204 related articles for article (PubMed ID: 15291590)
1. Ab initio molecular dynamics simulations and g-tensor calculations of aqueous benzosemiquinone radical anion: effects of regular and "T-stacked" hydrogen bonds.
Asher JR; Doltsinis NL; Kaupp M
J Am Chem Soc; 2004 Aug; 126(31):9854-61. PubMed ID: 15291590
[TBL] [Abstract][Full Text] [Related]
2. Extended Car-Parrinello molecular dynamics and electronic g-tensors study of benzosemiquinone radical anion.
Asher JR; Doltsinis NL; Kaupp M
Magn Reson Chem; 2005 Nov; 43 Spec no.():S237-47. PubMed ID: 16235202
[TBL] [Abstract][Full Text] [Related]
3. Hyperfine coupling tensors of the benzosemiquinone radical anion from Car-Parrinello molecular dynamics.
Asher JR; Kaupp M
Chemphyschem; 2007 Jan; 8(1):69-79. PubMed ID: 17121407
[TBL] [Abstract][Full Text] [Related]
4. Ultrafast dynamics of hydrogen bond exchange in aqueous ionic solutions.
Park S; Odelius M; Gaffney KJ
J Phys Chem B; 2009 Jun; 113(22):7825-35. PubMed ID: 19435307
[TBL] [Abstract][Full Text] [Related]
5. Molecular mechanical devices based on quinone-pyrrole and quinone-indole dyads: a computational study.
Kacprzak S; Kaupp M
J Phys Chem B; 2006 Apr; 110(15):8158-65. PubMed ID: 16610919
[TBL] [Abstract][Full Text] [Related]
6. Density functional calculations of electronic g-tensors for semiquinone radical anions. The role of hydrogen bonding and substituent effects.
Kaupp M; Remenyi C; Vaara J; Malkina OL; Malkin VG
J Am Chem Soc; 2002 Mar; 124(11):2709-22. PubMed ID: 11890822
[TBL] [Abstract][Full Text] [Related]
7. Effect of temperature on the EPR properties of a rhamnose alkoxy radical: a DFT molecular dynamics study.
Pauwels E; Verstraelen T; Waroquier M
Spectrochim Acta A Mol Biomol Spectrosc; 2008 May; 69(5):1388-94. PubMed ID: 17988939
[TBL] [Abstract][Full Text] [Related]
8. Glycosidic linkage conformation of methyl-alpha-mannopyranoside.
Coskuner O; Bergeron DE; Rincon L; Hudgens JW; Gonzalez CA
J Chem Phys; 2008 Jul; 129(4):045102. PubMed ID: 18681681
[TBL] [Abstract][Full Text] [Related]
9. Structure and function of quinones in biological solar energy transduction: a high-frequency D-band EPR spectroscopy study of model benzoquinones.
Chatterjee R; Coates CS; Milikisiyants S; Poluektov OG; Lakshmi KV
J Phys Chem B; 2012 Jan; 116(1):676-82. PubMed ID: 22168351
[TBL] [Abstract][Full Text] [Related]
10. Preferred conformation of the glycosidic linkage of methyl-beta-mannose.
Coskuner O
J Chem Phys; 2007 Jul; 127(1):015101. PubMed ID: 17627368
[TBL] [Abstract][Full Text] [Related]
11. Hydrogen bonding and induced dipole moments in water: predictions from the Gaussian charge polarizable model and Car-Parrinello molecular dynamics.
Dyer PJ; Cummings PT
J Chem Phys; 2006 Oct; 125(14):144519. PubMed ID: 17042621
[TBL] [Abstract][Full Text] [Related]
12. Treatment of dilute clusters of methanol and water by ab initio quantum mechanical calculations.
Ruckenstein E; Shulgin IL; Tilson JL
J Phys Chem A; 2005 Feb; 109(5):807-15. PubMed ID: 16838951
[TBL] [Abstract][Full Text] [Related]
13. Structural and dynamical properties of hydrogen fluoride in aqueous solution: an ab initio quantum mechanical charge field molecular dynamics simulation.
Kritayakornupong C; Vchirawongkwin V; Hofer TS; Rode BM
J Phys Chem B; 2008 Sep; 112(38):12032-7. PubMed ID: 18729507
[TBL] [Abstract][Full Text] [Related]
14. Hydrogen bond and residence dynamics of ion-water and water-water pairs in supercritical aqueous ionic solutions: dependence on ion size and density.
Mallik BS; Chandra A
J Chem Phys; 2006 Dec; 125(23):234502. PubMed ID: 17190562
[TBL] [Abstract][Full Text] [Related]
15. Stability of nucleic acid base pairs in organic solvents: molecular dynamics, molecular dynamics/quenching, and correlated ab initio study.
Zendlová L; Hobza P; Kabelác M
J Phys Chem B; 2007 Mar; 111(10):2591-609. PubMed ID: 17302446
[TBL] [Abstract][Full Text] [Related]
16. A first principles theoretical study of vibrational spectral diffusion and hydrogen bond dynamics in aqueous ionic solutions: D2O in hydration shells of Cl(-) ions.
Mallik BS; Semparithi A; Chandra A
J Chem Phys; 2008 Nov; 129(19):194512. PubMed ID: 19026071
[TBL] [Abstract][Full Text] [Related]
17. An ab initio molecular dynamics study on hydrogen bonds between water molecules.
Pan Z; Chen J; Lü G; Geng YZ; Zhang H; Ji Q
J Chem Phys; 2012 Apr; 136(16):164313. PubMed ID: 22559488
[TBL] [Abstract][Full Text] [Related]
18. Hydrogen transfer and hydration properties of H(n)PO4(3-n) (n=0-3) in water studied by first principles molecular dynamics simulations.
Tang E; Di Tommaso D; de Leeuw NH
J Chem Phys; 2009 Jun; 130(23):234502. PubMed ID: 19548734
[TBL] [Abstract][Full Text] [Related]
19. Molecular dynamics simulations of aqueous solutions of ethanolamines.
López-Rendón R; Mora MA; Alejandre J; Tuckerman ME
J Phys Chem B; 2006 Aug; 110(30):14652-8. PubMed ID: 16869568
[TBL] [Abstract][Full Text] [Related]
20. A novel approach to the simulation of nitroxide spin label EPR spectra from a single truncated dynamical trajectory.
Oganesyan VS
J Magn Reson; 2007 Oct; 188(2):196-205. PubMed ID: 17689278
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
