| Year |
Citation |
Score |
| 2024 |
Seenithurai S, Chai JD. Electronic Properties of Graphene Nano-Parallelograms: A Thermally Assisted Occupation DFT Computational Study. Molecules (Basel, Switzerland). 29. PMID 38257262 DOI: 10.3390/molecules29020349 |
0.388 |
|
| 2024 |
Johny Dathees T, Narmatha G, Prabakaran G, Seenithurai S, Chai JD, Suresh Kumar R, Prabhu J, Nandhakumar R. Salicylaldehyde built fluorescent probe for dual sensing of Al, Zn ions: Applications in latent fingerprint, bio-imaging & real sample analysis. Food Chemistry. 441: 138362. PMID 38219362 DOI: 10.1016/j.foodchem.2024.138362 |
0.245 |
|
| 2023 |
Tsai HY, Chai JD. Real-Time Extension of TAO-DFT. Molecules (Basel, Switzerland). 28. PMID 37959667 DOI: 10.3390/molecules28217247 |
0.377 |
|
| 2023 |
Seenithurai S, Chai JD. TAO-DFT with the Polarizable Continuum Model. Nanomaterials (Basel, Switzerland). 13. PMID 37242010 DOI: 10.3390/nano13101593 |
0.408 |
|
| 2022 |
Chen CC, Chai JD. Electronic Properties of Hexagonal Graphene Quantum Rings from TAO-DFT. Nanomaterials (Basel, Switzerland). 12. PMID 36432229 DOI: 10.3390/nano12223943 |
0.4 |
|
| 2022 |
Chen BJ, Chai JD. TAO-DFT fictitious temperature made simple. Rsc Advances. 12: 12193-12210. PMID 35481082 DOI: 10.1039/d2ra01632j |
0.415 |
|
| 2021 |
Seenithurai S, Chai JD. Electronic Properties of Carbon Nanobelts Predicted by Thermally-Assisted-Occupation DFT. Nanomaterials (Basel, Switzerland). 11. PMID 34578540 DOI: 10.3390/nano11092224 |
0.378 |
|
| 2021 |
Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, ... ... Chai JD, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522 |
0.456 |
|
| 2021 |
Khandy SA, Chai J. Strain engineering of electronic structure, phonon, and thermoelectric properties of p-type half-Heusler semiconductor Journal of Alloys and Compounds. 850: 156615. DOI: 10.1016/J.Jallcom.2020.156615 |
0.404 |
|
| 2020 |
Li S, Chai JD. TAO-DFT-Based Molecular Dynamics. Frontiers in Chemistry. 8: 589432. PMID 33251184 DOI: 10.3389/fchem.2020.589432 |
0.412 |
|
| 2020 |
Yeh SH, Manjanath A, Cheng YC, Chai JD, Hsu CP. Excitation energies from thermally assisted-occupation density functional theory: Theory and computational implementation. The Journal of Chemical Physics. 153: 084120. PMID 32872866 DOI: 10.1063/1.5140243 |
0.69 |
|
| 2020 |
Seenithurai S, Chai JD. TAO-DFT investigation of electronic properties of linear and cyclic carbon chains. Scientific Reports. 10: 13133. PMID 32753715 DOI: 10.1038/S41598-020-70023-Z |
0.375 |
|
| 2020 |
Huang HJ, Seenithurai S, Chai JD. TAO-DFT Study on the Electronic Properties of Diamond-Shaped Graphene Nanoflakes. Nanomaterials (Basel, Switzerland). 10. PMID 32630573 DOI: 10.3390/Nano10061236 |
0.463 |
|
| 2020 |
Meer Rv, Chai J. Approximate density matrix functionals applied to hetero-atomic bond dissociation European Physical Journal B. 93: 1-12. DOI: 10.1140/Epjb/E2020-10202-7 |
0.479 |
|
| 2020 |
Khandy SA, Chai J. Thermoelectric properties, phonon, and mechanical stability of new half-metallic quaternary Heusler alloys: FeRhCrZ (Z = Si and Ge) Journal of Applied Physics. 127: 165102. DOI: 10.1063/1.5139072 |
0.38 |
|
| 2020 |
Ahmad Khandy S, Chai J. Robust stability, half-metallic ferrimagnetism and thermoelectric properties of new quaternary Heusler material: A first principles approach Journal of Magnetism and Magnetic Materials. 502: 166562. DOI: 10.1016/J.Jmmm.2020.166562 |
0.411 |
|
| 2019 |
Deng Q, Chai JD. Electronic Properties of Triangle-Shaped Graphene Nanoflakes from TAO-DFT. Acs Omega. 4: 14202-14210. PMID 31508542 DOI: 10.1021/acsomega.9b01259 |
