Sort by
Refine Your Search
-
Listed
-
Country
-
Employer
- CNRS
- VIN UNIVERSITY
- University of North Carolina at Chapel Hill
- Uppsala universitet
- City University of Hong Kong
- Czech Technical University in Prague
- ETH Zürich
- Hanyang University
- Helmholtz-Zentrum Dresden-Rossendorf - HZDR - Helmholtz Association
- Heriot Watt University
- IMT Mines Albi
- IT4Innovations National Supercomputing Center, VSB - Technical University of Ostrava
- Illinois Institute of Technology
- Institut Català de Nanociència i Nanotecnologia
- Nature Careers
- Princeton University
- Technical University of Denmark
- The Cyprus Institute
- Universitat de Barcelona
- University of California, Merced
- University of Jyväskylä
- University of Luxembourg
- University of Nevada, Reno
- University of Southern Denmark
- Université de Bordeaux / University of Bordeaux
- Villanova University
- Wroclaw University of Science and Technology
- 17 more »
- « less
-
Field
-
of materials under pressure, with a view to identifying and formalizing rules and concepts; - Applying the DFT/MLIP “Crystal Structure Prediction CSP” methodology to various issues addressed by the research
-
approaches based on density functional theory (DFT) have been introduced in recent years. A new research theme, "organometallic structures (MOFs)," has been introduced more recently, proposing the use
-
. In this project, we aim to develop digital tools combining density functional theory (DFT) and machine learning (ML) to accelerate the in-silico design of solid catalysts for the DA process. - Perform
-
Helmholtz-Zentrum Dresden-Rossendorf - HZDR - Helmholtz Association | Gorlitz, Sachsen | Germany | about 4 hours ago
functional theory (DFT), including the development and analysis of modern functionals # Solid background in electronic structure theory and quantum chemical methods # Extensive and specialized experience with
-
IT4Innovations National Supercomputing Center, VSB - Technical University of Ostrava | Czech | 8 days ago
environments, · data manipulation and scripting (Python, Perl, etc.), · programming skills (Fortran, C, C++), · experience with DFT calculations and classical molecular dynamics. We offer: · work in a promising
-
numerical calculations (DFT...) to achieve the objectives of the project. Develop adequat numerical methods necessary to reach these goals. Study of the Pt/Co/HfO2 interface: - Calculate the thermodynamical
-
, electronic properties, and spectroscopic response. A major component of the project will focus on coupling DFT calculations with machine learning models to accelerate spectral prediction, identify robust
-
. Chemistry A European J2022, 28 (20). https://doi.org/10.1002/chem.202104302 . Cortijo M, Valentín-Pérez Á, Rosa P, Daugey N, Buffeteau T, Hillard EA. Resolution, structures, and vibrational circular dichroism
-
metal dichaocogenides (TMDs) model the phononic bands of the host material with e.g. density functional theory (DFT) calculate the effect of a strain field on the electronic bands and the phonon modes
-
combine density functional theory (DFT), molecular simulations, and machine-learning force field (ML-FF) development to uncover the factors controlling NHC–surface interactions and to model realistic