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- Currently displaying 81 - 100 of 339 publications
Origin of dielectric polarization suppression in confined water from first principles.
Chemical Science
(2023)
15
516
(doi: 10.1039/d3sc04740g)
Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments
J Am Chem Soc
(2023)
145
25372
(doi: 10.1021/jacs.3c09616)
Mesoscale Simulations Reveal How Salt Influences Clay Particles Agglomeration in Aqueous Dispersions.
Journal of chemical theory and computation
(2023)
20
1612
(doi: 10.1021/acs.jctc.3c00719)
Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters
(2023)
The limit of macroscopic homogeneous ice nucleation at the nanoscale
(2023)
Supercomputing modelling of advanced materials: preface
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
(2023)
381
20220252
(doi: 10.1098/rsta.2022.0252)
Considerably Increased Dynamics of CO-Water Complexes over CO and Water Alone.
Nano letters
(2023)
23
4793
(doi: 10.1021/acs.nanolett.3c00158)
pH-dependent water permeability switching and its memory in MoS2 membranes
Nature
(2023)
616
719
(doi: 10.1038/s41586-023-05849-4)
Mechanisms of adsorbing hydrogen gas on metal decorated graphene
Physical Review Materials
(2023)
7
035402
Hydration at Highly Crowded Interfaces.
Physical review letters
(2023)
130
106202
Classical Quantum Friction at Water-Carbon Interfaces.
Nano Lett
(2023)
23
580
(doi: 10.1021/acs.nanolett.2c04187)
Understanding the anomalously low dielectric constant of confined water: an ab initio study
(2022)
(doi: 10.48550/arxiv.2211.14035)
Crumbling Crystals: On the Dissolution Mechanism of NaCl in Water
(2022)
(doi: 10.48550/arxiv.2211.04345)
DMC-ICE13: Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory
The Journal of Chemical Physics
(2022)
157
134701
(doi: 10.1063/5.0102645)
The first-principles phase diagram of monolayer nanoconfined water.
Nature
(2022)
609
512
(doi: 10.1038/s41586-022-05036-x)
Stick or Spill? Scaling Relationships for the Binding Energies of Adsorbates on Single-Atom Alloy Catalysts.
J Phys Chem Lett
(2022)
13
7314
(doi: 10.1021/acs.jpclett.2c01519)
Tracking single adatoms in liquid in a transmission electron microscope
Nature
(2022)
609
942
(doi: 10.1038/s41586-022-05130-0)
Accurate prediction of ice nucleation from room temperature water.
Proceedings of the National Academy of Sciences
(2022)
119
e2205347119
(doi: 10.1073/pnas.2205347119)
