299 citations
- Qatar FoundationQA20 papers
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Showing physics.chem-phShow all
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physics.chem-ph2020★ 4 cited
Photoinduced Vibrations Drive Ultrafast Structural Distortion in Lead Halide Perovskite
Hong-Guang Duan, Vandana Tiwari, Ajay Jha +9
Organic-inorganic perovskites have shown great promise towards their application in optoelectronics. The success of this class of material is dictated by the complex interplay betw…
physics.chem-ph2017★ 15 cited
Mapping the Free Energy of Lithium Solvation in the Protic Ionic Liquid Ethylammonuim Nitrate: A Metadynamics Study
Ali Kachmar, Marcelo Carignano, Teodoro Laino +2
Understanding lithium solvation and transport in ionic liquids is important due to their possible application in electrochemical devices. Using first-principles simulations aided b…
physics.chem-ph2017★ 14 cited
Kinetic Energy Density Functionals by Axiomatic Approach
Sabre Kais, Fahhad H Alharbi
An axiomatic approach is herein used to determine the physically acceptable forms for general -dimensional kinetic energy density functionals (KEDF). The resulted expansion capt…