Sort by
Refine Your Search
-
Listed
-
Category
-
Country
-
Employer
- CEA
- Indiana University
- Technical University of Denmark
- Argonne
- MOHAMMED VI POLYTECHNIC UNIVERSITY
- NIST
- Oak Ridge National Laboratory
- University of Central Florida
- University of North Carolina at Chapel Hill
- University of Southern Denmark
- Aarhus University
- Aarhus University (AU)
- ETH Zurich
- Ghent University
- Iowa State University
- Linköping University
- Nanyang Technological University
- National University of Singapore
- OSU
- Technical University of Denmark (DTU)
- The Ohio State University
- UNIVERSITY OF SYDNEY
- University of California, Merced
- University of Otago
- University of South Carolina
- University of Sydney
- 16 more »
- « less
-
Field
-
-house DFT calculations. The aim is to identify the elementary steps that control catalytic activity, and to predict how it responds to changes in catalyst and operating conditions, for reactions such
-
. Density functional theory (DFT) calculations assist in the rational design of new materials by providing quantitative results on the stability of the framework and the binding energies of adsorbate
-
? constitue un défi majeur en raison du caractère fortement corrélé des électrons 5f, de l'importance des effets relativistes et de la complexité de son ordre magnétique. Les approches DFT+U sont
-
? constitue un défi majeur en raison du caractère fortement corrélé des électrons 5f, de l'importance des effets relativistes et de la complexité de son ordre magnétique. Les approches DFT+U sont
-
will work closely with the Principal Investigator (PI) on molecular dynamics (MD) or density functional theory (DFT) computations for materials simulation related to battery systems. The candidate may
-
functional theory (DFT) are crucial computational tools to predict materials properties at the quantum level. In addition, electronic structure methods that go beyond the accuracy of DFT such as Quantum Monte
-
/DFT studies of electrocatalytic reactions, catalyst surfaces and interfaces, reaction mechanisms, activity and selectivity develop reproducible atomistic simulation and high-throughput workflows
-
We are seeking an enthusiastic new colleague as a Postdoctoral Research Associate in Computational Materials Chemistry, with a strong background in first-principles (DFT) calculations, computational
-
-principles electronic structure calculations (e.g. DFT and post-DFT methods) for generating datasets to train AI models leveraging DOE’s HPC platforms Develop new methodologies that can describe both
-
related field. Strong computational chemistry background in atomistic simulations, electronic-structure theory, DFT, structure-property relationships, and interpretation of simulation results. Hands-on