| 公開日期 | 標題 | 作者 | 來源出版物 | scopus | WOS | 全文 |
1 | 2023 | TAO-DFT with the Polarizable Continuum Model | Seenithurai, Sonai; JENG-DA CHAI | Nanomaterials (Basel, Switzerland) | 3 | 0 | |
2 | 2022 | Electronic Properties of Hexagonal Graphene Quantum Rings from TAO-DFT | Chen, Chi-Chun; JENG-DA CHAI | Nanomaterials (Basel, Switzerland) | 2 | 2 | |
3 | 2022 | TAO-DFT fictitious temperature made simple | Chen, Bo-Jyun; JENG-DA CHAI | RSC advances | 7 | 7 | |
4 | 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 | |
5 | 2021 | Strain engineering of electronic structure, phonon, and thermoelectric properties of p-type half-Heusler semiconductor | Khandy S.A., Chai J.-D.; JENG-DA CHAI | Journal of Alloys and Compounds | 39 | 39 | |
6 | 2021 | Origin of pseudo gap and thermoelectric signatures of semimetallic Ru2TaGa: Structural stability from phonon dynamics, mechanical, and thermodynamic predictions | Khandy S.A., Chai J.-D.; JENG-DA CHAI | Journal of Physics and Chemistry of Solids | 21 | 21 | |
7 | 2021 | Understanding the stability concerns and electronic structure of CsYbX3 (X=Cl,Br) halidoperovskites for optoelectronic applications | Khandy S.A., Vaid S.G., Islam I., Hafiz A.K., Chai J.-D.; JENG-DA CHAI | Journal of Alloys and Compounds | 13 | 12 | |
8 | 2021 | Electronic properties of carbon nanobelts predicted by thermally-assisted-occupation dft | Seenithurai S; Chai J.-D.; JENG-DA CHAI | Nanomaterials | 10 | 10 | |
9 | 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 | |
10 | 2021 | Growth and characterization of crystalline BaSnO3 perovskite nanostructures and the influence of heavy Mn doping on its properties | Islam I., Khandy S.A., Zaman M.B., Hafiz A.K., Siddiqui A.M., Chai J.-D.; JENG-DA CHAI | Journal of Alloys and Compounds | 16 | 13 | |
11 | 2020 | Excitation Energies from Thermally Assisted-Occupation Density Functional Theory: Theory and Computational Implementation | Yeh, Shu-Hao ; Manjanath, A.; YUAN-CHUNG CHENG ; JENG-DA CHAI ; Hsu, Chao-Ping | | 8 | 7 | |
12 | 2020 | TAO-DFT-Based Ab Initio Molecular Dynamics | Li S., Chai J.-D.; JENG-DA CHAI | Frontiers in Chemistry | 7 | 6 | |
13 | 2020 | Robust stability, half-metallic ferrimagnetism and thermoelectric properties of new quaternary Heusler material: A first principles approach | Ahmad Khandy S., Chai J.-D.; JENG-DA CHAI | Journal of Magnetism and Magnetic Materials | 40 | 50 | |
14 | 2020 | Combining density-based dynamical correlation with a reduced-density-matrix strong-correlation description | Van Meer R., Gritsenko O., Chai J.-D.; JENG-DA CHAI | Physical Review A | 4 | 4 | |
15 | 2020 | Thermoelectric properties, phonon, and mechanical stability of new half-metallic quaternary Heusler alloys: FeRhCrZ (Z=Si and Ge) | Khandy, Shakeel Ahmad; Chai, Jeng-Da; JENG-DA CHAI | JOURNAL OF APPLIED PHYSICS | 81 | 83 | |
16 | 2020 | Approximate density matrix functionals applied to hetero-atomic bond dissociation | van Meer R., Chai J.-D.; JENG-DA CHAI | European Physical Journal B | 2 | 2 | |
17 | 2020 | TAO-DFT investigation of electronic properties of linear and cyclic carbon chains | Seenithurai S., Chai J.-D.; JENG-DA CHAI | Scientific Reports | 22 | 23 | |
18 | 2020 | TAO-DFT study on the electronic properties of diamond-shaped graphene nanoflakes | Huang H.-J., Seenithurai S., Chai J.-D.; JENG-DA CHAI | Nanomaterials | 12 | 10 | |
19 | 2019 | Local Density Approximation for the Short-Range Exchange Free Energy Functional | Xuan, F.; Chai, J.-D.; JENG-DA CHAI | ACS Omega | 13 | 11 | |
20 | 2019 | Novel half-metallic L21 structured full-Heusler compound for promising spintronic applications: A DFT-based computer simulation | Khandy S.A., Chai J.-D.; JENG-DA CHAI | Journal of Magnetism and Magnetic Materials | 41 | 39 | |
