Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals.
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Chemical magnetoreception in birds: the radical pair mechanismImmersive virtual reality in computational chemistry: Applications to the analysis of QM and MM dataEPR and Quantum Chemical Studies of the pH-sensitive Imidazoline and Imidazolidine Nitroxides with Bulky Substituents.Evaluating oxidative stress in human cardiovascular disease: methodological aspects and considerations.Nitroxyl radical plus hydroxylamine pseudo self-exchange reactions: tunneling in hydrogen atom transfer.Progress and challenges in the calculation of electronic excited states.Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments.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.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 CoordinateAccurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: the case of phenyl radical.Experimental and Theoretical Examination of the Radical Cations Obtained from the Chemical and Electrochemical Oxidation of 5-Aminothiazoles.Integrated Computational Approach to the Electron Paramagnetic Resonance Characterization of Rigid 310-Helical Peptides with TOAC Nitroxide Spin Labels.Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical.Toward spectroscopic accuracy for open-shell systems: molecular structure and hyperfine coupling constants of H2CN, H2CP, NH2, and PH2 as test cases.A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: general three-layer model, computational implementation and pilot applications.Extension of the AMBER force field to cyclic α,α dialkylated peptides.Zero-point corrections for isotropic coupling constants for cyclohexadienyl radical, C₆H₇ and C₆H₆Mu: beyond the bond length change approximation.Complete structural and magnetic characterization of biological radicals in solution by an integrated quantum mechanical approach: glycyl radical as a case study.First principles calculation of inhomogeneous broadening in solid-state cw-EPR spectroscopy.ESR and calculations on electronic structure of phenalenyl and phenalenyl derivative radicals.DFT calculations as a powerful tool for ESR spin trapping experiments.Prediction of nitroxide hyperfine coupling constants in solution from combined nanosecond scale simulations and quantum computations.A hybrid explicit/implicit solvation method for first-principle molecular dynamics simulations.On the interpretation of continuous wave electron spin resonance spectra of tempo-palmitate in 5-cyanobiphenyl.Accurate prediction of electron-paramagnetic-resonance tensors for spin probes dissolved in liquid crystals.Massively parallel implementations of coupled-cluster methods for electron spin resonance spectra. I. Isotropic hyperfine coupling tensors in large radicals.Existence of multi-radical and closed-shell semiconducting states in post-graphene organic Dirac materials.New results for the formation of a muoniated radical in the Mu + Br2 system: a van der Waals complex or evidence for vibrational bonding in Br-Mu-Br?Dehydro-oxazole, thiazole and imidazole radicals: insights into the electronic structure, stability and reactivity aspects.Identification of primary free radicals in trehalose dihydrate single crystals X-irradiated at 10 K.Modeling solvent effects on electron-spin-resonance hyperfine couplings by frozen-density embedding.Spin density and orbital optimization in open shell systems: A rational and computationally efficient proposal.Spin-labelled diketopiperazines and peptide-peptoid chimera by Ugi-multi-component-reactions.Carbon and proton Overhauser DNP from MD simulations and ab initio calculations: TEMPOL in acetone.A polarizable continuum approach for the study of heterogeneous dielectric environments.Amidinoquinoxaline N-oxides: spin trapping of O- and C-centered radicals.Landscape of the structure-O-H bond dissociation energy relationship of oximes and hydroxylamines.The electronic structure of the lutein triplet state in plant light-harvesting complex II.Assessment of a computational strategy approaching spectroscopic accuracy for structure, magnetic properties and vibrational frequencies of organic free radicals: the F(2)CN and F(2)BO caseToward spectroscopic accuracy for organic free radicals: Molecular structure, vibrational spectrum, and magnetic properties of F(2)NO
P2860
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P2860
Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals.
description
2004 nî lūn-bûn
@nan
2004年の論文
@ja
2004年論文
@yue
2004年論文
@zh-hant
2004年論文
@zh-hk
2004年論文
@zh-mo
2004年論文
@zh-tw
2004年论文
@wuu
2004年论文
@zh
2004年论文
@zh-cn
name
Interplay of electronic, envir ...... ants of organic free radicals.
@ast
Interplay of electronic, envir ...... ants of organic free radicals.
@en
type
label
Interplay of electronic, envir ...... ants of organic free radicals.
@ast
Interplay of electronic, envir ...... ants of organic free radicals.
@en
prefLabel
Interplay of electronic, envir ...... ants of organic free radicals.
@ast
Interplay of electronic, envir ...... ants of organic free radicals.
@en
P356
P1433
P1476
Interplay of electronic, envir ...... ants of organic free radicals.
@en
P2093
Roberto Improta
Vincenzo Barone
P304
P356
10.1021/CR960085F
P577
2004-03-01T00:00:00Z