Year |
Citation |
Score |
2020 |
Pei Z, Yang J, Deng J, Mao Y, Wu Q, Yang Z, Wang B, Aikens CM, Liang W, Shao Y. Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations. Physical Chemistry Chemical Physics : Pccp. PMID 33216085 DOI: 10.1039/d0cp04207b |
0.328 |
|
2020 |
Liu M, Hybertsen MS, Wu Q. A Physical Model for Understanding the Activation of MoS2 Basal-plane Sulfur Atoms for the Hydrogen Evolution Reaction. Angewandte Chemie (International Ed. in English). PMID 32421919 DOI: 10.1002/Anie.202003091 |
0.328 |
|
2020 |
Liu M, Shao Y, Wu Q. Charge reduction in ions in the ionic liquid 1-ethy-2,3-dimethylimidazolium bis(trifluoromethanesulfonyl)imide on the Au(111) surface Theoretical Chemistry Accounts. 139: 1-9. DOI: 10.1007/S00214-019-2527-X |
0.307 |
|
2019 |
Zhang J, Tian X, Liu M, Guo H, Zhou J, Fang Q, Liu Z, Wu Q, Lou J. Cobalt Modulated Mo-Dinitrogen Interaction in MoS2 for Catalyzing Ammonia Synthesis. Journal of the American Chemical Society. PMID 31701745 DOI: 10.1021/Jacs.9B02501 |
0.33 |
|
2019 |
Kottwitz M, Li Y, Palomino RM, Liu Z, Wang G, Wu Q, Huang J, Timoshenko J, Senanayake SD, Balasubramanian M, Lu D, Nuzzo RG, Frenkel AI. Local Structure and Electronic State of Atomically Dispersed Pt Supported on Nanosized CeO2 Acs Catalysis. 9: 8738-8748. DOI: 10.1021/Acscatal.9B02083 |
0.339 |
|
2018 |
Shih FY, Choi D, Wu Q, Nam CY, Grubbs RB. ipso-Arylative Ring-opening Polymerization as a Route to Electron-deficient Conjugated Polymers. Angewandte Chemie (International Ed. in English). PMID 30428162 DOI: 10.1002/Anie.201809610 |
0.34 |
|
2018 |
Hu J, Xu K, Shen L, Wu Q, He G, Wang JY, Pei J, Xia J, Sfeir MY. New insights into the design of conjugated polymers for intramolecular singlet fission. Nature Communications. 9: 2999. PMID 30065295 DOI: 10.1038/S41467-018-05389-W |
0.307 |
|
2017 |
He W, Livshits MY, Dickie DA, Zhang Z, Mejiaortega LE, Rack JJ, Wu Q, Qin Y. "Roller-Wheel" Pt-Containing Small Molecules and the Impact of "Rollers" on Material Crystallinity, Electronic Properties and Solar Cell Performance. Journal of the American Chemical Society. PMID 28731343 DOI: 10.1021/Jacs.7B05801 |
0.311 |
|
2017 |
Huang J, Mei Y, Koenig G, Simmonett AC, Pickard FC, Wu Q, Wang LP, MacKerell AD, Brooks BR, Shao Y. An Estimation of Hybrid Quantum Mechanical Molecular Mechanical (QM/MM) Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches. Journal of Chemical Theory and Computation. PMID 28081366 DOI: 10.1021/Acs.Jctc.6B01125 |
0.376 |
|
2017 |
Chen HC, Sreearunothai P, Cook AR, Asaoka S, Wu Q, Miller JR. Chain Length Dependence of Energies of Electron and Triplet Polarons in Oligofluorenes The Journal of Physical Chemistry C. 121: 5959-5967. DOI: 10.1021/Acs.Jpcc.7B00099 |
0.367 |
|
2016 |
Wu Q, Zaikowski L, Kaur P, Asaoka S, Gelfond C, Miller JR. Multiply Reduced Oligofluorenes: Their Nature and Pairing with THF-Solvated Sodium Ions Journal of Physical Chemistry C. 120: 16489-16499. DOI: 10.1021/Acs.Jpcc.6B05115 |
0.303 |
|
2015 |
Wu Q, Van Voorhis T. Constrained Density Functional Theory and Its Application in Long-Range Electron Transfer. Journal of Chemical Theory and Computation. 2: 765-74. PMID 26626681 DOI: 10.1021/ct0503163 |
0.349 |
|
2015 |
Busby E, Xia J, Low JZ, Wu Q, Hoy J, Campos LM, Sfeir MY. Fast Singlet Exciton Decay in Push-Pull Molecules Containing Oxidized Thiophenes. The Journal of Physical Chemistry. B. 119: 7644-50. PMID 25654490 DOI: 10.1021/Jp511704R |
0.328 |
|
2015 |
Wu Q. Inherent Driving Force for Charge Separation in Curved Stacks of Oligothiophenes. The Journal of Physical Chemistry. B. 119: 7321-7. PMID 25608709 DOI: 10.1021/Jp510866C |
