Jeng-Da Chai

发表

SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters.

Kerwin Hui, Jeng-Da Chai, 2015, The Journal of chemical physics.

The van der Waals interactions in rare-gas dimers: the role of interparticle interactions.

Kerwin Hui, Jeng-Da Chai, Yu-Ting Chen, 2015, Physical chemistry chemical physics : PCCP.

Electronic Properties of Cyclacenes from TAO-DFT

Jeng-Da Chai, Chun-Shian Wu, Pei-Yin Lee, 2016, Scientific Reports.

Thermally-assisted-occupation density functional theory with generalized-gradient approximations.

Jeng-Da Chai, Jeng-Da Chai, 2014, The Journal of chemical physics.

Long-range corrected hybrid meta-generalized-gradient approximations with dispersion corrections.

Jeng-Da Chai, You-Sheng Lin, Chen‐Wei Tsai, 2012, Journal of Chemical Physics.

Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functional

Jeng-Da Chai, Shan-Ping Mao, Jeng-Da Chai, 2012, 1202.2574.

Long-range corrected double-hybrid density functionals.

M. Head‐Gordon, Jeng-Da Chai, 2009, The Journal of chemical physics.

Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections.

M. Head‐Gordon, Jeng-Da Chai, Jeng-Da Chai, 2008, Physical chemistry chemical physics : PCCP.

Systematic optimization of long-range corrected hybrid density functionals.

M. Head‐Gordon, Jeng-Da Chai, 2008, The Journal of chemical physics.

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Alán Aspuru-Guzik, Michael W. Schmidt, Yan Zhao, 2014, Molecular Physics.

TAO-DFT Study on the Electronic Properties of Diamond-Shaped Graphene Nanoflakes

Jeng-Da Chai, S. Seenithurai, Hong-Jui Huang, 2020, Nanomaterials.

Electronic Properties of Möbius Cyclacenes Studied by Thermally-Assisted-Occupation Density Functional Theory

Jeng-Da Chai, J. Chung, Jui-Hui Chung, 2019, Scientific Reports.

Combining density-based dynamical correlation with a reduced-density-matrix strong-correlation description

R. V. Meer, Jeng-Da Chai, O. Gritsenko, 2020, 2007.02521.

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.

G. Guo, Jeng-Da Chai, M. Hayashi, 2011, Physical chemistry chemical physics : PCCP.

Electronic properties of the coronene series from thermally-assisted-occupation density functional theory

Jeng-Da Chai, H. Su, Chia-Nan Yeh, 2018, RSC advances.

Assessment of dispersion-improved exchange-correlation functionals for the simulation of CO2 binding by alcoholamines

Jeng-Da Chai, Ming-Kang Tsai, H. C. Li, 2014 .

Dynamic structure factor of liquid and amorphous Ge from ab initio simulations

G. Kresse, J. Hafner, D. Stroud, 2002, cond-mat/0206470.

Assessment of density functional methods for exciton binding energies and related optoelectronic properties

Jeng-Da Chai, Shiang‐Tai Lin, Jui-Che Lee, 2015, 1508.07396.

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.

G. Guo, Jeng-Da Chai, M. Hayashi, 2011, Physical chemistry chemical physics : PCCP.

Synthesis, characterization, antimicrobial, BSA binding, DFT calculation, molecular docking and cytotoxicity of Ni(II) complexes with Schiff base ligands

Jeng-Da Chai, S. Rajagopal, S. Seenithurai, 2021 .

Effect of Li Termination on the Electronic and Hydrogen Storage Properties of Linear Carbon Chains: A TAO-DFT Study

Jeng-Da Chai, S. Seenithurai, 2017, Scientific Reports.

Growth and characterization of crystalline BaSnO3 perovskite nanostructures and the influence of heavy Mn doping on its properties

A. K. Hafiz, A. Siddiqui, Jeng-Da Chai, 2021 .

Origin of pseudo gap and thermoelectric signatures of semimetallic Ru2TaGa: Structural stability from phonon dynamics, mechanical, and thermodynamic predictions

Jeng-Da Chai, S. A. Khandy, 2021, Journal of Physics and Chemistry of Solids.

