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第 1 到 65 筆結果，共 65 筆。

	公開日期	標題	作者	來源出版物	scopus	WOS
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	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
14	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
15	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
16	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
17	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
18	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
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	Assessment of asymptotically corrected model potentials for charge-transfer-like excitations in oligoacenes	JENG-DA CHAI	Physical Chemistry Chemical Physics	7	7
43	2014	Thermally-assisted-occupation density functional theory with generalized-gradient approximations	JENG-DA CHAI	Journal of Chemical Physics		60
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	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
53	2012	Density functional theory with fractional orbital occupations	JENG-DA CHAI	Journal of Chemical Physics
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

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