| 臺大學術典藏 |
2022-05-21T23:36:19Z |
TAO-DFT fictitious temperature made simple
|
Chen, Bo Jyun; JENG-DA CHAI |
| 臺大學術典藏 |
2022-04-25T06:29:53Z |
Electronic properties of carbon nanobelts predicted by thermally-assisted-occupation dft
|
Seenithurai S;Chai J.-D.; Seenithurai S; Chai J.-D.; JENG-DA CHAI |
| 臺大學術典藏 |
2021-09-21T23:19:57Z |
Electronic properties of carbon nanobelts predicted by thermally-assisted-occupation dft
|
Seenithurai, Sonai; JENG-DA CHAI |
| 臺大學術典藏 |
2021-04-21T23:30:16Z |
Origin of pseudo gap and thermoelectric signatures of semimetallic Ru2TaGa: Structural stability from phonon dynamics, mechanical, and thermodynamic predictions
|
Khandy, Shakeel Ahmad; JENG-DA CHAI |
| 臺大學術典藏 |
2021-03-03T05:34:08Z |
Growth and characterization of crystalline BaSnO3 perovskite nanostructures and the influence of heavy Mn doping on its properties
|
Islam, Ishtihadah; Khandy, Shakeel Ahmad; Zaman, M. Burhanuz; Hafiz, Aurangzeb K.; Siddiqui, Azher M.; JENG-DA CHAI |
| 臺大學術典藏 |
2021-03-03T05:34:08Z |
Synthesis, characterization, antimicrobial, BSA binding, DFT calculation, molecular docking and cytotoxicity of Ni(II) complexes with Schiff base ligands
|
Rani, J. Jeevitha; Jayaseeli, A. Mary Imelda; Rajagopal, S.; Seenithurai, S.; JENG-DA CHAI; Raja, J. Dhaveethu; Rajasekaran, R. |
| 臺大學術典藏 |
2021-01-27T07:50:03Z |
Excitation energies from thermally assisted-occupation density functional theory: Theory and computational implementation
|
Yeh, S.-H.;Manjanath, A.;Cheng, Y.-C.;Chai, J.-D.;Hsu, C.-P.; Yeh, S.-H.; Manjanath, A.; Cheng, Y.-C.; Chai, J.-D.; Hsu, C.-P.; YUAN-CHUNG CHENG; JENG-DA CHAI |
| 臺大學術典藏 |
2019-12-20T01:18:45Z |
Electronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFT
|
Seenithurai, S.;Chai, J.-D.; Seenithurai, S.; Chai, J.-D.; JENG-DA CHAI |
| 臺大學術典藏 |
2019-12-20T01:18:45Z |
Electronic properties of the coronene series from thermally-assisted-occupation density functional theory
|
Yeh, C.-N.;Wu, C.;Su, H.;Chai, J.-D.; Yeh, C.-N.; Wu, C.; Su, H.; Chai, J.-D.; JENG-DA CHAI |
| 臺大學術典藏 |
2019-12-20T01:18:45Z |
Simple model for the variation of superfluid density with Zn concentration in YBa2Cu3O7-δ
|
Chai, J.-D.;Barabash, S.V.;Stroud, D.; Chai, J.-D.; Barabash, S.V.; Stroud, D.; JENG-DA CHAI |
| 臺大學術典藏 |
2019-09-09T00:39:53Z |
Electronic Properties of Möbius Cyclacenes Studied by Thermally-Assisted-Occupation Density Functional Theory
|
JENG-DA CHAI;Chung, Jui Hui; Chung, Jui Hui; JENG-DA CHAI |
| 臺大學術典藏 |
2019-09-09T00:39:53Z |
Local Density Approximation for the Short-Range Exchange Free Energy Functional
|
Su, Haibin;Xuan, Fengyuan;JENG-DA CHAI; JENG-DA CHAI; Xuan, Fengyuan; Su, Haibin |
| 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 |
2018-09-10T18:00:51Z |
Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes
|
JENG-DA CHAI; JENG-DA CHAI; 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 |
2018-09-10T07:26:14Z |
The exchange energy of a uniform electron gas experiencing a new, flexible range separation
|
Parkhill, JA;Chai, JD;Dutoi, AD;Head-Gordon, M; Parkhill, JA; Chai, JD; Dutoi, AD; Head-Gordon, M; JENG-DA CHAI |
| 臺大學術典藏 |
2018-09-10T07:26:14Z |
Long-range corrected double-hybrid density functionals
|
Chai, JD; Head-Gordon, M; 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 |
| 臺大學術典藏 |
2018-09-10T06:54:12Z |
Semiempirical double-hybrid density functional with improved description of long-range correlation
|
Benighaus, T; DiStasio, RA; Lochan, RC; Chai, JD; Head-Gordon, M; JENG-DA CHAI |
| 臺大學術典藏 |
2018-09-10T06:54:12Z |
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
|
Chai, JD; Head-Gordon, M; JENG-DA CHAI |
| 臺大學術典藏 |
2018-09-10T03:43:32Z |
Simple model for the variation of superfluid density with Zn concentration in YBa2Cu3O7-delta
|
Chai, JD;Barabash, SV;Stroud, D; Chai, JD; Barabash, SV; Stroud, D; JENG-DA CHAI |
| 國立臺灣大學 |
2013-01 |
Impact of Metal and Anion Substitutions on the Hydrogen Storage Properties of M-BTT Metal–Organic Frameworks
|
Kenji Sumida; David Stuck; Lorenzo Mino; Jeng-Da Chai; Eric D. Bloch; Olena Zavorotynska; Leslie J. Murray; Mircea Dinca; Sachin Chavan; Silvia Bordiga; Martin Head-Gordon; Jeffrey R. Long |
