Literature DB >> 15008622

Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals.

Roberto Improta1, Vincenzo Barone.   

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Year:  2004        PMID： 15008622     DOI： 10.1021/cr960085f

Source DB:  PubMed          Journal:  Chem Rev        ISSN： 0009-2665            Impact factor:   60.622


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  19 in total

1.  EPR and Quantum Chemical Studies of the pH-sensitive Imidazoline and Imidazolidine Nitroxides with Bulky Substituents.

Authors:  A A Bobko; I A Kirilyuk; N P Gritsan; D N Polovyanenko; I A Grigor'ev; V V Khramtsov; E G Bagryanskaya
Journal:  Appl Magn Reson       Date:  2010-12-01       Impact factor: 0.831

2.  A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry.

Authors:  Frank Neese
Journal:  J Biol Inorg Chem       Date:  2006-07-05       Impact factor: 3.358

Review 3.  Using polarized muons as ultrasensitive spin labels in free radical chemistry.

Authors:  Iain McKenzie; Emil Roduner
Journal:  Naturwissenschaften       Date:  2009-05-14

4.  Chemical magnetoreception in birds: the radical pair mechanism.

Authors:  Christopher T Rodgers; P J Hore
Journal:  Proc Natl Acad Sci U S A       Date:  2009-01-07       Impact factor: 11.205

5.  Performance of DFT methods in the calculation of isotropic and dipolar contributions to 14N hyperfine coupling constants of nitroxide radicals.

Authors:  Oleg I Gromov; Sergei V Kuzin; Elena N Golubeva
Journal:  J Mol Model       Date:  2019-03-11       Impact factor: 1.810

6.  Nitroxyl radical plus hydroxylamine pseudo self-exchange reactions: tunneling in hydrogen atom transfer.

Authors:  Adam Wu; Elizabeth A Mader; Ayan Datta; David A Hrovat; Weston Thatcher Borden; James M Mayer
Journal:  J Am Chem Soc       Date:  2009-08-26       Impact factor: 15.419

7.  Toward a General Yet Effective Computational Approach for Diffusive Problems: Variable Diffusion Tensor and DVR Solution of the Smoluchowski Equation along a General One-Dimensional Coordinate.

Authors:  Andrea Piserchia; Vincenzo Barone
Journal:  J Chem Theory Comput       Date:  2016-07-25       Impact factor: 6.006

8.  Extension of the AMBER Force Field for Nitroxide Radicals and Combined QM/MM/PCM Approach to the Accurate Determination of EPR Parameters of DMPO-H in Solution.

Authors:  Laura Hermosilla; Giacomo Prampolini; Paloma Calle; José Manuel García de la Vega; Giuseppe Brancato; Vincenzo Barone
Journal:  J Chem Theory Comput       Date:  2013-07-15       Impact factor: 6.006

9.  A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: general three-layer model, computational implementation and pilot applications.

Authors:  Filippo Lipparini; Chiara Cappelli; Vincenzo Barone
Journal:  J Chem Phys       Date:  2013-06-21       Impact factor: 3.488

10.  Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: the case of phenyl radical.

Authors:  Vincenzo Barone; Malgorzata Biczysko; Julien Bloino; Franco Egidi; Cristina Puzzarini
Journal:  J Chem Phys       Date:  2013-06-21       Impact factor: 3.488
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