0.402 |
|
| 2019 |
Xuan F, Chai JD, Su H. Local Density Approximation for the Short-Range Exchange Free Energy Functional. Acs Omega. 4: 7675-7683. PMID 31459859 DOI: 10.1021/acsomega.9b00303 |
0.431 |
|
| 2019 |
Seenithurai S, Chai JD. Electronic Properties of Linear and Cyclic Boron Nanoribbons from Thermally-Assisted-Occupation Density Functional Theory. Scientific Reports. 9: 12139. PMID 31431672 DOI: 10.1038/S41598-019-48560-Z |
0.381 |
|
| 2019 |
Chung JH, Chai JD. Electronic Properties of Möbius Cyclacenes Studied by Thermally-Assisted-Occupation Density Functional Theory. Scientific Reports. 9: 2907. PMID 30814641 DOI: 10.1038/S41598-019-39524-4 |
0.465 |
|
| 2019 |
Khandy SA, Chai J. Novel half-metallic L21 structured full-Heusler compound for promising spintronic applications: A DFT-based computer simulation Journal of Magnetism and Magnetic Materials. 487: 165289. DOI: 10.1016/J.Jmmm.2019.165289 |
0.422 |
|
| 2018 |
Yeh CN, Wu C, Su H, Chai JD. Electronic properties of the coronene series from thermally-assisted-occupation density functional theory. Rsc Advances. 8: 34350-34358. PMID 35548596 DOI: 10.1039/c8ra01336e |
0.403 |
|
| 2018 |
Vikramaditya T, Chai JD, Lin ST. Impact of Non-Empirically Tuning the Range-Separation Parameter of Long-Range Corrected Hybrid Functionals on Ionization Potentials, Electron Affinities, and Fundamental Gaps. Journal of Computational Chemistry. PMID 30251265 DOI: 10.1002/Jcc.25575 |
0.457 |
|
| 2018 |
Seenithurai S, Chai JD. Electronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFT. Scientific Reports. 8: 13538. PMID 30202018 DOI: 10.1038/S41598-018-31947-9 |
0.458 |
|
| 2018 |
Yeh C, Wu C, Su H, Chai J. Electronic properties of the coronene series from thermally-assisted-occupation density functional theory Rsc Advances. 8: 34350-34358. DOI: 10.1039/C8Ra01336E |
0.437 |
|
| 2017 |
Seenithurai S, Chai JD. Effect of Li Termination on the Electronic and Hydrogen Storage Properties of Linear Carbon Chains: A TAO-DFT Study. Scientific Reports. 7: 4966. PMID 28694445 DOI: 10.1038/S41598-017-05202-6 |
0.434 |
|
| 2017 |
Chai JD. Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes. The Journal of Chemical Physics. 146: 044102. PMID 28147520 DOI: 10.1063/1.4974163 |
0.526 |
|
| 2017 |
Lin C, Hui K, Chung J, Chai J. Self-consistent determination of the fictitious temperature in thermally-assisted-occupation density functional theory Rsc Adv.. 7: 50496-50507. DOI: 10.1039/C7Ra10241K |
0.41 |
|
| 2016 |
Wang CW, Hui K, Chai JD. Short- and long-range corrected hybrid density functionals with the D3 dispersion corrections. The Journal of Chemical Physics. 145: 204101. PMID 27908104 DOI: 10.1063/1.4967814 |
0.447 |
|
| 2016 |
Wu CS, Lee PY, Chai JD. Electronic Properties of Cyclacenes from TAO-DFT. Scientific Reports. 6: 37249. PMID 27853249 DOI: 10.1038/Srep37249 |
0.509 |
|
| 2016 |
Seenithurai S, Chai JD. Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT Study. Scientific Reports. 6: 33081. PMID 27609626 DOI: 10.1038/Srep33081 |
0.467 |
|
| 2016 |
Yeh CN, Chai JD. Role of Kekulé and Non-Kekulé Structures in the Radical Character of Alternant Polycyclic Aromatic Hydrocarbons: A TAO-DFT Study. Scientific Reports. 6: 30562. PMID 27457289 DOI: 10.1038/Srep30562 |
0.444 |
|
| 2016 |
Hui K, Chai JD. SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters. The Journal of Chemical Physics. 144: 044114. PMID 26827209 DOI: 10.1063/1.4940734 |
0.49 |
|
| 2016 |
