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研究人才詳細資料

出版年月	著作類別	著作名稱	作者	收錄出處
2024-01	期刊論文	Electronic Properties of Graphene Nano-Parallelograms: A Thermally Assisted Occupation DFT Computational Study	Sonai Seenithurai and Jeng-Da Chai*	Molecules
2024-01	期刊論文	Salicylaldehyde Built Fluorescent Probe for Dual Sensing of Al3+, Zn2+ Ions: Applications in Latent Fingerprint, Bio-Imaging & Real Sample Analysis	T. Johny Dathees, G. Narmatha, G. Prabakaran, Sonai Seenithurai, Jeng-Da Chai, Raju Suresh Kumar, J. Prabhu, and R. Nandhakumar*	Food Chemistry
2023-10	期刊論文	Real-Time Extension of TAO-DFT	Hung-Yi Tsai and Jeng-Da Chai*	Molecules
2023-05	期刊論文	TAO-DFT with the Polarizable Continuum Model	Sonai Seenithurai and Jeng-Da Chai*	Nanomaterials
2022-11	期刊論文	Electronic Properties of Hexagonal Graphene Quantum Rings from TAO-DFT	Chi-Chun Chen and Jeng-Da Chai*	Nanomaterials
2022-04	期刊論文	TAO-DFT Fictitious Temperature Made Simple	Bo-Jyun Chen and Jeng-Da Chai*	RSC Advances
2021-08	期刊論文	Electronic Properties of Carbon Nanobelts Predicted by Thermally-Assisted-Occupation DFT	Sonai Seenithurai and Jeng-Da Chai*	Nanomaterials
2021-08	期刊論文	Software for the Frontiers of Quantum Chemistry: An Overview of Developments in the Q-Chem 5 Package	Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng, ..., Jeng-Da Chai, ..., Martin Head-Gordon, John M. Herbert, and Anna I. Krylov* et al.	Journal of Chemical Physics
2021-07	期刊論文	Origin of Pseudo Gap and Thermoelectric Signatures of Semimetallic Ru2TaGa: Structural Stability from Phonon Dynamics, Mechanical, and Thermodynamic Predictions	Shakeel Ahmad Khandy and Jeng-Da Chai*	Journal of Physics and Chemistry of Solids
2021-06	期刊論文	Growth and Characterization of Crystalline BaSnO3 Perovskite Nanostructures and the Influence of Heavy Mn Doping on Its Properties	Ishtihadah Islam, Shakeel Ahmad Khandy*, M. Burhanuz Zaman, Aurangzeb K. Hafiz, Azher M. Siddiqui, and Jeng-Da Chai	Journal of Alloys and Compounds
2021-06	期刊論文	Understanding the Stability Concerns and Electronic Structure of CsYbX3 (X=Cl,Br) Halidoperovskites for Optoelectronic Applications	Shakeel Ahmad Khandy*, Saamin Gowhar Vaid, Ishtihadah Islam, Aurangzeb Khurram Hafiz, and Jeng-Da Chai	Journal of Alloys and Compounds
2021-04	期刊論文	Synthesis, Characterization, Antimicrobial, BSA Binding, DFT Calculation, Molecular Docking and Cytotoxicity of Ni(II) Complexes with Schiff Base Ligands	J. Jeevitha Rani, A. Mary Imelda Jayaseeli*, S. Rajagopal, S. Seenithurai, Jeng-Da Chai, J. Dhaveethu Raja, and R. Rajasekaran	Journal of Molecular Liquids
2021-01	期刊論文	Strain Engineering of Electronic Structure, Phonon, and Thermoelectric Properties of P-Type Half-Heusler Semiconductor	Shakeel Ahmad Khandy and Jeng-Da Chai*	Journal of Alloys and Compounds
2020-11	期刊論文	TAO-DFT-Based Ab Initio Molecular Dynamics	Shaozhi Li and Jeng-Da Chai*	Frontiers in Chemistry
2020-09	期刊論文	Approximate Density Matrix Functionals Applied to Hetero-Atomic Bond Dissociation	Robert van Meer* and Jeng-Da Chai*	The European Physical Journal B
2020-09	期刊論文	Combining Density-Based Dynamical Correlation with a Reduced-Density-Matrix Strong-Correlation Description	Robert van Meer, Oleg Gritsenko, and Jeng-Da Chai	Physical Review A
