Computational Chemistry
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- 2018
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Mark
Predicting Relative Binding Affinity Using Nonequilibrium QM/MM Simulations
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- Contribution to journal › Article
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Mark
Influence of the protein and DFT method on the broken-symmetry and spin states in nitroge
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- Contribution to journal › Article
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Relative Ligand-Binding Free Energies Calculated from Multiple Short QM/MM MD Simulations
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- Contribution to journal › Article
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Mark
Quantum Crystallography: Current Developments and Future Perspectives
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- Contribution to journal › Article
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Mark
Multiscale study of crystal and electronic structure of Al defects in concrete
2018) International Conference of Computational Methods in Sciences and Engineering 2018, ICCMSE 2018 2040.(
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
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Mark
Coarse-grained model of titrating peptides interacting with lipid bilayers
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- Contribution to journal › Article
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Mark
Reaction Mechanism of [NiFe] Hydrogenase Studied by Computational Methods
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- Contribution to journal › Article
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Protonation and Reduction of the FeMo Cluster in Nitrogenase Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations
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- Contribution to journal › Article
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Design, Synthesis and Computational Study of Fluorinated Quinoxaline-Oligothiophene-based Conjugated Polymers with Broad Spectral Coverage
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- Contribution to journal › Article
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Mark
Theoretical Studies Using Simple Ionic Liquid Models
2018)(
- Thesis › Doctoral thesis (compilation)