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.
4. Cluster or periodic, static or dynamic--the challenge of calculating the g tensor of the solid-state glycine radical. Pauwels E, Asher J, Kaupp M, Waroquier M. Phys Chem Chem Phys; 2011 Nov 07; 13(41):18638-46. PubMed ID: 21927735 [Abstract] [Full Text] [Related]
6. Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical. Barone V, Bloino J, Biczysko M. Phys Chem Chem Phys; 2010 Feb 07; 12(5):1092-101. PubMed ID: 20094674 [Abstract] [Full Text] [Related]
7. Radiation-induced radicals in alpha-D-glucose: Comparing DFT cluster calculations with magnetic resonance experiments. Pauwels E, Van Speybroeck V, Waroquier M. Spectrochim Acta A Mol Biomol Spectrosc; 2006 Mar 13; 63(4):795-801. PubMed ID: 16488658 [Abstract] [Full Text] [Related]
9. 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 13; 69(5):1388-94. PubMed ID: 17988939 [Abstract] [Full Text] [Related]
12. ENDOR and HYSCORE analysis and DFT-assisted identification of the third major stable radical in sucrose single crystals X-irradiated at room temperature. De Cooman H, Pauwels E, Vrielinck H, Sagstuen E, Van Doorslaer S, Callens F, Waroquier M. Phys Chem Chem Phys; 2009 Feb 21; 11(7):1105-14. PubMed ID: 19543609 [Abstract] [Full Text] [Related]
14. Structural and spectroscopic properties of an aliphatic boronic acid studied by combination of experimental and theoretical methods. Cyrański MK, Jezierska A, Klimentowska P, Panek JJ, Zukowska GZ, Sporzyński A. J Chem Phys; 2008 Mar 28; 128(12):124512. PubMed ID: 18376948 [Abstract] [Full Text] [Related]
15. Combined electron magnetic resonance and density functional theory study of 10 K X-irradiated beta-D-fructose single crystals. Tarpan M, Sagstuen E, Pauwels E, Vrielinck H, Waroquier M, Callens F. J Phys Chem A; 2008 May 01; 112(17):3898-905. PubMed ID: 18358017 [Abstract] [Full Text] [Related]
17. Free radical conformations and conversions in X-irradiated single crystals of L-cysteic acid by electron magnetic resonance and density functional theory studies. Øhman KT, Sagstuen E. J Phys Chem A; 2008 May 08; 112(18):4284-93. PubMed ID: 18412406 [Abstract] [Full Text] [Related]
18. The structure of the hydrated electron. Part 2. A mixed quantum/classical molecular dynamics embedded cluster density functional theory: single-excitation configuration interaction study. Shkrob IA, Glover WJ, Larsen RE, Schwartz BJ. J Phys Chem A; 2007 Jun 21; 111(24):5232-43. PubMed ID: 17530823 [Abstract] [Full Text] [Related]
20. Radiation-induced defects in sucrose single crystals, revisited: a combined electron magnetic resonance and density functional theory study. De Cooman H, Pauwels E, Vrielinck H, Dimitrova A, Yordanov N, Sagstuen E, Waroquier M, Callens F. Spectrochim Acta A Mol Biomol Spectrosc; 2008 May 21; 69(5):1372-83. PubMed ID: 17988938 [Abstract] [Full Text] [Related] Page: [Next] [New Search]