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Showing results 1 to 20 of 66
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Issue Date
Title
Author(s)
Source
scopus
WOS
Fulltext/Archive link
2015
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
JENG-DA CHAI
Molecular Physics
2368
2337
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
2014
Assessment of asymptotically corrected model potentials for charge-transfer-like excitations in oligoacenes
JENG-DA CHAI
Physical Chemistry Chemical Physics
7
7
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
2015
Assessment of density functional methods for exciton binding energies and related optoelectronic properties
JENG-DA CHAI
; Lin S.-T.
Rsc Advances
46
39
2013
Assessment of density functional methods with correct asymptotic behavior
JENG-DA CHAI
Physical Chemistry Chemical Physics
47
48
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
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
2013
Asymptotic correction schemes for semilocal exchange-correlation functionals
JENG-DA CHAI
Physical Review a
10
10
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
2012
Density functional theory with fractional orbital occupations
JENG-DA CHAI
Journal of Chemical Physics
2003
Dynamic structure factor of liquid and amorphous Ge from ab initio simulations
JENG-DA CHAI
Physical Review B
5
39
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
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
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
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
2021
Electronic properties of carbon nanobelts predicted by thermally-assisted-occupation dft
Seenithurai S; Chai J.-D.; JENG-DA CHAI
Nanomaterials
10
10
2016
Electronic Properties of Cyclacenes from TAO-DFT
JENG-DA CHAI
Scientific Reports
45
42
2022
Electronic Properties of Hexagonal Graphene Quantum Rings from TAO-DFT
Chen, Chi-Chun; JENG-DA CHAI
Nanomaterials (Basel, Switzerland)
2
2
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