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Web of Science
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[With a Landmark (10,800+ citations) paper. Total Citations: 20,200+]
(1) Yun-Hsi Lin and Jeng-Da Chai*, "Classical Chaos in a Driven One-Dimensional Quartic Anharmonic Oscillator", Computation 12, 246 (2024). [Times Cited: 0]
(2) Vidar Gudmundsson*, Vram Mughnetsyan, Hsi-Sheng Goan, Jeng-Da Chai, Nzar Rauf Abdullah, Chi-Shung Tang, Valeriu Moldoveanu, and Andrei Manolescu, "Tuning of Paramagnetic and Diamagnetic Cavity Photon Excitations in a Square Array of Quantum Dots in a Magnetic Field", Phys. Rev. B 110, 205301 (2024). [Times Cited: 0]
(3) Chi-Yu Chen and Jeng-Da Chai*, "Effect of Oriented External Electric Fields on the Electronic Properties of Linear Acenes: A Thermally Assisted Occupation DFT Study", Molecules 29, 4245 (2024). [Times Cited: 0]
(4) Vidar Gudmundsson*, Vram Mughnetsyan, Hsi-Sheng Goan, Jeng-Da Chai, Nzar Rauf Abdullah, Chi-Shung Tang, Valeriu Moldoveanu, and Andrei Manolescu, "Magneto-Optical Properties of a Quantum Dot Array Interacting with a Far-Infrared Photon Mode of a Cylindrical Cavity", Phys. Rev. B 109, 235306 (2024). [Times Cited: 2]
(5) Yu-Yang Wang and Jeng-Da Chai*, "Spin Symmetry in Thermally-Assisted-Occupation Density-Functional Theory", Phys. Rev. A 109, 062808 (2024). [Times Cited: 1]
(6) Sonai Seenithurai and Jeng-Da Chai*, "Electronic Properties of Graphene Nano-Parallelograms: A Thermally Assisted Occupation DFT Computational Study", Molecules 29, 349 (2024). [Times Cited: 1]
(7) Hung-Yi Tsai and Jeng-Da Chai*, "Real-Time Extension of TAO-DFT", Molecules 28, 7247 (2023). [Times Cited: 2]
(8) Sonai Seenithurai and Jeng-Da Chai*, "TAO-DFT with the Polarizable Continuum Model", Nanomaterials 13, 1593 (2023). [Times Cited: 5]
(9) Chi-Chun Chen and Jeng-Da Chai*, "Electronic Properties of Hexagonal Graphene Quantum Rings from TAO-DFT", Nanomaterials 12, 3943 (2022). [Times Cited: 3]
(10) Bo-Jyun Chen and Jeng-Da Chai*, "TAO-DFT Fictitious Temperature Made Simple", RSC Adv. 12, 12193 (2022). [Times Cited: 11]
(11) Sonai Seenithurai and Jeng-Da Chai*, "Electronic Properties of Carbon Nanobelts Predicted by Thermally-Assisted-Occupation DFT", Nanomaterials 11, 2224 (2021). [Times Cited: 12]
(12) Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng, ..., Jeng-Da Chai, ..., Martin Head-Gordon*, John M. Herbert*, and Anna I. Krylov* et al., "Software for the Frontiers of Quantum Chemistry: An Overview of Developments in the Q-Chem 5 Package", J. Chem. Phys. 155, 084801 (2021). [Times Cited: 627]
(13) Shakeel Ahmad Khandy and Jeng-Da Chai*, "Origin of Pseudo Gap and Thermoelectric Signatures of Semimetallic Ru2TaGa: Structural Stability from Phonon Dynamics, Mechanical, and Thermodynamic Predictions", J. Phys. Chem. Solids 154, 110098 (2021). [Times Cited: 34]
(14) Shakeel Ahmad Khandy and Jeng-Da Chai*, "Strain Engineering of Electronic Structure, Phonon, and Thermoelectric Properties of P-Type Half-Heusler Semiconductor", J. Alloys Compd. 850, 156615 (2021). [Times Cited: 62]
(15) Shaozhi Li and Jeng-Da Chai*, "TAO-DFT-Based Ab Initio Molecular Dynamics", Front. Chem. 8, 589432 (2020). [Times Cited: 9]
(16) Robert van Meer*, Oleg Gritsenko, and Jeng-Da Chai*, "Combining Density-Based Dynamical Correlation with a Reduced-Density-Matrix Strong-Correlation Description", Phys. Rev. A 102, 032815 (2020). [Times Cited: 5]
(17) Shu-Hao Yeh, Aaditya Manjanath, Yuan-Chung Cheng, Jeng-Da Chai*, and Chao-Ping Hsu*, "Excitation Energies from Thermally Assisted-Occupation Density Functional Theory: Theory and Computational Implementation", J. Chem. Phys. 153, 084120 (2020). [Times Cited: 8]