Chen YT, Hui K, Chai JD. The van der Waals interactions in rare-gas dimers: the role of interparticle interactions. Physical Chemistry Chemical Physics : Pccp. PMID 26738722 DOI: 10.1039/C5Cp06317E |
0.459 |
|
| 2016 |
Yeh CN, Lee PY, Chai JD. Electronic and optical properties of the narrowest armchair graphene nanoribbons studied by density functional methods Australian Journal of Chemistry. 69: 960-968. DOI: 10.1071/Ch16187 |
0.475 |
|
| 2016 |
Sun HL, Peng WT, Chai JD. Assessment of the LFAs-PBE exchange-correlation potential for high-order harmonic generation of aligned H2+ molecules Rsc Advances. 6: 33318-33325. DOI: 10.1039/C6Ra03713E |
0.466 |
|
| 2015 |
Wu CS, Chai JD. Electronic Properties of Zigzag Graphene Nanoribbons Studied by TAO-DFT. Journal of Chemical Theory and Computation. 11: 2003-11. PMID 26894252 DOI: 10.1021/Ct500999M |
0.534 |
|
| 2015 |
Lee JC, Chai JD, Lin ST. Assessment of density functional methods for exciton binding energies and related optoelectronic properties Rsc Advances. 5: 101370-101376. DOI: 10.1039/C5Ra20085G |
0.529 |
|
| 2015 |
Wu CS, Chai JD. Electronic properties of zigzag graphene nanoribbons studied by TAO-DFT Journal of Chemical Theory and Computation. 11: 2003-2011. DOI: 10.1021/ct500999m |
0.278 |
|
| 2014 |
Peng WT, Chai JD. Assessment of asymptotically corrected model potentials for charge-transfer-like excitations in oligoacenes. Physical Chemistry Chemical Physics : Pccp. 16: 21564-9. PMID 25188860 DOI: 10.1039/C4Cp02946A |
0.453 |
|
| 2014 |
Chai JD. Thermally-assisted-occupation density functional theory with generalized-gradient approximations. The Journal of Chemical Physics. 140: 18A521. PMID 24832329 DOI: 10.1063/1.4867532 |
0.548 |
|
| 2014 |
Li HC, Chai JD, Tsai MK. Assessment of dispersion-improved exchange-correlation functionals for the simulation of CO2 binding by alcoholamines International Journal of Quantum Chemistry. 114: 805-812. DOI: 10.1002/qua.24670 |
0.269 |
|
| 2013 |
Lin YS, Li GD, Mao SP, Chai JD. Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections. Journal of Chemical Theory and Computation. 9: 263-72. PMID 26589028 DOI: 10.1021/Ct300715S |
0.453 |
|
| 2013 |
Tsai CW, Su YC, Li GD, Chai JD. Assessment of density functional methods with correct asymptotic behavior. Physical Chemistry Chemical Physics : Pccp. 15: 8352-61. PMID 23619978 DOI: 10.1039/C3Cp50441G |
0.517 |
|
| 2013 |
Chai JD, Chen PT. Restoration of the derivative discontinuity in Kohn-Sham density functional theory: an efficient scheme for energy gap correction. Physical Review Letters. 110: 033002. PMID 23373919 DOI: 10.1103/Physrevlett.110.033002 |
0.483 |
|
| 2013 |
Sumida K, Stück D, Mino L, Chai JD, Bloch ED, Zavorotynska O, Murray LJ, Dinc? M, Chavan S, Bordiga S, Head-Gordon M, Long JR. Impact of metal and anion substitutions on the hydrogen storage properties of M-BTT metal-organic frameworks. Journal of the American Chemical Society. 135: 1083-91. PMID 23244036 DOI: 10.1021/Ja310173E |
0.525 |
|
| 2013 |
Pan CR, Fang PT, Chai JD. Asymptotic correction schemes for semilocal exchange-correlation functionals Physical Review a - Atomic, Molecular, and Optical Physics. 87. DOI: 10.1103/Physreva.87.052510 |
0.422 |
|
| 2012 |
Pan PR, Lin YS, Tsai MK, Kuo JL, Chai JD. Assessment of density functional approximations for the hemibonded structure of the water dimer radical cation. Physical Chemistry Chemical Physics : Pccp. 14: 10705-12. PMID 22739532 DOI: 10.1039/c2cp41116d |
0.373 |
|
| 2012 |
Li JH, Chai JD, Guo GY, Hayashi M. 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. Physical Chemistry Chemical Physics : Pccp. 14: 9092-103. PMID 22641198 DOI: 10.1039/C2Cp23676A |
