公開日期 | 標題 | 作者 | 來源出版物 | scopus | WOS | 全文 |
2019 | Novel half-metallic L21 structured full-Heusler compound for promising spintronic applications: A DFT-based computer simulation | Shakeel Ahmad Khandy; JENG-DA CHAI | Journal of Magnetism and Magnetic Materials | | | |
2008 | Optimal operators for Hartree-Fock exchange from long-range corrected hybrid density functionals | JENG-DA CHAI | Chemical Physics Letters | 68 | 64 | |
2007 | Orbital-free density functional theory: Kinetic potentials and ab initio local pseudopotentials | JENG-DA CHAI | Physical Review B | 35 | 32 | |
2009 | Orbital-free density functional theory: Linear scaling methods for kinetic potentials, and applications to solid Al and Si | JENG-DA CHAI | Chemical Physics Letters | 13 | 15 | |
2021 | Origin of pseudo gap and thermoelectric signatures of semimetallic Ru2TaGa: Structural stability from phonon dynamics, mechanical, and thermodynamic predictions | Shakeel Ahmad Khandy; JENG-DA CHAI | Journal of Physics and Chemistry of Solids | | | |
2013 | Restoration of the Derivative Discontinuity in Kohn-Sham Density Functional Theory: An Efficient Scheme for Energy Gap Correction | JENG-DA CHAI ; Chen, Po-Ta | Physical Review Letters | 45 | 45 | |
2020 | Robust stability, half-metallic ferrimagnetism and thermoelectric properties of new quaternary Heusler material: A first principles approach | Ahmad Khandy S.; JENG-DA CHAI | Journal of Magnetism and Magnetic Materials | | | |
2017 | Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes | JENG-DA CHAI | The Journal of Chemical Physics | 34 | 34 | |
2016 | Role of Kekule and Non-Kekule Structures in the Radical Character of Alternant Polycyclic Aromatic Hydrocarbons: A TAO-DFT Study | Yeh, Chia-Nan; JENG-DA CHAI | Scientific Reports | | | |
2016 | SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters | Hui, Kerwin; JENG-DA CHAI | Journal of Chemical Physics | | | |
2012 | Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functional | JENG-DA CHAI ; Mao, Shan-Ping | Chemical Physics Letters | | | |
2017 | Self-consistent determination of the fictitious temperature in thermally-assisted-occupation density functional theory | Lin, Chih-Ying; Hui, Kerwin; Chung, Jui-Hui; JENG-DA CHAI | Rsc Advances | | | |
2008 | Semiempirical double-hybrid density functional with improved description of long-range correlation | Benighaus, T; DiStasio, RA; Lochan, RC; JENG-DA CHAI ; Head-Gordon, M | Journal of Physical Chemistry a | | 119 | |
2016 | Short- and long-range corrected hybrid density functionals with the D3 dispersion corrections | Wang, Chih-Wei; Hui, Kerwin; JENG-DA CHAI | Journal of Chemical Physics | | 24 | |
2012 | Significant role of the DNA backbone in mediating the transition origin of electronic excitations of B-DNA - Implication from long range corrected TDDFT and quantified NTO analysis | Li, J. H.; Chai, J. D.; Guo, G. Y.; GUANG-YU GUO ; JENG-DA CHAI | Physical Chemistry Chemical Physics | 7 | 6 | |
2001 | Simple model for the variation of superfluid density with Zn concentration in YBa2Cu3O7-delta | JENG-DA CHAI ; Barabash, SV; Stroud, D | Physica C-Superconductivity and Its Applications | | | |
2001 | Simple model for the variation of superfluid density with Zn concentration in YBa<inf>2</inf>Cu<inf>3</inf>O<inf>7-δ</inf> | JENG-DA CHAI ; Barabash, S.V.; Stroud, D. | Physica C: Superconductivity and its Applications | | | |
2021 | Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package | YI-PEI LI ; JENG-DA CHAI | Journal of Chemical Physics | 502 | 404 | |
2021 | Strain engineering of electronic structure, phonon, and thermoelectric properties of p-type half-Heusler semiconductor | Shakeel Ahmad Khandy; JENG-DA CHAI | Journal of Alloys and Compounds | | | |
2021 | Synthesis, characterization, antimicrobial, BSA binding, DFT calculation, molecular docking and cytotoxicity of Ni(II) complexes with Schiff base ligands | Rani J.J., Jayaseeli A.M.I., Rajagopal S., Seenithurai S., Chai J.-D., Raja J.D., Rajasekaran R.; JENG-DA CHAI | Journal of Molecular Liquids | 18 | 17 | |