(18) Sonai Seenithurai and Jeng-Da Chai*, "TAO-DFT Investigation of Electronic Properties of Linear and Cyclic Carbon Chains", Sci. Rep. 10, 13133 (2020). [Times Cited: 26]
(19) Hong-Jui Huang, Sonai Seenithurai, and Jeng-Da Chai*, "TAO-DFT Study on the Electronic Properties of Diamond-Shaped Graphene Nanoflakes", Nanomaterials 10, 1236 (2020). [Times Cited: 10]
(20) Shakeel Ahmad Khandy and Jeng-Da Chai*, "Thermoelectric Properties, Phonon, and Mechanical Stability of New Half-Metallic Quaternary Heusler Alloys: FeRhCrZ (Z = Si and Ge)", J. Appl. Phys. 127, 165102 (2020). [Times Cited: 112]
(21) Shakeel Ahmad Khandy and Jeng-Da Chai*, "Robust Stability, Half-Metallic Ferrimagnetism and Thermoelectric Properties of New Quaternary Heusler Material: A First Principles Approach", J. Magn. Magn. Mater. 502, 166562 (2020). [Times Cited: 65]
(22) Qing Deng and Jeng-Da Chai*, "Electronic Properties of Triangle-Shaped Graphene Nanoflakes from TAO-DFT", ACS Omega 4, 14202 (2019). [Times Cited: 17]
(23) Sonai Seenithurai and Jeng-Da Chai*, "Electronic Properties of Linear and Cyclic Boron Nanoribbons from Thermally-Assisted-Occupation Density Functional Theory", Sci. Rep. 9, 12139 (2019). [Times Cited: 12]
(24) Fengyuan Xuan, Jeng-Da Chai*, and Haibin Su*, "Local Density Approximation for the Short-Range Exchange Free Energy Functional", ACS Omega 4, 7675 (2019). [Times Cited: 15]
(25) Jui-Hui Chung and Jeng-Da Chai*, "Electronic Properties of Möbius Cyclacenes Studied by Thermally-Assisted-Occupation Density Functional Theory", Sci. Rep. 9, 2907 (2019). [Times Cited: 19]
(26) Chia-Nan Yeh, Can Wu, Haibin Su*, and Jeng-Da Chai*, "Electronic Properties of the Coronene Series from Thermally-Assisted-Occupation Density Functional Theory", RSC Adv. 8, 34350 (2018). [Times Cited: 20]
(27) Sonai Seenithurai and Jeng-Da Chai*, "Electronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFT", Sci. Rep. 8, 13538 (2018). [Times Cited: 29]
(28) Chih-Ying Lin, Kerwin Hui, Jui-Hui Chung, and Jeng-Da Chai*, "Self-Consistent Determination of the Fictitious Temperature in Thermally-Assisted-Occupation Density Functional Theory", RSC Adv. 7, 50496 (2017). [Times Cited: 33]
(29) Sonai Seenithurai and Jeng-Da Chai*, "Effect of Li Termination on the Electronic and Hydrogen Storage Properties of Linear Carbon Chains: A TAO-DFT Study", Sci. Rep. 7, 4966 (2017). [Times Cited: 24]
(30) Jeng-Da Chai*, "Role of Exact Exchange in Thermally-Assisted-Occupation Density Functional Theory: A Proposal of New Hybrid Schemes", J. Chem. Phys. 146, 044102 (2017). [Times Cited: 42]
(31) Chih-Wei Wang, Kerwin Hui, and Jeng-Da Chai*, "Short- and Long-Range Corrected Hybrid Density Functionals with the D3 Dispersion Corrections", J. Chem. Phys. 145, 204101 (2016). [Times Cited: 25]
(32) Chun-Shian Wu, Pei-Yin Lee, and Jeng-Da Chai*, "Electronic Properties of Cyclacenes from TAO-DFT", Sci. Rep. 6, 37249 (2016). [Times Cited: 48]
(33) Sonai Seenithurai and Jeng-Da Chai*, "Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT Study", Sci. Rep. 6, 33081 (2016). [Times Cited: 43]
(34) Chia-Nan Yeh and Jeng-Da Chai*, "Role of Kekulé and Non-Kekulé Structures in the Radical Character of Alternant Polycyclic Aromatic Hydrocarbons: A TAO-DFT Study", Sci. Rep. 6, 30562 (2016). [Times Cited: 69]
(35) Hsiao-Ling Sun, Wei-Tao Peng, and Jeng-Da Chai*, "Assessment of the LFAs-PBE Exchange-Correlation Potential for High-Order Harmonic Generation of Aligned H2+ Molecules", RSC Adv. 6, 33318 (2016). [Times Cited: 3]
(36) Kerwin Hui and Jeng-Da Chai*, "SCAN-Based Hybrid and Double-Hybrid Density Functionals from Models without Fitted Parameters", J. Chem. Phys. 144, 044114 (2016). [Times Cited: 136]