2020-08	期刊論文	Excitation Energies from Thermally Assisted-Occupation Density Functional Theory: Theory and Computational Implementation	Shu-Hao Yeh, Aaditya Manjanath, Yuan-Chung Cheng, Jeng-Da Chai, and Chao-Ping Hsu	Journal of Chemical Physics
2020-08	期刊論文	TAO-DFT Investigation of Electronic Properties of Linear and Cyclic Carbon Chains	Sonai Seenithurai and Jeng-Da Chai*	Scientific Reports
2020-06	期刊論文	TAO-DFT Study on the Electronic Properties of Diamond-Shaped Graphene Nanoflakes	Hong-Jui Huang, Sonai Seenithurai, and Jeng-Da Chai*	Nanomaterials
2020-04	期刊論文	Thermoelectric Properties, Phonon, and Mechanical Stability of New Half-Metallic Quaternary Heusler Alloys: FeRhCrZ (Z = Si and Ge)	Shakeel Ahmad Khandy and Jeng-Da Chai*	Journal of Applied Physics
2020-02	期刊論文	Robust Stability, Half-Metallic Ferrimagnetism and Thermoelectric Properties of New Quaternary Heusler Material: A First Principles Approach	Shakeel Ahmad Khandy and Jeng-Da Chai*	Journal of Magnetism and Magnetic Materials
2019-08	期刊論文	Electronic Properties of Linear and Cyclic Boron Nanoribbons from Thermally-Assisted-Occupation Density Functional Theory	Sonai Seenithurai and Jeng-Da Chai*	Scientific Reports
2019-08	期刊論文	Electronic Properties of Triangle-Shaped Graphene Nanoflakes from TAO-DFT	Qing Deng and Jeng-Da Chai*	ACS Omega
2019-05	期刊論文	Novel Half-Metallic L21 Structured Full-Heusler Compound for Promising Spintronic Applications: A DFT-Based Computer Simulation	Shakeel Ahmad Khandy* and Jeng-Da Chai*	Journal of Magnetism and Magnetic Materials
2019-04	期刊論文	Local Density Approximation for the Short-Range Exchange Free Energy Functional	Fengyuan Xuan, Jeng-Da Chai, and Haibin Su	ACS Omega
2019-02	期刊論文	Electronic Properties of Möbius Cyclacenes Studied by Thermally-Assisted-Occupation Density Functional Theory	Jui-Hui Chung and Jeng-Da Chai*	Scientific Reports
2018-10	期刊論文	Electronic Properties of the Coronene Series from Thermally-Assisted-Occupation Density Functional Theory	Chia-Nan Yeh, Can Wu, Haibin Su, and Jeng-Da Chai	RSC Advances
2018-09	期刊論文	Electronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFT	Sonai Seenithurai and Jeng-Da Chai*	Scientific Reports
2018-09	期刊論文	Impact of Non-Empirically Tuning the Range-Separation Parameter of Long-Range Corrected Hybrid Functionals on Ionization Potentials, Electron Affinities, and Fundamental Gaps	Talapunur Vikramaditya, Jeng-Da Chai, and Shiang-Tai Lin	Journal of Computational Chemistry
2017-10	期刊論文	Self-Consistent Determination of the Fictitious Temperature in Thermally-Assisted-Occupation Density Functional Theory	Chih-Ying Lin, Kerwin Hui, Jui-Hui Chung, and Jeng-Da Chai*	RSC Advances
2017-07	期刊論文	Effect of Li Termination on the Electronic and Hydrogen Storage Properties of Linear Carbon Chains: A TAO-DFT Study	Sonai Seenithurai and Jeng-Da Chai*	Scientific Reports
2017-01	期刊論文	Role of Exact Exchange in Thermally-Assisted-Occupation Density Functional Theory: A Proposal of New Hybrid Schemes	Jeng-Da Chai*	Journal of Chemical Physics
2016-11	期刊論文	Electronic Properties of Cyclacenes from TAO-DFT	Chun-Shian Wu, Pei-Yin Lee, and Jeng-Da Chai*	Scientific Reports
2016-11	期刊論文	Short- and Long-Range Corrected Hybrid Density Functionals with the D3 Dispersion Corrections	Chih-Wei Wang, Kerwin Hui, and Jeng-Da Chai*	Journal of Chemical Physics
