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- Currently displaying 141 - 160 of 285 publications
Boosting the accuracy and speed of quantum Monte Carlo: Size consistency and time step
Physical Review B
(2016)
93
241118
(doi: 10.1103/physrevb.93.241118)
Preparation, Structure, and Surface Chemistry of Ni–Au Single Atom Alloys
The Journal of Physical Chemistry C
(2016)
120
13574
(doi: 10.1021/acs.jpcc.6b03473)
Microscopic Mechanism and Kinetics of Ice Formation at Complex Interfaces: Zooming in on Kaolinite.
Journal of Physical Chemistry Letters
(2016)
7
2350
(doi: 10.1021/acs.jpclett.6b01013)
Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations.
Chem Rev
(2016)
116
7078
(doi: 10.1021/acs.chemrev.5b00744)
Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs.
Journal of Physical Chemistry Letters
(2016)
7
2125
(doi: 10.1021/acs.jpclett.6b00777)
On Selection of Rotor Support Material for a Ferrite Magnet Spoke-Type Traction Motor
IEEE Transactions on Industry Applications
(2016)
52
2224
(doi: 10.1109/TIA.2016.2530722)
Tuning dissociation using isoelectronically doped graphene and hexagonal boron nitride: Water and other small molecules.
Journal of Chemical Physics
(2016)
144
154706
(doi: 10.1063/1.4945783)
The Carbon-Water Interface: Modeling Challenges and Opportunities for the Water-Energy Nexus.
Annual Review of Chemical and Biomolecular Engineering
(2016)
7
1
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
J Phys Chem Lett
(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.
Phys Rev Lett
(2016)
116
025501
