Publications



Results 1-64 of 64 (Search time: 0.007 seconds).

Issue DateTitleAuthor(s)SourcescopusWOSFulltext/Archive link
12021Synthesis, characterization, antimicrobial, BSA binding, DFT calculation, molecular docking and cytotoxicity of Ni(II) complexes with Schiff base ligandsRani J.J., Jayaseeli A.M.I., Rajagopal S., Seenithurai S., Chai J.-D., Raja J.D., Rajasekaran R.; JENG-DA CHAI Journal of Molecular Liquids2
22021Understanding the stability concerns and electronic structure of CsYbX3 (X=Cl,Br) halidoperovskites for optoelectronic applicationsKhandy S.A., Vaid S.G., Islam I., Hafiz A.K., Chai J.-D.; JENG-DA CHAI Journal of Alloys and Compounds3
32021Origin of pseudo gap and thermoelectric signatures of semimetallic Ru2TaGa: Structural stability from phonon dynamics, mechanical, and thermodynamic predictionsKhandy S.A., Chai J.-D.; JENG-DA CHAI Journal of Physics and Chemistry of Solids6
42021Strain engineering of electronic structure, phonon, and thermoelectric properties of p-type half-Heusler semiconductorKhandy S.A., Chai J.-D.; JENG-DA CHAI Journal of Alloys and Compounds7
52021Growth and characterization of crystalline BaSnO3 perovskite nanostructures and the influence of heavy Mn doping on its propertiesIslam I., Khandy S.A., Zaman M.B., Hafiz A.K., Siddiqui A.M., Chai J.-D.; JENG-DA CHAI Journal of Alloys and Compounds4
62020Excitation Energies from Thermally Assisted-Occupation Density Functional Theory: Theory and Computational ImplementationYeh, Shu-Hao; Manjanath, Aaditya; Cheng, Yuan-Chung; Chai, Jeng-Da; Hsu, Chao-Ping 1
72020Excitation energies from thermally assisted-occupation density functional theory: Theory and computational implementationYeh, S.-H.; Manjanath, A.; Cheng, Y.-C.; Chai, J.-D.; Hsu, C.-P.; YUAN-CHUNG CHENG ; JENG-DA CHAI Journal of Chemical Physics21
82020Robust stability, half-metallic ferrimagnetism and thermoelectric properties of new quaternary Heusler material: A first principles approachAhmad Khandy S., Chai J.-D.; JENG-DA CHAI Journal of Magnetism and Magnetic Materials25
92020TAO-DFT study on the electronic properties of diamond-shaped graphene nanoflakesHuang H.-J., Seenithurai S., Chai J.-D.; JENG-DA CHAI Nanomaterials3
102020TAO-DFT investigation of electronic properties of linear and cyclic carbon chainsSeenithurai S., Chai J.-D.; JENG-DA CHAI Scientific Reports7
112020TAO-DFT-Based Ab Initio Molecular DynamicsLi S., Chai J.-D.; JENG-DA CHAI Frontiers in Chemistry2
122020Thermoelectric 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 PHYSICS35
132020Approximate density matrix functionals applied to hetero-atomic bond dissociationvan Meer R., Chai J.-D.; JENG-DA CHAI European Physical Journal B1
142020Combining density-based dynamical correlation with a reduced-density-matrix strong-correlation descriptionVan Meer R., Gritsenko O., Chai J.-D.; JENG-DA CHAI Physical Review A1
152019Local Density Approximation for the Short-Range Exchange Free Energy FunctionalXuan, F.; Chai, J.-D.; Su, H.; JENG-DA CHAI ACS Omega58
162019Electronic Properties of M?bius Cyclacenes Studied by Thermally-Assisted-Occupation Density Functional TheoryChung, J.-H.; Chai, J.-D.; JENG-DA CHAI Scientific Reports813
172019Novel half-metallic L21 structured full-Heusler compound for promising spintronic applications: A DFT-based computer simulationKhandy S.A., Chai J.-D.; JENG-DA CHAI Journal of Magnetism and Magnetic Materials28
182019Electronic Properties of Linear and Cyclic Boron Nanoribbons from Thermally-Assisted-Occupation Density Functional TheorySeenithurai S., Chai J.-D.; JENG-DA CHAI Scientific Reports6
192019Electronic Properties of M?bius Cyclacenes Studied by Thermally-Assisted-Occupation Density Functional TheoryChung J.-H., Chai J.-D.; JENG-DA CHAI Scientific Reports13
