| 臺大學術典藏 |
2021-05-30T18:47:44Z |
Excitation Energies from Thermally Assisted-Occupation Density Functional Theory: Theory and Computational Implementation
|
Yeh, Shu-Hao; Manjanath, Aaditya; Cheng, Yuan-Chung; Chai, Jeng-Da; Hsu, Chao-Ping |
| 臺大學術典藏 |
2018-09-10T18:02:56Z |
Self-consistent determination of the fictitious temperature in thermally-assisted-occupation density functional theory
|
Lin, Chih-Ying; Hui, Kerwin; Chung, Jui-Hui; Chai, Jeng-Da; JENG-DA CHAI |
| 臺大學術典藏 |
2018-09-10T15:34:41Z |
Short- and long-range corrected hybrid density functionals with the D3 dispersion corrections
|
Wang, Chih-Wei;Hui, Kerwin;Chai, Jeng-Da; Wang, Chih-Wei; Hui, Kerwin; Chai, Jeng-Da; JENG-DA CHAI |
| 臺大學術典藏 |
2018-09-10T15:33:07Z |
Role of Kekule and Non-Kekule Structures in the Radical Character of Alternant Polycyclic Aromatic Hydrocarbons: A TAO-DFT Study
|
Yeh, Chia-Nan;Chai, Jeng-Da; Yeh, Chia-Nan; Chai, Jeng-Da; JENG-DA CHAI |
| 臺大學術典藏 |
2018-09-10T15:32:07Z |
SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters
|
Hui, Kerwin;Chai, Jeng-Da; Hui, Kerwin; Chai, Jeng-Da; JENG-DA CHAI |
| 臺大學術典藏 |
2018-09-10T15:32:07Z |
The van der Waals interactions in rare-gas dimers: the role of interparticle interactions
|
Chen, Yu-Ting;Hui, Kerwin;Chai, Jeng-Da; Chen, Yu-Ting; Hui, Kerwin; Chai, Jeng-Da; JENG-DA CHAI |
| 臺大學術典藏 |
2018-09-10T14:52:53Z |
Thermally-assisted-occupation density functional theory with generalized-gradient approximations
|
Chai, Jeng-Da; JENG-DA CHAI |
| 臺大學術典藏 |
2018-09-10T09:42:45Z |
Restoration of the Derivative Discontinuity in Kohn-Sham Density Functional Theory: An Efficient Scheme for Energy Gap Correction
|
Chai, Jeng-Da; Chen, Po-Ta; Chai, Jeng-Da; Chen, Po-Ta; JENG-DA CHAI |
| 臺大學術典藏 |
2018-09-10T09:42:45Z |
Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections
|
Lin, You-Sheng; Li, Guan-De; Mao, Shan-Ping; Chai, Jeng-Da; Lin, You-Sheng; Li, Guan-De; Mao, Shan-Ping; Chai, Jeng-Da; JENG-DA CHAI |
| 臺大學術典藏 |
2018-09-10T09:42:45Z |
Impact of Metal and Anion Substitutions on the Hydrogen Storage Properties of M-BTT Metal-Organic Frameworks
|
Stueck, David; Mino, Lorenzo; Chai, Jeng-Da; Bloch, Eric D.; Zavorotynska, Olena; Murray, Leslie J.; Dinca, Mircea; Chavan, Sachin; Bordiga, Silvia; Head-Gordon, Martin; Long, Jeffrey R.; JENG-DA CHAI |
| 臺大學術典藏 |
2018-09-10T09:16:45Z |
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, Jian-Hao; Chai, Jeng-Da; Guo, Guang-Yu; Hayashi, Michitoshi; GUANG-YU GUO; JENG-DA CHAI |
| 臺大學術典藏 |
2018-09-10T09:16:45Z |
Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functional
|
Chai, Jeng-Da; Mao, Shan-Ping; JENG-DA CHAI |
| 臺大學術典藏 |
2018-09-10T09:16:45Z |
Long-range corrected hybrid meta-generalized-gradient approximations with dispersion corrections
|
Lin, You-Sheng; Tsai, Chen-Wei; Li, Guan-De; Chai, Jeng-Da; JENG-DA CHAI |
| 臺大學術典藏 |
2018-09-10T09:16:45Z |
Density functional theory with fractional orbital occupations
|
Chai, Jeng-Da; JENG-DA CHAI |
| 臺大學術典藏 |
2018-09-10T08:33:56Z |
The quantified NTO analysis for the electronic excitations of molecular many-body systems
|
Li, Jian-Hao;Chai, Jeng-Da;Guo, Guang-Yu;Hayashi, Michitoshi; Li, Jian-Hao; Chai, Jeng-Da; Guo, Guang-Yu; Hayashi, Michitoshi; GUANG-YU GUO; JENG-DA CHAI |
| 臺大學術典藏 |
2018-09-10T06:54:12Z |
Systematic optimization of long-range corrected hybrid density functionals
|
Chai, Jeng-Da; Head-Gordon, Martin; JENG-DA CHAI |
| 國立臺灣大學 |
2018-05-23T07:04:00Z |
Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT Study
|
Seenithurai, Sonai;Chai, Jeng-Da |
| 國立臺灣大學 |
2017-10 |
Self-Consistent Determination of the Fictitious Temperature in Thermally-Assisted-Occupation Density Functional Theory
|
Lin, Chih-Ying; Hui, Kerwin; Chung, Jui-Hui; Chai, Jeng-Da |
| 國立臺灣大學 |
2017-07 |
Effect of Li Termination on the Electronic and Hydrogen Storage Properties of Linear Carbon Chains: A TAO-DFT Study
|
Seenithurai, Sonai; Chai, Jeng-Da |
| 國立臺灣大學 |
2017-01 |
Role of Exact Exchange in Thermally-Assisted-Occupation Density Functional Theory: A Proposal of New Hybrid Schemes
|
Chai, Jeng-Da |
| 國立臺灣大學 |
2015-05 |
Electronic Properties of Zigzag Graphene Nanoribbons Studied by TAO-DFT
|
Wu, Chun-Shian; Chai, Jeng-Da |
| 國立臺灣大學 |
2014-03 |
Thermally-assisted-occupation density functional theory with generalized-gradient approximations
|
Chai, Jeng-Da |
| 國立臺灣大學 |
2013-05 |
Asymptotic correction schemes for semilocal exchange-correlation functionals
|
Pan, Chi-Ruei; Fang, Po-Tung; Chai, Jeng-Da |
| 國立臺灣大學 |
2013-03 |
Assessment of density functional methods with correct asymptotic behavior
|
Tsai, Chen-Wei; Su, Yu-Chuan; Li, Guan-De; Chai, Jeng-Da |
| 國立臺灣大學 |
2013-01 |
Restoration of the derivative discontinuity in Kohn-Sham density functional theory: An efficient scheme for energy gap correction
|
Chai, Jeng-Da; Chen, Po-Ta |