2016-09	期刊論文	Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT Study	Sonai Seenithurai and Jeng-Da Chai*	Scientific Reports
2016-07	期刊論文	Role of Kekulé and Non-Kekulé Structures in the Radical Character of Alternant Polycyclic Aromatic Hydrocarbons: A TAO-DFT Study	Chia-Nan Yeh and Jeng-Da Chai*	Scientific Reports
2016-05	期刊論文	Electronic and Optical Properties of the Narrowest Armchair Graphene Nanoribbons Studied by Density Functional Methods	Chia-Nan Yeh, Pei-Yin Lee, and Jeng-Da Chai*	Australian Journal of Chemistry
2016-03	期刊論文	Assessment of the LFAs-PBE Exchange-Correlation Potential for High-Order Harmonic Generation of Aligned H2+ Molecules	Hsiao-Ling Sun, Wei-Tao Peng, and Jeng-Da Chai*	RSC Advances
2016-01	期刊論文	SCAN-Based Hybrid and Double-Hybrid Density Functionals from Models without Fitted Parameters	Kerwin Hui and Jeng-Da Chai*	Journal of Chemical Physics
2016-01	期刊論文	The van der Waals Interactions in Rare-Gas Dimers: The Role of Interparticle Interactions	Yu-Ting Chen, Kerwin Hui, and Jeng-Da Chai*	Physical Chemistry Chemical Physics
2015-11	期刊論文	Assessment of Density Functional Methods for Exciton Binding Energies and Related Optoelectronic Properties	Jui-Che Lee, Jeng-Da Chai, and Shiang-Tai Lin	RSC Advances
2015-05	期刊論文	Electronic Properties of Zigzag Graphene Nanoribbons Studied by TAO-DFT	Chun-Shian Wu and Jeng-Da Chai*	Journal of Chemical Theory and Computation
2015-01	期刊論文	Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package	Yihan Shao, Zhengting Gan, Evgeny Epifanovsky, ..., Jeng-Da Chai, ..., Anna I. Krylov, Peter M. W. Gill, and Martin Head-Gordon* et al.	Molecular Physics
2014-10	期刊論文	Assessment of Asymptotically Corrected Model Potentials for Charge-Transfer-Like Excitations in Oligoacenes	Wei-Tao Peng and Jeng-Da Chai*	Physical Chemistry Chemical Physics
2014-06	期刊論文	Assessment of Dispersion-Improved Exchange-Correlation Functionals for the Simulation of CO2 Binding by Alcoholamines	Hsueh-Chien Li, Jeng-Da Chai, and Ming-Kang Tsai	International Journal of Quantum Chemistry
2014-05	期刊論文	Thermally-Assisted-Occupation Density Functional Theory with Generalized-Gradient Approximations	Jeng-Da Chai*	Journal of Chemical Physics
2013-06	期刊論文	Assessment of Density Functional Methods with Correct Asymptotic Behavior	Chen-Wei Tsai, Yu-Chuan Su, Guan-De Li, and Jeng-Da Chai*	Physical Chemistry Chemical Physics
2013-05	期刊論文	Asymptotic Correction Schemes for Semilocal Exchange-Correlation Functionals	Chi-Ruei Pan, Po-Tung Fang, and Jeng-Da Chai*	Physical Review A
2013-01	期刊論文	Impact of Metal and Anion Substitutions on the Hydrogen Storage Properties of M-BTT Metal-Organic Frameworks	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*	Journal of the American Chemical Society
2013-01	期刊論文	Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections	You-Sheng Lin, Guan-De Li, Shan-Ping Mao, and Jeng-Da Chai*	Journal of Chemical Theory and Computation
2013-01	期刊論文	Restoration of the Derivative Discontinuity in Kohn-Sham Density Functional Theory: An Efficient Scheme for Energy Gap Correction	Jeng-Da Chai* and Po-Ta Chen	Physical Review Letters