21 | 2019 | Electronic Properties of Triangle-Shaped Graphene Nanoflakes from TAO-DFT | Deng Q., Chai J.-D.; JENG-DA CHAI | ACS Omega | 16 | 16 | |
22 | 2019 | Electronic Properties of Linear and Cyclic Boron Nanoribbons from Thermally-Assisted-Occupation Density Functional Theory | Seenithurai S., Chai J.-D.; JENG-DA CHAI | Scientific Reports | 10 | 10 | |
23 | 2019 | Electronic Properties of M?bius Cyclacenes Studied by Thermally-Assisted-Occupation Density Functional Theory | Chung, J.-H.; JENG-DA CHAI | Scientific Reports | 21 | 18 | |
24 | 2018 | Electronic properties of the coronene series from thermally-assisted-occupation density functional theory | Yeh, C.-N.; Wu, C.; Su, H.; JENG-DA CHAI | RSC Advances | 19 | 19 | |
25 | 2018 | Impact of non-empirically tuning the range-separation parameter of long-range corrected hybrid functionals on ionization potentials, electron affinities, and fundamental gaps | Vikramaditya, T.; Chai, J.-D.; JENG-DA CHAI ; SHIANG-TAI LIN | Journal of Computational Chemistry | 10 | 10 | |
26 | 2018 | Electronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFT | Seenithurai, S.; Chai, J.-D.; JENG-DA CHAI | Scientific Reports | 28 | 27 | |
27 | 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 | |
28 | 2017 | Effect of Li Termination on the Electronic and Hydrogen Storage Properties of Linear Carbon Chains: A TAO-DFT Study | JENG-DA CHAI | Scientific Reports | 25 | 24 | |
29 | 2017 | 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 | Rsc Advances | 28 | 30 | |
30 | 2016 | Short- and long-range corrected hybrid density functionals with the D3 dispersion corrections | Wang, Chih-Wei; Hui, Kerwin; Chai, Jeng-Da; JENG-DA CHAI | Journal of Chemical Physics | 27 | 24 | |
31 | 2016 | Electronic Properties of Cyclacenes from TAO-DFT | JENG-DA CHAI | Scientific Reports | 45 | 42 | |
32 | 2016 | 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; JENG-DA CHAI | Scientific Reports | 57 | 64 | |
33 | 2016 | SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters | Hui, Kerwin; Chai, Jeng-Da; JENG-DA CHAI | Journal of Chemical Physics | 119 | 116 | |
34 | 2016 | Electronic and Optical Properties of the Narrowest Armchair Graphene Nanoribbons Studied by Density Functional Methods | JENG-DA CHAI | Australian Journal of Chemistry | 10 | 10 | |
35 | 2016 | Assessment of the LFAs-PBE exchange-correlation potential for high-order harmonic generation of aligned H-2(+) molecules | JENG-DA CHAI | Rsc Advances | 2 | 2 | |
36 | 2016 | The van der Waals interactions in rare-gas dimers: the role of interparticle interactions | Chen, Yu-Ting; Hui, Kerwin; Chai, Jeng-Da; JENG-DA CHAI | Physical Chemistry Chemical Physics | 7 | 7 | |
37 | 2016 | Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT Study | JENG-DA CHAI | Scientific Reports | 41 | 39 | |
38 | 2015 | Assessment of density functional methods for exciton binding energies and related optoelectronic properties | JENG-DA CHAI ; Lin S.-T. | Rsc Advances | 46 | 39 | |
39 | 2015 | Electronic Properties of Zigzag Graphene Nanoribbons Studied by TAO-DFT | JENG-DA CHAI | Journal of Chemical Theory and Computation | 69 | 64 | |
40 | 2015 | Advances in molecular quantum chemistry contained in the Q-Chem 4 program package | JENG-DA CHAI | Molecular Physics | 2368 | 2337 | |
41 | 2014 | Assessment of Dispersion-Improved Exchange-Correlation Functionals for the Simulation of CO2 Binding by Alcoholamines | JENG-DA CHAI | International Journal of Quantum Chemistry | 13 | 12 | |
