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- Currently displaying 161 - 180 of 275 publications
On Selection of Rotor Support Material for a Ferrite Magnet Spoke Type Traction Motor
– 2015 IEEE INTERNATIONAL ELECTRIC MACHINES & DRIVES CONFERENCE (IEMDC)
(2015)
426
Friction of Water on Graphene and Hexagonal Boron Nitride from Ab Initio Methods: Very Different Slippage Despite Very Similar Interface Structures
– Nano Letters
(2014)
14,
6872
(doi: 10.1021/nl502837d)
Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding
– The Journal of Chemical Physics
(2014)
141,
18c530
(doi: 10.1063/1.4898356)
Cooperative Interplay of van der Waals Forces and Quantum Nuclear Effects on Adsorption: H at Graphene and at Coronene
– ACS nano
(2014)
8,
9905
(doi: 10.1021/nn505578x)
Structure and energetics of hydrogen-bonded networks of methanol on close packed transition metal surfaces
– The Journal of chemical physics
(2014)
141,
014701
(doi: 10.1063/1.4882863)
Benchmarking the performance of density functional theory and point charge force fields in their description of sI methane hydrate against diffusion Monte Carlo.
– The Journal of Chemical Physics
(2014)
140,
174703
(doi: 10.1063/1.4871873)
Significant Quantum Effects in Hydrogen Activation
– ACS Nano
(2014)
8,
4827
(doi: 10.1021/nn500703k)
Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces
– J Chem Phys
(2014)
140,
084704
(doi: 10.1063/1.4866175)
Communication: Ab initio simulations of hydrogen-bonded ferroelectrics: Collective tunneling and the origin of geometrical isotope effects
– The Journal of Chemical Physics
(2014)
140,
041103
(doi: 10.1063/1.4862740)
Solvent-Induced Proton Hopping at a Water-Oxide Interface
– Journal of Physical Chemistry Letters
(2014)
5,
474
(doi: 10.1021/jz402646c)
Accuracy of van der Waals inclusive DFT functionals for ice at ambient and high pressures
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2014)
248,
Understanding the role of ions and water molecules in the NaCl dissolution process.
– Journal of Chemical Physics
(2013)
139,
234702
(doi: 10.1063/1.4840675)
The microscopic features of heterogeneous ice nucleation may affect the macroscopic morphology of atmospheric ice crystals.
– Faraday Discuss
(2013)
167,
389
(doi: 10.1039/c3fd00059a)
On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.
– Journal of Chemical Physics
(2013)
139,
154702
(doi: 10.1063/1.4824481)
Quantum simulation of low-temperature metallic liquid hydrogen
– Nature communications
(2013)
4,
2064
(doi: 10.1038/ncomms3064)
Nature of proton transport in a water-filled carbon nanotube and in liquid water
– Physical chemistry chemical physics : PCCP
(2013)
15,
6344
(doi: 10.1039/c3cp50218j)
Quantum Effects in the Diffusion of Hydrogen on Ru(0001)
– The Journal of Physical Chemistry Letters
(2013)
4,
1565
(doi: 10.1021/jz400622v)
Classical and quantum ordering of protons in cold solid hydrogen under megabar pressures
– Journal of Physics Condensed Matter
(2013)
25,
085402
The role of van der Waals forces in water adsorption on metals
– J Chem Phys
(2013)
138,
024708
(doi: 10.1063/1.4773901)
Ab initio simulations of wet and dry interfaces
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2013)
245,