The Chai Group Physics@NTU
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PUBLICATIONS
 
[With a Landmark (5,600+ citations) paper. Total Citations: 10,400+]



[57]

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). (supplementary material) [Times Cited: 0]

[56]

Shaozhi Li and Jeng-Da Chai*, "TAO-DFT-Based Ab Initio Molecular Dynamics", Front. Chem., doi: 10.3389/fchem.2020.589432 (2020). [Times Cited: 0]

[55]

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: 0]

[54]

Robert van Meer* and Jeng-Da Chai*, "Approximate Density Matrix Functionals Applied to Hetero-Atomic Bond Dissociation", Eur. Phys. J. B 93, 172 (2020). (supplementary material) [Times Cited: 0]

[53]

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). (supplementary material) [Times Cited: 0]

[52]

Sonai Seenithurai and Jeng-Da Chai*, "TAO-DFT Investigation of Electronic Properties of Linear and Cyclic Carbon Chains", Sci. Rep. 10, 13133 (2020). (supplementary material) [Times Cited: 0]

[51]

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). (supplementary material) [Times Cited: 0]

[50]

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). (supplementary material) [Times Cited: 5]

[49]

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: 7]

[48]

Qing Deng and Jeng-Da Chai*, "Electronic Properties of Triangle-Shaped Graphene Nanoflakes from TAO-DFT", ACS Omega 4, 14202 (2019). (supplementary material) [Times Cited: 4]

[47]

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). (supplementary material) [Times Cited: 4]

[46]

Shakeel Ahmad Khandy* and Jeng-Da Chai*, "Novel Half-Metallic L21 Structured Full-Heusler Compound for Promising Spintronic Applications: A DFT-Based Computer Simulation", J. Magn. Magn. Mater. 487, 165289 (2019). [Times Cited: 13]

[45]

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: 5]

[44]

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). (supplementary material) [Times Cited: 8]

[43]

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). (supplementary material) [Times Cited: 7]

[42]

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). (supplementary material) [Times Cited: 17]

[41]

Talapunur Vikramaditya, Jeng-Da Chai*, and Shiang-Tai Lin*, "Impact of Non-Empirically Tuning the Range-Separation Parameter of Long-Range Corrected Hybrid Functionals on Ionization Potentials, Electron Affinities, and Fundamental Gaps", J. Comput. Chem. 39, 2378 (2018). (supplementary material) [Times Cited: 4]

[40]

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). (supplementary material) [Times Cited: 18]

[39]

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: 16]

[38]

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). (supplementary material) [Times Cited: 20]

[37]

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). (supplementary material) [Times Cited: 12]

[36]

Chun-Shian Wu, Pei-Yin Lee, and Jeng-Da Chai*, "Electronic Properties of Cyclacenes from TAO-DFT", Sci. Rep. 6, 37249 (2016). (supplementary material) [Times Cited: 25]

[35]

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: 19]

[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: 30]

[33]

Chia-Nan Yeh, Pei-Yin Lee, and Jeng-Da Chai*, "Electronic and Optical Properties of the Narrowest Armchair Graphene Nanoribbons Studied by Density Functional Methods", Aust. J. Chem. 69, 960 (2016). (supplementary material) [Times Cited: 7]

[32]

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: 1]

[31]

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). (supplementary material) [Times Cited: 60]

[30]

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: 4]

[29]

Jui-Che Lee, Jeng-Da Chai*, and Shiang-Tai Lin*, "Assessment of Density Functional Methods for Exciton Binding Energies and Related Optoelectronic Properties", RSC Adv. 5, 101370 (2015). (supplementary material) [Times Cited: 19]

[28]

Chun-Shian Wu and Jeng-Da Chai*, "Electronic Properties of Zigzag Graphene Nanoribbons Studied by TAO-DFT", J. Chem. Theory Comput. 11, 2003 (2015). (supplementary material) [Times Cited: 46]

[27]