0.408 |
|
| 2012 |
Lin YS, Tsai CW, Li GD, Chai JD. Long-range corrected hybrid meta-generalized-gradient approximations with dispersion corrections. The Journal of Chemical Physics. 136: 154109. PMID 22519317 DOI: 10.1063/1.4704370 |
0.525 |
|
| 2012 |
Chai JD. Density functional theory with fractional orbital occupations. The Journal of Chemical Physics. 136: 154104. PMID 22519312 DOI: 10.1063/1.3703894 |
0.536 |
|
| 2012 |
Pan PR, Lin YS, Tsai MK, Kuo JL, Chai JD. Assessment of density functional approximations for the hemibonded structure of the water dimer radical cation Physical Chemistry Chemical Physics. 14: 10705-10712. DOI: 10.1039/c2cp41116d |
0.31 |
|
| 2012 |
Chai JD, Mao SP. Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functional Chemical Physics Letters. 538: 121-125. DOI: 10.1016/J.Cplett.2012.04.045 |
0.527 |
|
| 2011 |
Li JH, Chai JD, Guo GY, Hayashi M. The quantified NTO analysis for the electronic excitations of molecular many-body systems Chemical Physics Letters. 514: 362-367. DOI: 10.1016/j.cplett.2011.08.066 |
0.329 |
|
| 2009 |
Chai JD, Head-Gordon M. Long-range corrected double-hybrid density functionals. The Journal of Chemical Physics. 131: 174105. PMID 19894996 DOI: 10.1063/1.3244209 |
0.618 |
|
| 2009 |
Parkhill JA, Chai JD, Dutoi AD, Head-Gordon M. The exchange energy of a uniform electron gas experiencing a new, flexible range separation Chemical Physics Letters. 478: 283-286. DOI: 10.1016/J.Cplett.2009.07.052 |
0.761 |
|
| 2009 |
Chai JD, Lignères VL, Ho G, Carter EA, Weeks JD. Orbital-free density functional theory: Linear scaling methods for kinetic potentials, and applications to solid Al and Si Chemical Physics Letters. 473: 263-267. DOI: 10.1016/J.Cplett.2009.03.064 |
0.629 |
|
| 2008 |
Chai JD, Head-Gordon M. Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections. Physical Chemistry Chemical Physics : Pccp. 10: 6615-20. PMID 18989472 DOI: 10.1039/B810189B |
0.582 |
|
| 2008 |
Benighaus T, DiStasio RA, Lochan RC, Chai JD, Head-Gordon M. Semiempirical double-hybrid density functional with improved description of long-range correlation. The Journal of Physical Chemistry. A. 112: 2702-12. PMID 18318517 DOI: 10.1021/Jp710439W |
0.791 |
|
| 2008 |
Chai JD, Head-Gordon M. Systematic optimization of long-range corrected hybrid density functionals. The Journal of Chemical Physics. 128: 084106. PMID 18315032 DOI: 10.1063/1.2834918 |
0.595 |
|
| 2008 |
Chai JD, Head-Gordon M. Optimal operators for Hartree-Fock exchange from long-range corrected hybrid density functionals Chemical Physics Letters. 467: 176-178. DOI: 10.1016/J.Cplett.2008.10.070 |
0.557 |
|
| 2007 |
Chai JD, Weeks JD. Orbital-free density functional theory: Kinetic potentials and ab initio local pseudopotentials Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/Physrevb.75.205122 |
0.663 |
|
| 2004 |
Chai JD, Weeks JD. Modified statistical treatment of kinetic energy in the Thomas-Fermi model Journal of Physical Chemistry B. 108: 6870-6876. DOI: 10.1021/Jp037716B |
0.632 |
|
| 2003 |
Chai JD, Stroud D, Hafner J, Kresse G. Dynamic structure factor of liquid and amorphous Ge from ab initio simulations Physical Review B - Condensed Matter and Materials Physics. 67: 1042051-10420510. DOI: 10.1103/Physrevb.67.104205 |
0.595 |
|
| 2001 |
Chai JD, Barabash SV, Stroud D. Simple model for the variation of superfluid density with Zn concentration in YBa2Cu3O7-δ Physica C: Superconductivity and Its Applications. 366: 13-22. DOI: 10.1016/S0921-4534(01)00931-5 |
0.755 |
|
| Show low-probability matches. |
