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- Currently displaying 81 - 100 of 251 publications
Pt/Cu single-atom alloys as coke-resistant catalysts for efficient C–H activation
– Nature Chemistry
(2018)
10,
325
(doi: 10.1038/nchem.2915)
Carbon Monoxide Poisoning Resistance and Structural Stability of Single Atom Alloys.
– Topics in catalysis
(2018)
61,
428
(doi: 10.1007/s11244-017-0882-1)
Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation.
– Nature communications
(2017)
8,
2257
(doi: 10.1038/s41467-017-02300-x)
Hydrogenation Facilitates Proton Transfer through Two-Dimensional Honeycomb Crystals
– The Journal of Physical Chemistry Letters
(2017)
8,
6009
(doi: 10.1021/acs.jpclett.7b02820)
Exploring dissociative water adsorption on isoelectronically BN doped graphene using alchemical derivatives
– Journal of Chemical Physics
(2017)
147,
164113
(doi: 10.1063/1.4986314)
Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces
– The Journal of Chemical Physics
(2017)
147,
121102
(doi: 10.1063/1.4997698)
What makes a good descriptor for heterogeneous ice nucleation on OH-patterned surfaces
– Physical Review B
(2017)
96,
115441
(doi: 10.1103/PhysRevB.96.115441)
Simultaneous Deep Tunneling and Classical Hopping for Hydrogen Diffusion on Metals.
– Physical review letters
(2017)
119,
126001
Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy.
– J Chem Phys
(2017)
147,
044710
(doi: 10.1063/1.4985878)
Encapsulation and Polymerization of White Phosphorus Inside Single‐Wall Carbon Nanotubes
– Angewandte Chemie
(2017)
129,
8256
(doi: 10.1002/ange.201703585)
Encapsulation and Polymerization of White Phosphorus Inside Single‐Wall Carbon Nanotubes
– Angewandte Chemie - International Edition
(2017)
56,
8144
(doi: 10.1002/anie.201703585)
A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface
– Journal of Chemical Physics
(2017)
146,
204108
(doi: 10.1063/1.4984048)
Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal-Organic Frameworks.
– The journal of physical chemistry. A
(2017)
121,
4139
(doi: 10.1021/acs.jpca.7b00076)
Water-Ice Analogues of Polycyclic Aromatic Hydrocarbons: Water Nanoclusters on Cu(111)
– Journal of the American Chemical Society
(2017)
139,
6403
(doi: 10.1021/jacs.7b01883)
Double-layer ice from first principles
– Physical Review B
(2017)
95,
094121
(doi: 10.1103/PhysRevB.95.094121)
Is High-Density Amorphous Ice Simply a "Derailed" State along the Ice I to Ice IV Pathway?
– J Phys Chem Lett
(2017)
8,
1645
(doi: 10.1021/acs.jpclett.7b00492)
How strongly do hydrogen and water molecules stick to carbon nanomaterials?
– Journal of Chemical Physics
(2017)
146,
094701
(doi: 10.1063/1.4977180)
Melting the ice one layer at a time
– Proceedings of the National Academy of Sciences of the United States of America
(2017)
114,
195
(doi: 10.1073/pnas.1619259114)