Yihan Shao, Zhengting Gan, Evgeny Epifanovsky, Andrew T. B. Gilbert, Michael Wormit, Joerg Kussmann, Adrian W. Lange, Andrew Behn, Jia Deng, Xintian Feng, Debashree Ghosh, Matthew Goldey, Paul R. Horn, Leif D. Jacobson, Ilya Kaliman, Rustam Z. Khaliullin, Tomasz Kus, Arie Landau, Jie Liu, Emil I. Proynov, Young Min Rhee, Ryan M. Richard, Mary A. Rohrdanz, Ryan P. Steele, Eric J. Sundstrom, H. Lee Woodcock III, Paul M. Zimmerman, Dmitry Zuev, Ben Albrecht, Ethan Alguire, Brian Austin, Gregory J. O. Beran, Yves A. Bernard, Eric Berquist, Kai Brandhorst, Ksenia B. Bravaya, Shawn T. Brown, David Casanova, Chung-Min Chang, Yunquing Chen, Siu Hung Chien, Kristina D. Closser, Deborah L. Crittenden, Michael Diedenhofen, Robert A. DiStasio Jr., Hainam Do, Anthony D. Dutoi, Richard G. Edgar, Shervin Fatehi, Laszlo Fusti-Molnar, An Ghysels, Anna Golubeva-Zadorozhnaya, Joseph Gomes, Magnus W. D. Hanson-Heine, Philipp H. P. Harbach, Andreas W. Hauser, Edward G. Hohenstein, Zachary C. Holden, Thomas-C. Jagau, Hyunjun Ji, Benjamin Kaduk, Kirill Khistyaev, Jaehoon Kim, Jihan Kim, Rollin A. King, Phil Klunzinger, Dmytro Kosenkov, Tim Kowalczyk, Caroline M. Krauter, Ka Un Lao, Adele Laurent, Keith V. Lawler, Sergey V. Levchenko, Ching Yeh Lin, Fenglai Liu, Ester Livshits, Rohini C. Lochan, Arne Luenser, Prashant Manohar, Samuel F. Manzer, Shan-Ping Mao, Narbe Mardirossian, Aleksandr V. Marenich, Simon A. Maurer, Nicholas J. Mayhall, Eric Neuscamman, C. Melania Oana, Roberto Olivares-Amaya, Darragh P. O'Neill, John A. Parkhill, Trilisa M. Perrine, Roberto Peverati, Alexander Prociuk, Dirk R. Rehn, Edina Rosta, Nicholas J. Russ, Shaama M. Sharada, Sandeep Sharma, David W. Small, Alexander Sodt, Tamar Stein, David Stuck, Yu-Chuan Su, Alex J. W. Thom, Takashi Tsuchimochi, Vitalii Vanovschi, Leslie Vogt, Oleg Vydrov, Tao Wang, Mark A. Watson, Jan Wenzel, Alec White, Christopher F. Williams, Jun Yang, Sina Yeganeh, Shane R. Yost, Zhi-Qiang You, Igor Ying Zhang, Xing Zhang, Yan Zhao, Bernard R. Brooks, Garnet K. L. Chan, Daniel M. Chipman, Christopher J. Cramer, William A. Goddard III, Mark S. Gordon, Warren J. Hehre, Andreas Klamt, Henry F. Schaefer III, Michael W. Schmidt, C. David Sherrill, Donald G. Truhlar, Arieh Warshel, Xin Xu, Alan Aspuru-Guzik, Roi Baer, Alexis T. Bell, Nicholas A. Besley, Jeng-Da Chai, Andreas Dreuw, Barry D. Dunietz, Thomas R. Furlani, Steven R. Gwaltney, Chao-Ping Hsu, Yousung Jung, Jing Kong, Daniel S. Lambrecht, WanZhen Liang, Christian Ochsenfeld, Vitaly A. Rassolov, Lyudmila V. Slipchenko, Joseph E. Subotnik, Troy Van Voorhis, John M. Herbert, Anna I. Krylov, Peter M. W. Gill, and Martin Head-Gordon*, "Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package", Mol. Phys. 113, 184 (2015). [Times Cited: 1,409]

[26]

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]

[25]

Hsueh-Chien Li, Jeng-Da Chai*, and Ming-Kang Tsai*, "Assessment of Dispersion-Improved Exchange-Correlation Functionals for the Simulation of CO2 Binding by Alcoholamines", Int. J. Quan. Chem. 114, 805 (2014). (supplementary material), (Selected as the Inside Cover of IJQC (Volume 114, Issue 12)), [Times Cited: 8]

[24]

Jeng-Da Chai*, "Thermally-Assisted-Occupation Density Functional Theory with Generalized-Gradient Approximations", J. Chem. Phys. 140, 18A521 (2014). (supplementary material), (Listed in the JCP Special Topic: Advances in Density Functional Theory), [Times Cited: 37]

[23]

