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Jeng-Da Chai (蔡政達)
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Year
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
JD Chai, M Head-Gordon
Physical Chemistry Chemical Physics 10 (44), 6615-6620, 2008
121332008
Systematic optimization of long-range corrected hybrid density functionals
JD Chai, M Head-Gordon
The Journal of Chemical Physics 128 (8), 084106, 2008
35652008
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
30102015
Long-range corrected hybrid density functionals with improved dispersion corrections
YS Lin, GD Li, SP Mao, JD Chai
Journal of Chemical Theory and Computation 9 (1), 263-272, 2013
6382013
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 2021
6322021
Long-range corrected double-hybrid density functionals
JD Chai, M Head-Gordon
The Journal of Chemical Physics 131 (17), 174105, 2009
3882009
SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters
K Hui, JD Chai
The Journal of Chemical Physics 144 (4), 044114, 2016
1632016
Density functional theory with fractional orbital occupations
JD Chai
The Journal of Chemical Physics 136 (15), 154104, 2012
1622012
Impact of metal and anion substitutions on the hydrogen storage properties of M-BTT metal–organic frameworks
K Sumida, D Stück, L Mino, JD Chai, ED Bloch, O Zavorotynska, ...
Journal of the American Chemical Society 135 (3), 1083-1091, 2013
1572013
Semiempirical double-hybrid density functional with improved description of long-range correlation
T Benighaus, RA DiStasio, RC Lochan, JD Chai, M Head-Gordon
The Journal of Physical Chemistry A 112 (12), 2702-2712, 2008
1532008
Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functional
JD Chai, SP Mao
Chemical Physics Letters 538, 121-125, 2012
1372012
Long-range corrected hybrid meta-generalized-gradient approximations with dispersion corrections
YS Lin, CW Tsai, GD Li, JD Chai
The Journal of Chemical Physics 136 (15), 154109, 2012
1202012
Thermoelectric properties, phonon, and mechanical stability of new half-metallic quaternary Heusler alloys: FeRhCrZ (Z= Si and Ge)
SA Khandy, JD Chai
Journal of Applied Physics 127 (16), 2020
982020
Electronic Properties of Zigzag Graphene Nanoribbons Studied by TAO-DFT
CS Wu, JD Chai
Journal of Chemical Theory and Computation 11 (5), 2003-2011, 2015
962015
Thermally-assisted-occupation density functional theory with generalized-gradient approximations
JD Chai
The Journal of Chemical Physics 140 (18), 18A521, 2014
812014
Optimal operators for Hartree–Fock exchange from long-range corrected hybrid density functionals
JD Chai, M Head-Gordon
Chemical Physics Letters 467 (1-3), 176-178, 2008
772008
Role of Kekulé and Non-Kekulé Structures in the Radical Character of Alternant Polycyclic Aromatic Hydrocarbons: A TAO-DFT Study
CN Yeh, JD Chai
Scientific Reports 6, 30562, 2016
762016
Electronic Properties of Cyclacenes from TAO-DFT
CS Wu, PY Lee, JD Chai
Scientific Reports 6, 37249, 2016
622016
Assessment of density functional methods for exciton binding energies and related optoelectronic properties
JC Lee, JD Chai, ST Lin
RSC Advances 5 (123), 101370-101376, 2015
602015
Strain engineering of electronic structure, phonon, and thermoelectric properties of p-type half-Heusler semiconductor
SA Khandy, JD Chai
Journal of Alloys and Compounds 850, 156615, 2021
592021
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Articles 1–20