2012-08	期刊論文	Assessment of Density Functional Approximations for the Hemibonded Structure of Water Dimer Radical Cation	Piin-Ruey Pan, You-Sheng Lin, Ming-Kang Tsai, Jer-Lai Kuo, and Jeng-Da Chai	Physical Chemistry Chemical Physics
2012-07	期刊論文	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	Jian-Hao Li, Jeng-Da Chai, Guang-Yu Guo, and Michitoshi Hayashi	Physical Chemistry Chemical Physics
2012-06	期刊論文	Seeking for Reliable Double-Hybrid Density Functionals without Fitting Parameters: The PBE0-2 Functional	Jeng-Da Chai* and Shan-Ping Mao	Chemical Physics Letters
2012-04	期刊論文	Density Functional Theory with Fractional Orbital Occupations	Jeng-Da Chai*	Journal of Chemical Physics
2012-04	期刊論文	Long-Range Corrected Hybrid Meta-Generalized-Gradient Approximations with Dispersion Corrections	You-Sheng Lin, Chen-Wei Tsai, Guan-De Li, and Jeng-Da Chai*	Journal of Chemical Physics
2011-10	期刊論文	The Quantified NTO Analysis for the Electronic Excitations of Molecular Many-Body Systems	Jian-Hao Li, Jeng-Da Chai, Guang-Yu Guo, and Michitoshi Hayashi	Chemical Physics Letters
2009-11	期刊論文	Long-Range Corrected Double-Hybrid Density Functionals	Jeng-Da Chai and Martin Head-Gordon*	Journal of Chemical Physics
2009-08	期刊論文	The Exchange Energy of a Uniform Electron Gas Experiencing a New, Flexible Range Separation	John A. Parkhill, Jeng-Da Chai, Anthony D. Dutoi, and Martin Head-Gordon*	Chemical Physics Letters
2009-05	期刊論文	Orbital-Free Density Functional Theory: Linear Scaling Methods for Kinetic Potentials, and Applications to Solid Al and Si	Jeng-Da Chai, Vincent L. Ligneres, Gregory Ho, Emily A. Carter, and John D. Weeks*	Chemical Physics Letters
2008-12	期刊論文	Optimal Operators for Hartree-Fock Exchange from Long-Range Corrected Hybrid Density Functionals	Jeng-Da Chai* and Martin Head-Gordon	Chemical Physics Letters
2008-11	期刊論文	Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections	Jeng-Da Chai and Martin Head-Gordon*	Physical Chemistry Chemical Physics
2008-03	期刊論文	Semiempirical Double-Hybrid Density Functional with Improved Description of Long-Range Correlation	Tobias Benighaus, Robert A. DiStasio Jr., Rohini C. Lochan, Jeng-Da Chai, and Martin Head-Gordon*	Journal of Physical Chemistry A
2008-02	期刊論文	Systematic Optimization of Long-Range Corrected Hybrid Density Functionals	Jeng-Da Chai and Martin Head-Gordon*	Journal of Chemical Physics
2007-05	期刊論文	Orbital-Free Density Functional Theory: Kinetic Potentials and Ab Initio Local Pseudopotentials	Jeng-Da Chai* and John D. Weeks	Physical Review B
2006-02	專書論文	Ab Initio Studies of Liquid and Amorphous Ge	Jeng-Da Chai* and D. Stroud*	Progress in Chemical Physics Research
2005-12	專書	Orbital-Free Density Functional Theory of Atoms, Molecules, and Solids	Jeng-Da Chai*	Ph.D. dissertation, University of Maryland
2004-05	期刊論文	Modified Statistical Treatment of Kinetic Energy in the Thomas-Fermi Model	Jeng-Da Chai* and John D. Weeks	Journal of Physical Chemistry B
2003-03	期刊論文	Dynamic Structure Factor of Liquid and Amorphous Ge from Ab Initio Simulations	Jeng-Da Chai, D. Stroud*, J. Hafner, and G. Kresse	Physical Review B
2001-12	期刊論文	Simple Model for the Variation of Superfluid Density with Zn Concentration in YBCO	Jeng-Da Chai, Sergey V. Barabash, and D. Stroud*	Physica C