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- 2023
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A method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexes
(
- Contribution to journal › Article
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Histidine oxidation in lytic polysaccharide monooxygenase
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- Contribution to journal › Article
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Non-Hermitian Hamiltonians for linear and nonlinear optical response : A model for plexcitons
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- Contribution to journal › Article
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Complete Active Space Methods for NISQ Devices : The Importance of Canonical Orbital Optimization for Accuracy and Noise Resilience
(
- Contribution to journal › Article
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Theory of nuclear motion in RABBITT spectra
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- Contribution to journal › Article
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Using Cluster Theory to Calculate the Experimental Structure Factors of Antibody Solutions
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- Contribution to journal › Article
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Electrical Conductance and Thermopower of β-Substituted Porphyrin Molecular Junctions─Synthesis and Transport
(
- Contribution to journal › Article
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Free-Energy Landscape and Rate Estimation of the Aromatic Ring Flips in Basic Pancreatic Trypsin Inhibitors Using Metadynamics
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- Contribution to journal › Article
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Protonation of Homocitrate and the E1 State of Fe-Nitrogenase Studied by QM/MM Calculations
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- Contribution to journal › Article
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Variational Pair-Density Functional Theory : Dealing with Strong Correlation at the Protein Scale
2023) In Journal of Chemical Theory and Computation(
- Contribution to journal › Article