49 citations · 113 across the 9 of their papers we have counts for
7 papers · 1 filter
Aromatic Molecule Solvation in Liquid Water with Coupled Cluster Accuracy: The Balance of Pi-Interactions and Hydrophobicity
Nore Stolte, Harald Forbert, Yury Lysogorskiy +2
Aromatic organic solutes in water exhibit a delicate balance between hydrophobic solvation and directional O-H hydrogen bonds, yet widely used force fields and state-of-t…
When Theory Meets Experiment: What Does it Take to Accurately Predict H NMR Dipolar Relaxation Rates in Neat Liquid Water from Theory?
Dietmar Paschek, Johanna Busch, Angel Mary Chiramel Tony +5
In this contribution, we compute the H nuclear magnetic resonance (NMR) relaxation rate of liquid water at ambient conditions. We are using structural and dynamical information…
Nuclear Quantum Effects in Liquid Water Are Negligible for Structure but Significant for Dynamics
Nore Stolte, János Daru, Harald Forbert +2
Isotopic substitution, which can be realized both in experiment and computer simulations, is a direct approach to assess the role of nuclear quantum effects on the structure and dy…
Random sampling versus active learning algorithms for machine learning potentials of quantum liquid water
Nore Stolte, János Daru, Harald Forbert +2
Training accurate machine learning potentials requires electronic structure data comprehensively covering the configurational space of the system of interest. As the construction o…
Nanoconfinement Facilitates Reactions of Carbon Dioxide in Supercritical Water
Nore Stolte, Ding Pan
The reactions of CO in water under extreme pressure-temperature conditions are of great importance to the carbon storage and transport below Earth's surface, which substantiall…
The Lightest 2D Nanomaterial: Freestanding Ultrathin Li Nanosheets by in-situ Electron Microscopy
Muhua Sun, Nore Stolte, Jianlin Wang +7
Lithium (Li) is the simplest metal and the lightest solid element. Here we report the first demonstration of controlled growth of two-dimensional (2D) ultrathin Li nanosheets with…
Large presence of carbonic acid in CO-rich aqueous fluids under Earth's mantle conditions
Nore Stolte, Ding Pan
The chemistry of carbon in aqueous fluids at extreme pressure and temperature conditions is of great importance to Earth's deep carbon cycle, which substantially affects the carbon…