Computational Chemistry
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- 2024
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QM/MM study of the catalytic reaction of aphid myrosinase
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- Contribution to journal › Article
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Photoredox matching of earth-abundant photosensitizers with hydrogen evolving catalysts by first-principles predictions
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- Contribution to journal › Article
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Perspective: multi-configurational methods in bio-inorganic chemistry
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- Contribution to journal › Scientific review
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Deeper Insight of the Conformational Ensemble of Intrinsically Disordered Proteins
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- Contribution to journal › Article
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Translocation of Antimicrobial Peptides across Model Membranes : The Role of Peptide Chain Length
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- Contribution to journal › Article
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Exploring the Functional Landscape of the p53 Regulatory Domain : The Stabilizing Role of Post-Translational Modifications
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- Contribution to journal › Article
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H2 formation from the E2–E4 states of nitrogenase
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- Contribution to journal › Article
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Reaction Mechanism for CO Reduction by Mo-Nitrogenase Studied by QM/MM
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- Contribution to journal › Article
- 2023
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Histidine oxidation in lytic polysaccharide monooxygenase
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- Contribution to journal › Article
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Simulations of phase transitions and capacitance, of simple ionic fluids in porous electrodes
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- Contribution to journal › Article