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- Currently displaying 141 - 160 of 274 publications
Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges.
Chem Rev
(2016)
116
7529
(doi: 10.1021/acs.chemrev.5b00674)
Perspective: How good is DFT for water?
The Journal of Chemical Physics
(2016)
144
130901
(doi: 10.1063/1.4944633)
Strong Coupling between Nanofluidic Transport and Interfacial Chemistry: How Defect Reactivity Controls Liquid-Solid Friction through Hydrogen Bonding.
Journal of Physical Chemistry Letters
(2016)
7
1381
(doi: 10.1021/acs.jpclett.6b00280)
Can Ice-Like Structures Form on Non-Ice-Like Substrates? The Example of the K‑feldspar Microcline
Journal of Physical Chemistry C
(2016)
120
6704
(doi: 10.1021/acs.jpcc.6b01155)
The interplay of covalency, hydrogen bonding, and dispersion leads to a long range chiral network: The example of 2-butanol
J Chem Phys
(2016)
144
094703
(doi: 10.1063/1.4941560)
Controlling Hydrogen Activation, Spillover, and Desorption with Pd-Au Single-Atom Alloys
Journal of Physical Chemistry Letters
(2016)
7
480
(doi: 10.1021/acs.jpclett.5b02400)
Atomic-Scale Picture of the Composition, Decay, and Oxidation of Two-Dimensional Radioactive Films
ACS nano
(2016)
10
2152
(doi: 10.1021/acsnano.5b06640)
Two Dimensional Ice from First Principles: Structures and Phase Transitions.
Physical Review Letters
(2016)
116
025501
The Many Faces of Heterogeneous Ice Nucleation: Interplay between Surface Morphology and Hydrophobicity
J Am Chem Soc
(2015)
137
13658
(doi: 10.1021/jacs.5b08748)
Stability of Complex Biomolecular Structures: van der Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects.
The Journal of Physical Chemistry Letters
(2015)
6
4233
(doi: 10.1021/acs.jpclett.5b01899)
Preface: Special topic section on advanced electronic structure methods for solids and surfaces
Journal of Chemical Physics
(2015)
143
102601
(doi: 10.1063/1.4930182)
Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides
Surface Science Reports
(2015)
70
424
Enhancement of low-energy electron emission in 2D radioactive films.
Nature Materials
(2015)
14
904
(doi: 10.1038/nmat4323)
Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity.
The Journal of chemical physics
(2015)
142
184704
(doi: 10.1063/1.4919714)
Communication: Water on hexagonal boron nitride from diffusion Monte Carlo
The Journal of chemical physics
(2015)
142
181101
(doi: 10.1063/1.4921106)
Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers
The Journal of chemical physics
(2015)
142
184705
(doi: 10.1063/1.4919715)
Understanding corrosion inhibition with van der Waals DFT methods: the case of benzotriazole
Faraday discussions
(2015)
180
439
(doi: 10.1039/c4fd00273c)
