First-principles calculations of hyperfine parameters with the Gaussian and augmented-plane-wave method : Application to radicals embedded in a crystalline environment

Keywords

Hyperfine structure, Pseudopotential, Gaussian, Periodic boundary conditions, Plane wave

References

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Cited by

• EPR, ENDOR, and DFT studies on X-irradiated single crystals of L -lysine monohydrochloride monohydrate and L -arginine monohydrochloride monohydrateYiying Zhou — 2009
• An overview of first-principles calculations of NMR parameters for paramagnetic materialsCharlotte I. Lynch — 2016
• cp2k: atomistic simulations of condensed matter systemsJürg Hutter, Marcella Iannuzzi, Florian Schiffmann — 2014
• Evidence for a Grotthuss-Like Mechanism in the Formation of the Rhamnose Alkoxy Radical Based on Periodic DFT CalculationsEwald Pauwels, Reinout Declerck, Véronique Van Speybroeck — 2008
• ENDOR study of the dynamic properties of stable paramagnetic centres in γ -irradiated L-alanine crystalsBoris Rakvin, Nadica Maltar‐Strmečki, Daniel R. Kattnig — 2007
• Gadolinium (III) ion in liquid water: structure, dynamics, and magnetic interactions from first principles.Oleg V. Yazyev, Lothar Helm — 2007
• First‐principles calculation of parameters of electron paramagnetic resonance spectroscopy in solidsEugene S. Kadantsev, Tom Ziegler — 2010
• Dominant stable radicals in irradiated sucrose: g tensors and contribution to the powder electron paramagnetic resonance spectrum.Hendrik De Cooman, Joke Keysabyl, Jevgenij Kusakovskij — 2013
• Migration of positively charged defects in (alpha)-quartzTeodoro Laino, Davide Donadio, I‐Feng W. Kuo — 2007
• On the identity of the radiation-induced stable alanine radical.Ewald Pauwels, Hendrik De Cooman, Michel Waroquier — 2010
• Solved? The reductive radiation chemistry of alanine.Ewald Pauwels, Hendrik De Cooman, Michel Waroquier — 2014
• Investigation of the nitrogen hyperfine coupling of the second stable radical in γ-irradiated l-alanine crystals by 2D-HYSCORE spectroscopy.Nadica Maltar‐Strmečki, Boris Rakvin — 2012
• Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method.Valéry Weber, Marcella Iannuzzi, Samuele Giani — 2009
• Room Temperature Radiation Products in Trehalose Single Crystals: EMR and DFT AnalysisHendrik De Cooman, Mihaela Adeluta Tarpan, Henk Vrielinck — 2013
• Pseudopotential hyperfine calculations through perturbative core-level polarizationM. S. Bahramy, Marcel H. F. Sluiter, Yoshiyuki Kawazoe — 2007
• Development and Implementation of Theoretical Methods for the Calculation of EPR Parameters in Periodic SimulationsReinout Declerck — 2008
• EPR, ENDOR, and DFT study of free radicals in L-lysine·HCl·2H2O single crystals X-irradiated at 298 K.Yiying Zhou, William H. Nelson — 2011
• Applications of EPR in Radiation ResearchLund, Anders, Shiotani, Masaru 1940- — 2014
• EMR Study and DFT-Assisted Identification of Transient Radicals in X-Irradiated Crystalline Sucrose.Jevgenij Kusakovskij, Freddy Callens, Henk Vrielinck — 2015
• On the identity of the last known stable radical in X-irradiated sucroseJevgenij Kusakovskij, Hendrik De Cooman, Einar Sagstuen — 2017

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