382 citations · 1.7k across the 36 of their papers we have counts for
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Stability of Complex Biomolecular Structures: Vander Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects
Mariana Rossi, Wei Fang, Angelos Michaelides
Biomolecules are complex systems stabilized by a delicate balance of weak interactions, making it important to assess all energetic contributions in an accurate manner. However, it…
Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs
Wei Fang, Ji Chen, Mariana Rossi +3
Despite the inherently quantum mechanical nature of hydrogen bonding, it is unclear how nuclear quantum effects (NQEs) alter the strengths of hydrogen bonds. With this in mind, we…
Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol
Mariana Rossi, Piero Gasparotto, Michele Ceriotti
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physico-chemical properties. Computational crystal structure prediction is key to i…