405 citations
- National Institute of Standards and TechnologyUS26 papers
- University of Maryland, College ParkUS8 papers
- Argonne National LaboratoryUS4 papers
- Joint Quantum InstituteUS4 papers
- Physical Measurement LaboratoryUS4 papers
- Rensselaer Polytechnic InstituteUS4 papers
- Center for Nanoscale Science and TechnologyUS2 papers
- École Polytechnique Fédérale de LausanneCH2 papers
- Lawrence Berkeley National LaboratoryUS2 papers
- Massachusetts Institute of TechnologyUS2 papers
- Northwestern UniversityUS2 papers
- Physikalisch-Technische BundesanstaltDE2 papers
5 papers · 1 filter
Electrochemical Capacitance of CO-terminated Pt(111) is Dominated by CO-Solvent Gap
Ravishankar Sundararaman, Marta C. Figueiredo, Marc T. M. Koper +1
The distribution of electric fields within the electrochemical double layer depends on both the electrode and electrolyte in complex ways. These fields strongly influence chemical…
Towards Replacing Resistance Thermometry with Photonic Thermometry
Nikolai Klimov, Thomas Purdy, Zeeshan Ahmed
Resistance thermometry provides a time-tested method for taking temperature measurements that has been painstakingly developed over the last century. However, fundamental limits to…
JDFTx: software for joint density-functional theory
Ravishankar Sundararaman, Kendra Letchworth-Weaver, Kathleen A. Schwarz +3
Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing…
Strain Engineering a Charge Density Wave Phase in Transition Metal Dichalcogenide 1T-VSe
Duming Zhang, Jeonghoon Ha, Hongwoo Baek +10
We report a rectangular charge density wave (CDW) phase in strained 1T-VSe thin films synthesized by molecular beam epitaxy on c-sapphire substrates. The observed CDW structure…
Thermodynamics of the Flexible Metal-Organic Framework Material MIL-53(Cr) From First Principles
Eric Cockayne
We use first-principles density functional theory total energy and linear response phonon calculations to compute the Helmholtz and Gibbs free energy as a function of temperature,…