Density functional theory with fractional orbital occupations.

Jeng-Da Chai, 2012, The Journal of chemical physics.

Simple model for the variation of superfluid density with Zn concentration in YBa2Cu3O7−δ

D. Stroud, Jeng-Da Chai, S. Barabash, 2001, cond-mat/0105575.

Electronic and Optical Properties of the Narrowest Armchair Graphene Nanoribbons Studied by Density Functional Methods

Jeng-Da Chai, Pei-Yin Lee, Chia-Nan Yeh, 2016, 1601.04205.

Assessment of density functional approximations for the hemibonded structure of the water dimer radical cation.

J. Kuo, Jeng-Da Chai, You-Sheng Lin, 2012, Physical chemistry chemical physics : PCCP.

Assessment of density functional methods with correct asymptotic behavior.

Jeng-Da Chai, Chen‐Wei Tsai, Guan-De Li, 2012, Physical chemistry chemical physics : PCCP.

Initio Studies of Liquid and Amorphous Ge

D. Stroud, Jeng-Da Chai, 2004 .

Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections.

Jeng-Da Chai, You-Sheng Lin, Shan-Ping Mao, 2012, Journal of chemical theory and computation.

Role of Kekulé and Non-Kekulé Structures in the Radical Character of Alternant Polycyclic Aromatic Hydrocarbons: A TAO-DFT Study

Jeng-Da Chai, Chia-Nan Yeh, 2016, Scientific Reports.

Approximate density matrix functionals applied to hetero-atomic bond dissociation

Jeng-Da Chai, R. Meer, 2020, The European Physical Journal B.

Electronic Properties of Zigzag Graphene Nanoribbons Studied by TAO-DFT.

Jeng-Da Chai, Chun-Shian Wu, Jeng-Da Chai, 2015, Journal of chemical theory and computation.

Electronic Properties of Triangle-Shaped Graphene Nanoflakes from TAO-DFT

Jeng-Da Chai, Qingzhu Deng, 2019, ACS omega.

Self-consistent determination of the fictitious temperature in thermally-assisted-occupation density functional theory

Kerwin Hui, Jeng-Da Chai, Jui-Hui Chung, 2017 .

Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes.

Jeng-Da Chai, 2016, The Journal of chemical physics.

Electronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFT

Jeng-Da Chai, S. Seenithurai, 2018, Scientific Reports.

Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT Study

Jeng-Da Chai, S. Seenithurai, 2016, Scientific Reports.

Novel half-metallic L21 structured full-Heusler compound for promising spintronic applications: A DFT-based computer simulation

Jeng-Da Chai, S. A. Khandy, 2019, Journal of Magnetism and Magnetic Materials.

Impact of non‐empirically tuning the range‐separation parameter of long‐range corrected hybrid functionals on ionization potentials, electron affinities, and fundamental gaps

Shiang-Tai Lin, Talapunur Vikramaditya, Jeng-Da Chai, 2018, J. Comput. Chem..

Short- and long-range corrected hybrid density functionals with the D3 dispersion corrections.

Kerwin Hui, Jeng-Da Chai, Chih-Wei Wang, 2016, The Journal of chemical physics.

The exchange energy of a uniform electron gas experiencing a new, flexible range separation

John A. Parkhill, M. Head‐Gordon, A. Dutoi, 2009 .

Optimal operators for Hartree-Fock exchange from long-range corrected hybrid density functionals

M. Head‐Gordon, Jeng-Da Chai, 2008 .

Excitation energies from thermally assisted-occupation density functional theory: Theory and computational implementation.

Chao‐Ping Hsu, Jeng-Da Chai, A. Manjanath, 2020, The Journal of chemical physics.

Strain engineering of electronic structure, phonon, and thermoelectric properties of p-type half-Heusler semiconductor

Jeng-Da Chai, S. A. Khandy, 2021 .