(37) Yu-Ting Chen, Kerwin Hui, and Jeng-Da Chai*, "The van der Waals Interactions in Rare-Gas Dimers: The Role of Interparticle Interactions", Phys. Chem. Chem. Phys. 18, 3011 (2016). [Times Cited: 9]
(38) Chun-Shian Wu and Jeng-Da Chai*, "Electronic Properties of Zigzag Graphene Nanoribbons Studied by TAO-DFT", J. Chem. Theory Comput. 11, 2003 (2015). [Times Cited: 71]
(39) Yihan Shao, Zhengting Gan, Evgeny Epifanovsky, ..., Jeng-Da Chai, ..., Anna I. Krylov, Peter M. W. Gill, and Martin Head-Gordon* et al., "Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package", Mol. Phys. 113, 184 (2015). [Times Cited: 2,489]
(40) Wei-Tao Peng and Jeng-Da Chai*, "Assessment of Asymptotically Corrected Model Potentials for Charge-Transfer-Like Excitations in Oligoacenes", Phys. Chem. Chem. Phys. 16, 21564 (2014). [Times Cited: 7]
(41) Jeng-Da Chai*, "Thermally-Assisted-Occupation Density Functional Theory with Generalized-Gradient Approximations", J. Chem. Phys. 140, 18A521 (2014). [Times Cited: 70]
(42) Chi-Ruei Pan, Po-Tung Fang, and Jeng-Da Chai*, "Asymptotic Correction Schemes for Semilocal Exchange-Correlation Functionals", Phys. Rev. A 87, 052510 (2013). [Times Cited: 10]
(43) Chen-Wei Tsai, Yu-Chuan Su, Guan-De Li, and Jeng-Da Chai*, "Assessment of Density Functional Methods with Correct Asymptotic Behavior", Phys. Chem. Chem. Phys. 15, 8352 (2013). [Times Cited: 48]
(44) Jeng-Da Chai* and Po-Ta Chen, "Restoration of the Derivative Discontinuity in Kohn-Sham Density Functional Theory: An Efficient Scheme for Energy Gap Correction", Phys. Rev. Lett. 110, 033002 (2013). [Times Cited: 45]
(45) Kenji Sumida, David Stuck, Lorenzo Mino, Jeng-Da Chai, Eric D. Bloch, Olena Zavorotynska, Leslie J. Murray, Mircea Dinca, Sachin Chavan, Silvia Bordiga*, Martin Head-Gordon*, and Jeffrey R. Long*, "Impact of Metal and Anion Substitutions on the Hydrogen Storage Properties of M-BTT Metal-Organic Frameworks", J. Am. Chem. Soc. 135, 1083 (2013). [Times Cited: 124]
(46) You-Sheng Lin, Guan-De Li, Shan-Ping Mao, and Jeng-Da Chai*, "Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections", J. Chem. Theory Comput. 9, 263 (2013). [Times Cited: 602]
(47) Jeng-Da Chai* and Shan-Ping Mao, "Seeking for Reliable Double-Hybrid Density Functionals without Fitting Parameters: The PBE0-2 Functional", Chem. Phys. Lett. 538, 121 (2012). [Times Cited: 112]
(48) You-Sheng Lin, Chen-Wei Tsai, Guan-De Li, and Jeng-Da Chai*, "Long-Range Corrected Hybrid Meta-Generalized-Gradient Approximations with Dispersion Corrections", J. Chem. Phys. 136, 154109 (2012). [Times Cited: 99]
(49) Jeng-Da Chai*, "Density Functional Theory with Fractional Orbital Occupations", J. Chem. Phys. 136, 154104 (2012). [Times Cited: 136]
(50) Jeng-Da Chai and Martin Head-Gordon, "Long-Range Corrected Double-Hybrid Density Functionals", J. Chem. Phys. 131, 174105 (2009). [Times Cited: 330]
(51) Jeng-Da Chai and Martin Head-Gordon, "Optimal Operators for Hartree-Fock Exchange from Long-Range Corrected Hybrid Density Functionals", Chem. Phys. Lett. 467, 176 (2008). [Times Cited: 64]
(52) Jeng-Da Chai and Martin Head-Gordon, "Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections", Phys. Chem. Chem. Phys. 10, 6615 (2008). [Times Cited: 10,843]
(53) Jeng-Da Chai and Martin Head-Gordon, "Systematic Optimization of Long-Range Corrected Hybrid Density Functionals", J. Chem. Phys. 128, 084106 (2008). [Times Cited: 3,162]
(54) Jeng-Da Chai and John D. Weeks, "Orbital-Free Density Functional Theory: Kinetic Potentials and Ab Initio Local Pseudopotentials", Phys. Rev. B 75, 205122 (2007). [Times Cited: 40]
(55) Jeng-Da Chai, D. Stroud, J. Hafner, and G. Kresse, "Dynamic Structure Factor of Liquid and Amorphous Ge From Ab Initio Simulations", Phys. Rev. B 67, 104205 (2003). [Times Cited: 39]
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