0.374 |
|
2015 |
Busby E, Xia J, Wu Q, Low JZ, Song R, Miller JR, Zhu XY, Campos LM, Sfeir MY. A design strategy for intramolecular singlet fission mediated by charge-transfer states in donor-acceptor organic materials. Nature Materials. 14: 426-33. PMID 25581625 DOI: 10.1038/Nmat4175 |
0.306 |
|
2015 |
Zaikowski L, Mauro G, Bird M, Karten B, Asaoka S, Wu Q, Cook AR, Miller JR. Charge Transfer Fluorescence and 34 nm Exciton Diffusion Length in Polymers with Electron Acceptor End Traps. The Journal of Physical Chemistry. B. 119: 7231-41. PMID 25531034 DOI: 10.1021/Jp510095P |
0.307 |
|
2014 |
Wu Q. Variational nature of the frozen density energy in density-based energy decomposition analysis and its application to torsional potentials. The Journal of Chemical Physics. 140: 244109. PMID 24985620 DOI: 10.1063/1.4884961 |
0.439 |
|
2014 |
Zhou N, Lu Z, Wu Q, Zhang Y. Improved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis. The Journal of Chemical Physics. 140: 214117. PMID 24908000 DOI: 10.1063/1.4881255 |
0.662 |
|
2014 |
Shao N, Wu Q. Charge self-localization in π-conjugated polymers by long range corrected hybrid functionals. Physical Chemistry Chemical Physics : Pccp. 16: 6700-8. PMID 24584767 DOI: 10.1039/C3Cp54515F |
0.351 |
|
2013 |
Rodovsky DB, Peet J, Shao N, Azoulay JD, Bazan GC, Drolet N, Wu Q, Sfeir MY. Quantifying the relationship between the maximum achievable voltage and current levels in low-bandgap polymer photovoltaics Journal of Physical Chemistry C. 117: 25955-25960. DOI: 10.1021/Jp410234U |
0.334 |
|
2012 |
Zaikowski L, Kaur P, Gelfond C, Selvaggio E, Asaoka S, Wu Q, Chen HC, Takeda N, Cook AR, Yang A, Rosanelli J, Miller JR. Polarons, bipolarons, and side-by-side polarons in reduction of oligofluorenes. Journal of the American Chemical Society. 134: 10852-63. PMID 22668351 DOI: 10.1021/Ja301494N |
0.314 |
|
2012 |
Klivansky LM, Hanifi D, Koshkakaryan G, Holycross DR, Gorski EK, Wu Q, Chai M, Liu Y. A complementary disk-shaped π electron donor–acceptor pair with high binding affinity Chemical Science. 3: 2009. DOI: 10.1039/C2Sc20241G |
0.321 |
|
2011 |
Lu Z, Zhou N, Wu Q, Zhang Y. Directional Dependence of Hydrogen Bonds: a Density-based Energy Decomposition Analysis and Its Implications on Force Field Development. Journal of Chemical Theory and Computation. 7: 4038-4049. PMID 22267958 DOI: 10.1021/Ct2003226 |
0.668 |
|
2011 |
Nafziger J, Wu Q, Wasserman A. Molecular binding energies from partition density functional theory. The Journal of Chemical Physics. 135: 234101. PMID 22191858 DOI: 10.1063/1.3667198 |
0.412 |
|
2010 |
Ding F, Wang H, Wu Q, Van Voorhis T, Chen S, Konopelski JP. Computational study of bridge-assisted intervalence electron transfer. The Journal of Physical Chemistry. A. 114: 6039-46. PMID 20429534 DOI: 10.1021/Jp912049P |
0.375 |
|
2010 |
Van Voorhis T, Kowalczyk T, Kaduk B, Wang LP, Cheng CL, Wu Q. The diabatic picture of electron transfer, reaction barriers, and molecular dynamics. Annual Review of Physical Chemistry. 61: 149-70. PMID 20055670 DOI: 10.1146/Annurev.Physchem.012809.103324 |
0.391 |
|
2009 |
Wu Q, Ayers PW, Zhang Y. Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies. The Journal of Chemical Physics. 131: 164112. PMID 19894932 DOI: 10.1063/1.3253797 |
0.701 |
|
2009 |
Wu Q, Kaduk B, Van Voorhis T. Constrained density functional theory based configuration interaction improves the prediction of reaction barrier heights. The Journal of Chemical Physics. 130: 034109. PMID 19173512 DOI: 10.1063/1.3059784 |