Chi-Ruei Pan, Po-Tung Fang, and Jeng-Da Chai*, "Asymptotic Correction Schemes for Semilocal Exchange-Correlation Functionals", Phys. Rev. A 87, 052510 (2013). (supplementary material), (Featured article in the E-News of College of Science at NTU on November 11, 2013), [Times Cited: 10]

[22]

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). (supplementary material) [Times Cited: 43]

[21]

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). (supplementary material), (Featured article in the E-News of College of Science at NTU on April 16, 2013), [Times Cited: 36]

[20]

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). (supplementary material) [Times Cited: 108]

[19]

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). (supplementary material) [Times Cited: 191]

[18]

Piin-Ruey Pan, You-Sheng Lin, Ming-Kang Tsai, Jer-Lai Kuo*, and Jeng-Da Chai*, "Assessment of Density Functional Approximations for the Hemibonded Structure of the Water Dimer Radical Cation", Phys. Chem. Chem. Phys. 14, 10705 (2012). [Times Cited: 35]

[17]

Jian-Hao Li, Jeng-Da Chai*, Guang-Yu Guo, and Michitoshi Hayashi*, "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", Phys. Chem. Chem. Phys. 14, 9092 (2012). (supplementary material) [Times Cited: 6]

[16]

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). (supplementary material) [Times Cited: 74]

[15]

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). (supplementary material) [Times Cited: 75]

[14]

Jeng-Da Chai*, "Density Functional Theory with Fractional Orbital Occupations", J. Chem. Phys. 136, 154104 (2012). (supplementary material), (Featured article in the E-News of College of Science at NTU on June 29, 2012), ( Q-Chem Webinar on December 4, 2015), [Times Cited: 73]

[13]

Jian-Hao Li, Jeng-Da Chai*, Guang-Yu Guo, and Michitoshi Hayashi*, "The Quantified NTO Analysis for the Electronic Excitations of Molecular Many-Body Systems", Chem. Phys. Lett. 514, 362 (2011). (supplementary material) [Times Cited: 9]

[12]

Jeng-Da Chai and Martin Head-Gordon, "Long-Range Corrected Double-Hybrid Density Functionals", J. Chem. Phys. 131, 174105 (2009). [Times Cited: 212]

[11]

John A. Parkhill, Jeng-Da Chai, Anthony D. Dutoi, and Martin Head-Gordon, "The Exchange Energy of a Uniform Electron Gas Experiencing a New, Flexible Range Separation", Chem. Phys. Lett. 478, 283 (2009). [Times Cited: 9]

[10]

Jeng-Da Chai, Vincent L. Ligneres, Gregory Ho, Emily A. Carter, and John D. Weeks, "Orbital-Free Density Functional Theory: Linear Scaling Methods for Kinetic Potentials, and Applications to Solid Al and Si", Chem. Phys. Lett. 473, 263 (2009). [Times Cited: 12]

[9]

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: 56]

[8]

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). (supplementary material), (Highlighted in the Top 25 Most-Read PCCP Articles for 2012), [Times Cited: 5,625]

[7]

Tobias Benighaus, Robert A. DiStasio, Jr., Rohini C. Lochan, Jeng-Da Chai, and Martin Head-Gordon, "Semiempirical Double-Hybrid Density Functional with Improved Description of Long-Range Correlation", J. Phys. Chem. A 112, 2702 (2008). [Times Cited: 101]

[6]

Jeng-Da Chai and Martin Head-Gordon, "Systematic Optimization of Long-Range Corrected Hybrid Density Functionals", J. Chem. Phys. 128, 084106 (2008). (Named to a featured article Battle of the Functionals in Chemical & Engineering News on June 30, 2008), [Times Cited: 1,874]

[5]

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: 28]

[4]

Jeng-Da Chai and D. Stroud, "Ab Initio Studies of Liquid and Amorphous Ge", (invited book chapter) in Progress in Chemical Physics Research, edited by A. N. Linke (Nova Science Publishers, New York, 2006), pp. 81-105. [ISBN: 9781594544514]

[3]

Jeng-Da Chai and John D. Weeks, "Modified Statistical Treatment of Kinetic Energy in the Thomas-Fermi Model", J. Phys. Chem. B 108, 6870 (2004). [Times Cited: 17]

[2]

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: 35]

[1]

Jeng-Da Chai, Sergey V. Barabash, and D. Stroud, "Simple Model for the Variation of Superfluid Density with Zn Concentration in YBCO", Physica C 366, 13 (2001). [Times Cited: 4]