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Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics
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- Conference Paper
- C3
- open access
Radiation induced damage in biomolecules : an ab initio molecular dynamics study on crystalline α-L-rhamnose
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Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations
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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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- Conference Paper
- C3
- open access
The pH-sensitive properties of azo dyes in aqueous environment
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Investigating the halochromic properties of azo dyes in an aqueous environment by using a combined experimental and theoretical approach
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UV-VIS spectra of azo dyes in aqueous environment: a combined TD-DFT and molecular dynamics study