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Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics
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- Journal Article
- A1
- open access
Solved?: the reductive radiation chemistry of alanine
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Accurate prediction of ¹H chemical shifts in interstrand cross-linked DNA
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- Journal Article
- A1
- open access
Assessment of atomic charge models for gas-phase computations on polypeptides
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Accurate spin-orbit and spin-other-orbit contributions to the g-tensor for transition metal containing systems
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- Conference Paper
- C3
- open access
Effect of the (n +1) residue on peptide deamidation
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Improving spin-(other)-orbit contributions to the g-tensor in a periodic DFT approach
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- Conference Paper
- C3
- open access
An REMD and QM/MM study into the sequence effect on asparagine deamidation
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- Conference Paper
- C3
- open access
Peptide deamidation : effect of neighboring residues
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Assessment of periodic and cluster-in-vacuo models for first principles calculation of EPR parameters of paramagnetic defects in crystals: Rh2+ defects in NaCl as case study
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Cluster or periodic, static or dynamic: the challenge of calculating the g tensor of the solid-state glycine radical
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- Conference Paper
- C3
- open access
Which role do excited states play in radiation damage to organic solid-state compounds?
(2010) -
- Conference Paper
- C3
- open access
Direct-effect radiation chemistry of solid-state carbohydrates using EMR and DFT
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Oxidation and reduction products of X irradiation at 10 K in sucrose single crystals: radical identification by EPR, ENDOR, and DFT
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Comparative study of various normal mode analysis techniques based on partial Hessians
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Conformational sampling of macrocyclic alkenes using a Kennard Stone-based algorithm
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On the identity of the radiation-induced stable alanine radical
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Structures of cyclic dipeptides: an X-ray and computational study of cis- and trans-cyclo (Pip-Phe), cyclo (Pro-Phe) and their N-methyl derivatives
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Influence of protein environment on the electron paramagnetic resonance properties of flavoprotein radicals: a QM/MM study
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Influence of protein environment on the EPR properties of flavoprotein radicals: a QM/MM study