Publication
Solvent fluctuations and nuclear quantum effects modulate the molecular hyperpolarizability of water
Related publications (34)
Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties
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Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...
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Hexavalent uranium (U(VI)) is reduced to tetravalent uranium (U(IV)) by microorganisms (e.g., Geobacter or Shewanella spp.) as well as by abiotic reductants such as sulfide or Fe(II) species. During reduction, the heavy isotope (238U) is typically enriched ...
2021Quantum kinetic energy and isotope fractionation in aqueous ionic solutions
At room temperature, the quantum contribution to the kinetic energy of a water molecule exceeds the classical contribution by an order of magnitude. The quantum kinetic energy (QKE) of a water molecule is modulated by its local chemical environment and lea ...
ROYAL SOC CHEMISTRY2020Applications of Artificial Intelligence to Computational Chemistry
The calculation of the electronic structure of chemical systems, necessitates computationally expensive approximations to the time-independent electronic Schrödinger equation in order to yield static properties in good agreement with experimental results. ...
EPFL2019