202019Electronic Properties of Triangle-Shaped Graphene Nanoflakes from TAO-DFTDeng Q., Chai J.-D.; JENG-DA CHAI ACS Omega6
212019Local Density Approximation for the Short-Range Exchange Free Energy FunctionalXuan F., Chai J.-D., Su H.; JENG-DA CHAI ACS Omega8
222018Electronic properties of the coronene series from thermally-assisted-occupation density functional theoryYeh, C.-N.; Wu, C.; Su, H.; Chai, J.-D.; JENG-DA CHAI RSC Advances713
232018Impact of non-empirically tuning the range-separation parameter of long-range corrected hybrid functionals on ionization potentials, electron affinities, and fundamental gapsVikramaditya, T.; Chai, J.-D.; Lin, S.-T.; JENG-DA CHAI Journal of Computational Chemistry38
242018Electronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFTSeenithurai, S.; Chai, J.-D.; JENG-DA CHAI Scientific Reports1822
252017Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemesJENG-DA CHAI; JENG-DA CHAI The Journal of Chemical Physics 1924
262017Effect of Li Termination on the Electronic and Hydrogen Storage Properties of Linear Carbon Chains: A TAO-DFT StudyJENG-DA CHAI Scientific Reports 1622
272017Self-consistent determination of the fictitious temperature in thermally-assisted-occupation density functional theoryLin, Chih-Ying; Hui, Kerwin; Chung, Jui-Hui; Chai, Jeng-Da; JENG-DA CHAI Rsc Advances 1523
282016Electronic and Optical Properties of the Narrowest Armchair Graphene Nanoribbons Studied by Density Functional MethodsJENG-DA CHAI Australian Journal of Chemistry 77
292016Role of Kekule and Non-Kekule Structures in the Radical Character of Alternant Polycyclic Aromatic Hydrocarbons: A TAO-DFT StudyYeh, Chia-Nan; Chai, Jeng-Da; JENG-DA CHAI Scientific Reports 2637
302016Assessment of the LFAs-PBE exchange-correlation potential for high-order harmonic generation of aligned H-2(+) moleculesJENG-DA CHAI Rsc Advances 12
312016Electronic Properties of Cyclacenes from TAO-DFTJENG-DA CHAI Scientific Reports 2531
322016Short- and long-range corrected hybrid density functionals with the D3 dispersion correctionsWang, Chih-Wei; Hui, Kerwin; Chai, Jeng-Da; JENG-DA CHAI Journal of Chemical Physics 1317
332016The van der Waals interactions in rare-gas dimers: the role of interparticle interactionsChen, Yu-Ting; Hui, Kerwin; Chai, Jeng-Da; JENG-DA CHAI Physical Chemistry Chemical Physics 45
342016Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT StudyJENG-DA CHAI Scientific Reports 2029
352016SCAN-based hybrid and double-hybrid density functionals from models without fitted parametersHui, Kerwin; Chai, Jeng-Da; JENG-DA CHAI Journal of Chemical Physics 5482
362015Electronic Properties of Zigzag Graphene Nanoribbons Studied by TAO-DFTJENG-DA CHAI Journal of Chemical Theory and Computation 4750
372015Advances in molecular quantum chemistry contained in the Q-Chem 4 program packageJENG-DA CHAI Molecular Physics 13711893
382015Assessment of density functional methods for exciton binding energies and related optoelectronic propertiesJENG-DA CHAI Rsc Advances 2827
392014Assessment of Dispersion-Improved Exchange-Correlation Functionals for the Simulation of CO2 Binding by AlcoholaminesJENG-DA CHAI International Journal of Quantum Chemistry 98
402014Assessment of asymptotically corrected model potentials for charge-transfer-like excitations in oligoacenesJENG-DA CHAI Physical Chemistry Chemical Physics 57
412014Thermally-assisted-occupation density functional theory with generalized-gradient approximationsChai, Jeng-Da; JENG-DA CHAI Journal of Chemical Physics 3645
422013Assessment of density functional methods with correct asymptotic behaviorJENG-DA CHAI Physical Chemistry Chemical Physics 4243
