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Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules

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Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules

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Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory

A Spotlight on the Compatibility between XFEL and Ab Initio Structures of the Oxygen Evolving Complex in Photosystem II

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Solvent fluctuations and nuclear quantum effects modulate the molecular hyperpolarizability of water

Performance of van der Waals Corrected Functionals for Guest Adsorption in the M-2(dobdc) Metal-Organic Frameworks

Quantum chemical studies of reactive species in water

What interactions can distort the orientational distribution of interfacial water molecules as probed by second harmonic and sum frequency generation?