Orbital-free density functional theory: Linear scaling methods for kinetic potentials, and applications to solid Al and Si

Vincent L. Lignères, J. Weeks, E. Carter, 2009, 0903.3450.

Impact of metal and anion substitutions on the hydrogen storage properties of M-BTT metal-organic frameworks.

Kenji Sumida, Sachin Chavan, Martin Head-Gordon, 2013, Journal of the American Chemical Society.

Thermoelectric properties, phonon, and mechanical stability of new half-metallic quaternary Heusler alloys: FeRhCrZ (Z = Si and Ge)

Jeng-Da Chai, S. A. Khandy, 2020 .

Semiempirical double-hybrid density functional with improved description of long-range correlation.

Martin Head-Gordon, Robert A DiStasio, Jeng-Da Chai, 2008, The journal of physical chemistry. A.

Robust stability, half-metallic ferrimagnetism and thermoelectric properties of new quaternary Heusler material: A first principles approach

Jeng-Da Chai, S. A. Khandy, 2020 .

Assessment of the LFAs-PBE exchange–correlation potential for high-order harmonic generation of aligned H2+ molecules

Jeng-Da Chai, Wei-Tao Peng, H. Sun, 2015, RSC Advances.

Assessment of asymptotically corrected model potentials for charge-transfer-like excitations in oligoacenes.

Jeng-Da Chai, Wei-Tao Peng, 2014, Physical chemistry chemical physics : PCCP.

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Michael W. Schmidt, Shawn T. Brown, Igor Ying Zhang, 2014, Molecular Physics.

Restoration of the derivative discontinuity in Kohn-Sham density functional theory: an efficient scheme for energy gap correction.

Jeng-Da Chai, Po-Ta Chen, 2012, Physical review letters.

D ec 2 01 5 Van der Waals interactions in rare-gas dimers : The role of interparticle interactions

Kerwin Hui, Jeng-Da Chai, Yu-Ting Chen, 2015 .

TAO-DFT-Based Ab Initio Molecular Dynamics

Jeng-Da Chai, Shaozhi Li, 2020, Frontiers in Chemistry.

The quantified NTO analysis for the electronic excitations of molecular many-body systems

G. Guo, Jeng-Da Chai, M. Hayashi, 2011, 1106.4669.

Electronic Properties of Möbius Cyclacenes Studied by Thermally-Assisted-Occupation Density Functional Theory

Jeng-Da Chai, Jeng-Da Chai, Jui-Hui Chung, 2019, Scientific Reports.

TAO-DFT investigation of electronic properties of linear and cyclic carbon chains

Jeng-Da Chai, S. Seenithurai, 2020, Scientific Reports.

Orbital-free density functional theory: Kinetic potentials and ab initio local pseudopotentials

J. Weeks, Jeng-Da Chai, 2007, 0704.1878.

Electronic Properties of Linear and Cyclic Boron Nanoribbons from Thermally-Assisted-Occupation Density Functional Theory

Jeng-Da Chai, S. Seenithurai, 2019, Scientific Reports.

Long-range corrected hybrid meta-generalized-gradient approximations with dispersion corrections.

Jeng-Da Chai, You-Sheng Lin, Chen‐Wei Tsai, 2012, The Journal of chemical physics.

Theoretical and biological investigations of newly synthesized Co(II)-salphen complexes derived from salphen ligands

Jeng-Da Chai, A. M. I. Jayaseeli, J. Rani, 2024, Journal of Molecular Structure.

Semiempirical double-hybrid density functional with improved description of long-range correlation.

M. Head‐Gordon, R. Distasio, Jeng-Da Chai, 2008, The journal of physical chemistry. A.

Understanding the stability concerns and electronic structure of CsYbX3 (X=Cl,Br) halidoperovskites for optoelectronic applications

A. K. Hafiz, Jeng-Da Chai, Ishtihadah Islam, 2021 .

Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes.

Jeng-Da Chai, 2016, The Journal of chemical physics.

SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters.

Kerwin Hui, Jeng-Da Chai, 2015, The Journal of chemical physics.