432013Impact of Metal and Anion Substitutions on the Hydrogen Storage Properties of M-BTT Metal-Organic FrameworksJENG-DA CHAI Journal of the American Chemical Society 108114
442013Asymptotic correction schemes for semilocal exchange-correlation functionalsJENG-DA CHAI Physical Review a 1010
452013Long-Range Corrected Hybrid Density Functionals with Improved Dispersion CorrectionsLin, You-Sheng; Li, Guan-De; Mao, Shan-Ping; Chai, Jeng-Da; JENG-DA CHAI Journal of Chemical Theory and Computation 187279
462013Restoration of the Derivative Discontinuity in Kohn-Sham Density Functional Theory: An Efficient Scheme for Energy Gap CorrectionChai, Jeng-Da; Chen, Po-Ta; JENG-DA CHAI Physical Review Letters 3642
472012Assessment of density functional approximations for the hemibonded structure of the water dimer radical cationJENG-DA CHAI Physical Chemistry Chemical Physics 3439
482012Long-range corrected hybrid meta-generalized-gradient approximations with dispersion correctionsLin, You-Sheng; Tsai, Chen-Wei; Li, Guan-De; Chai, Jeng-Da; JENG-DA CHAI Journal of Chemical Physics 7683
492012Density functional theory with fractional orbital occupationsChai, Jeng-Da; JENG-DA CHAI Journal of Chemical Physics 7288
502012Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functionalChai, Jeng-Da; Mao, Shan-Ping; JENG-DA CHAI Chemical Physics Letters 7482
512012Significant 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 analysisLi, Jian-Hao; Chai, Jeng-Da; Guo, Guang-Yu; Hayashi, Michitoshi; GUANG-YU GUO ; JENG-DA CHAI Physical Chemistry Chemical Physics 76
522011The quantified NTO analysis for the electronic excitations of molecular many-body systemsLi, Jian-Hao; Chai, Jeng-Da; Guo, Guang-Yu; Hayashi, Michitoshi; GUANG-YU GUO ; JENG-DA CHAI Chemical Physics Letters 99
532009Orbital-free density functional theory: Linear scaling methods for kinetic potentials, and applications to solid Al and SiJENG-DA CHAI Chemical Physics Letters 1013
542009Long-range corrected double-hybrid density functionalsChai, JD; Head-Gordon, M; JENG-DA CHAI Journal of Chemical Physics 214242
552009The exchange energy of a uniform electron gas experiencing a new, flexible range separationParkhill, JA; Chai, JD; Dutoi, AD; Head-Gordon, M; JENG-DA CHAI Chemical Physics Letters 99
562008Optimal operators for Hartree-Fock exchange from long-range corrected hybrid density functionalsJENG-DA CHAI Chemical Physics Letters 6059
572008Long-range corrected hybrid density functionals with damped atom-atom dispersion correctionsChai, JD; Head-Gordon, M; JENG-DA CHAI Physical Chemistry Chemical Physics 55396918
582008Systematic optimization of long-range corrected hybrid density functionalsChai, Jeng-Da; Head-Gordon, Martin; JENG-DA CHAI Journal of Chemical Physics 18442206
592008Semiempirical double-hybrid density functional with improved description of long-range correlationBenighaus, T; DiStasio, RA; Lochan, RC; Chai, JD; Head-Gordon, M; JENG-DA CHAI Journal of Physical Chemistry a 100109
602007Orbital-free density functional theory: Kinetic potentials and ab initio local pseudopotentialsJENG-DA CHAI Physical Review B 3131
612004Modified statistical treatment of kinetic energy in the Thomas-Fermi modelJENG-DA CHAI Journal of Physical Chemistry B 1720
622003Dynamic structure factor of liquid and amorphous Ge from ab initio simulationsJENG-DA CHAI Physical Review B 3437
632001Simple 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 Applications44
642001Simple model for the variation of superfluid density with Zn concentration in YBa2Cu3O7-deltaChai, JD; Barabash, SV; Stroud, D; JENG-DA CHAI Physica C-Superconductivity and Its Applications