42 | 2014 | Thermally-assisted-occupation density functional theory with generalized-gradient approximations | Chai, Jeng-Da; JENG-DA CHAI | Journal of Chemical Physics | 59 | 60 | |
43 | 2014 | Assessment of asymptotically corrected model potentials for charge-transfer-like excitations in oligoacenes | JENG-DA CHAI | Physical Chemistry Chemical Physics | 7 | 7 | |
44 | 2013 | Impact of Metal and Anion Substitutions on the Hydrogen Storage Properties of M-BTT Metal-Organic Frameworks | JENG-DA CHAI | Journal of the American Chemical Society | 127 | 121 | |
45 | 2013 | Asymptotic correction schemes for semilocal exchange-correlation functionals | JENG-DA CHAI | Physical Review a | 10 | 10 | |
46 | 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 | |
47 | 2013 | Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections | Lin, You-Sheng; Li, Guan-De; Mao, Shan-Ping; Chai, Jeng-Da; JENG-DA CHAI | Journal of Chemical Theory and Computation | 470 | 475 | |
48 | 2013 | Assessment of density functional methods with correct asymptotic behavior | JENG-DA CHAI | Physical Chemistry Chemical Physics | 47 | 48 | |
49 | 2012 | Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functional | Chai, Jeng-Da; Mao, Shan-Ping; JENG-DA CHAI | Chemical Physics Letters | 110 | 104 | |
50 | 2012 | Assessment of density functional approximations for the hemibonded structure of the water dimer radical cation | JENG-DA CHAI | Physical Chemistry Chemical Physics | 42 | 41 | |
51 | 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 | |
52 | 2012 | Density functional theory with fractional orbital occupations | Chai, Jeng-Da; JENG-DA CHAI | Journal of Chemical Physics | 118 | 114 | |
53 | 2012 | 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 | Journal of Chemical Physics | 100 | 96 | |
54 | 2009 | The exchange energy of a uniform electron gas experiencing a new, flexible range separation | Parkhill, JA; Chai, JD; Dutoi, AD; Head-Gordon, M; JENG-DA CHAI | Chemical Physics Letters | 9 | 9 | |
55 | 2009 | Long-range corrected double-hybrid density functionals | JENG-DA CHAI ; Head-Gordon, M | Journal of Chemical Physics | 307 | 299 | |
56 | 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 | |
57 | 2008 | 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 | Journal of Physical Chemistry a | 117 | 119 | |
58 | 2008 | Optimal operators for Hartree-Fock exchange from long-range corrected hybrid density functionals | JENG-DA CHAI | Chemical Physics Letters | 68 | 64 | |
59 | 2008 | Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections | Chai, JD; Head-Gordon, M; JENG-DA CHAI | Physical Chemistry Chemical Physics | 9452 | 9626 | |
60 | 2008 | Systematic optimization of long-range corrected hybrid density functionals | JENG-DA CHAI ; Head-Gordon, Martin | Journal of Chemical Physics | 2816 | 2809 | |
61 | 2007 | Orbital-free density functional theory: Kinetic potentials and ab initio local pseudopotentials | JENG-DA CHAI | Physical Review B | 35 | 32 | |
62 | 2004 | Modified statistical treatment of kinetic energy in the Thomas-Fermi model | JENG-DA CHAI | Journal of Physical Chemistry B | 30 | 25 | |
63 | 2003 | Dynamic structure factor of liquid and amorphous Ge from ab initio simulations | JENG-DA CHAI | Physical Review B | 5 | 39 | |
64 | 2001 | Simple model for the variation of superfluid density with Zn concentration in YBa2Cu3O7-delta | Chai, JD; Barabash, SV; Stroud, D; JENG-DA CHAI | Physica C-Superconductivity and Its Applications | | | |
65 | 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> | Chai, J.-D.; Barabash, S.V.; Stroud, D.; JENG-DA CHAI | Physica C: Superconductivity and its Applications | 4 | 4 | |