (PubMed ID: 11349812)
1. Solvent effects on dimeric self-association of 2-pyrrolidinone: an ab initio study.
Yekeler H
J Comput Aided Mol Des; 2001 Apr; 15(4):287-95. PubMed ID: 11349812
[TBL] [Abstract][Full Text] [Related]
2. Hydrogen bonding and dimeric self-association of 2-pyrrolidinone: an ab initio study.
Yekeler H; Guven A; Ozkan R
J Comput Aided Mol Des; 1999 Nov; 13(6):589-96. PubMed ID: 10584217
[TBL] [Abstract][Full Text] [Related]
3. Ab initio study on tautomerism of 2-thiouracil in the gas phase and in solution.
Yekeler H
J Comput Aided Mol Des; 2000 Mar; 14(3):243-50. PubMed ID: 10756479
[TBL] [Abstract][Full Text] [Related]
4. Pi-pi interaction in pyridine.
Mishra BK; Sathyamurthy N
J Phys Chem A; 2005 Jan; 109(1):6-8. PubMed ID: 16839083
[TBL] [Abstract][Full Text] [Related]
5. QM/MM and SCRF studies of the ionization state of 8-methylpterin substrate bound to dihydrofolate reductase: existence of a low-barrier hydrogen bond.
Cummins PL; Gready JE
J Mol Graph Model; 2000 Feb; 18(1):42-9. PubMed ID: 10935206
[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. Energetically most likely substrate and active-site protonation sites and pathways in the catalytic mechanism of dihydrofolate reductase.
Cummins PL; Gready JE
J Am Chem Soc; 2001 Apr; 123(15):3418-28. PubMed ID: 11472112
[TBL] [Abstract][Full Text] [Related]
8. Structure, stability and vibrational spectrum of the hydrogen-bonded complex between HNO3 and H2O. Ab initio and DFT studies.
Dimitrova Y
Spectrochim Acta A Mol Biomol Spectrosc; 2004 Jan; 60(1-2):1-8. PubMed ID: 14670455
[TBL] [Abstract][Full Text] [Related]
9. Quantum chemical studies on tautomerism of barbituric acid in gas phase and in solution.
Senthilkumar K; Kolandaivel P
J Comput Aided Mol Des; 2002 Apr; 16(4):263-72. PubMed ID: 12400856
[TBL] [Abstract][Full Text] [Related]
10. Electronic transitions of guanine tautomers, their stacked dimers, trimers and sodium complexes.
Kushwaha PS; Kumar A; Mishra PC
Spectrochim Acta A Mol Biomol Spectrosc; 2004 Feb; 60(3):719-28. PubMed ID: 14747099
[TBL] [Abstract][Full Text] [Related]
11. Conformation and tautomerizm of the 2-methyl-4-pyridin-2'-yl-1,5-benzodiazepine molecule. An ab initio study.
Tezer N
J Mol Model; 2008 Jan; 14(1):11-20. PubMed ID: 17955271
[TBL] [Abstract][Full Text] [Related]
12. 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]
13. Structure of the boronic acid dimer and the relative stabilities of its conformers.
Larkin JD; Bhat KL; Markham GD; Brooks BR; Schaefer HF; Bock CW
J Phys Chem A; 2006 Sep; 110(36):10633-42. PubMed ID: 16956246
[TBL] [Abstract][Full Text] [Related]
14. Addition reaction of adamantylideneadamantane with Br2 and 2Br2: a computational study.
Islam SM; Poirier RA
J Phys Chem A; 2008 Jan; 112(1):152-9. PubMed ID: 18069807
[TBL] [Abstract][Full Text] [Related]
15. 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]
16. Differences in structure, energy, and spectrum between neutral, protonated, and deprotonated phenol dimers: comparison of various density functionals with ab initio theory.
Kołaski M; Kumar A; Singh NJ; Kim KS
Phys Chem Chem Phys; 2011 Jan; 13(3):991-1001. PubMed ID: 21063580
[TBL] [Abstract][Full Text] [Related]
17. 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]
18. Ab-initio and density functional study of L- and D-forms of alanine and serine in gas phase and bulk aqueous medium.
Upadhyay DM; Rai AK; Rai DK; Singh AN; Kumar A
Spectrochim Acta A Mol Biomol Spectrosc; 2007 Apr; 66(4-5):909-18. PubMed ID: 16872882
[TBL] [Abstract][Full Text] [Related]
19. On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level.
Dabkowska I; Jurecka P; Hobza P
J Chem Phys; 2005 May; 122(20):204322. PubMed ID: 15945739
[TBL] [Abstract][Full Text] [Related]
20. Ab initio and DFT study of hydrogen bond interactions between ascorbic acid and dimethylsulfoxide based on FT-IR and FT-Raman spectra.
Niazazari N; Zatikyan AL; Markarian SA
Spectrochim Acta A Mol Biomol Spectrosc; 2013 Jun; 110():217-25. PubMed ID: 23571085
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