0.408 |
|
2009 |
Cheng CL, Wu Q, Van Voorhis T. Rydberg energies using excited state density functional theory. The Journal of Chemical Physics. 129: 124112. PMID 19045011 DOI: 10.1063/1.2977989 |
0.38 |
|
2008 |
Vydrov OA, Wu Q, Van Voorhis T. Self-consistent implementation of a nonlocal van der Waals density functional with a Gaussian basis set. The Journal of Chemical Physics. 129: 014106. PMID 18624469 DOI: 10.1063/1.2948400 |
0.424 |
|
2008 |
Wu Q, Cheng CL, Van Voorhis T. Configuration interaction based on constrained density functional theory: a multireference method. The Journal of Chemical Physics. 127: 164119. PMID 17979331 DOI: 10.1063/1.2800022 |
0.413 |
|
2007 |
Rudra I, Wu Q, Van Voorhis T. Predicting exchange coupling constants in frustrated molecular magnets using density functional theory. Inorganic Chemistry. 46: 10539-48. PMID 17999488 DOI: 10.1021/Ic700871F |
0.317 |
|
2007 |
Wu Q, Van Voorhis T. Extracting electron transfer coupling elements from constrained density functional theory. The Journal of Chemical Physics. 125: 164105. PMID 17092061 DOI: 10.1063/1.2360263 |
0.426 |
|
2007 |
Rudra I, Wu Q, Van Voorhis T. Accurate magnetic exchange couplings in transition-metal complexes from constrained density-functional theory. The Journal of Chemical Physics. 124: 024103. PMID 16422567 DOI: 10.1063/1.2145878 |
0.412 |
|
2006 |
Wu Q, Voorhis TV. Direct Calculation of Electron Transfer Parameters through Constrained Density Functional Theory Journal of Physical Chemistry A. 110: 9212-9218. PMID 16854035 DOI: 10.1021/Jp061848Y |
0.442 |
|
2005 |
Wu Q, Cohen AJ, Yang W. Analytic energy gradients of the optimized effective potential method. The Journal of Chemical Physics. 123: 134111. PMID 16223279 DOI: 10.1063/1.1989310 |
0.593 |
|
2005 |
Mori-Sánchez P, Wu Q, Yang W. Orbital-dependent correlation energy in density-functional theory based on a second-order perturbation approach: success and failure. The Journal of Chemical Physics. 123: 62204. PMID 16122290 DOI: 10.1063/1.1904584 |
0.592 |
|
2005 |
Wu Q, Van Voorhis T. Direct optimization method to study constrained systems within density-functional theory Physical Review A. 72. DOI: 10.1103/Physreva.72.024502 |
0.445 |
|
2005 |
Wu Q, Cohen AJ, Yang * W. Excitation energies from time-dependent density functional theory with accurate exchange-correlation potentials Molecular Physics. 103: 711-717. DOI: 10.1080/0026897051234267 |
0.481 |
|
2004 |
Yang W, Ayers PW, Wu Q. Potential functionals: dual to density functionals and solution to the v-representability problem. Physical Review Letters. 92: 146404. PMID 15089563 DOI: 10.1103/Physrevlett.92.146404 |
0.639 |
|
2004 |
Cohen AJ, Wu Q, Yang W. Calculation of nuclear magnetic resonance shielding constants using potential-based methods Chemical Physics Letters. 399: 84-88. DOI: 10.1016/J.Cplett.2004.09.112 |
0.502 |
|
2003 |
WU Q, YANG W. ALGEBRAIC EQUATION AND ITERATIVE OPTIMIZATION FOR THE OPTIMIZED EFFECTIVE POTENTIAL IN DENSITY FUNCTIONAL THEORY Journal of Theoretical and Computational Chemistry. 2: 627-638. DOI: 10.1142/S0219633603000690 |
0.546 |
|
2003 |
Mori-Sánchez P, Wu Q, Yang W. Accurate polymer polarizabilities with exact exchange density-functional theory The Journal of Chemical Physics. 119: 11001-11004. DOI: 10.1063/1.1630011 |
0.575 |
|
2003 |
Wu Q, Ayers PW, Yang W. Density-functional theory calculations with correct long-range potentials The Journal of Chemical Physics. 119: 2978-2990. DOI: 10.1063/1.1590631 |
0.677 |
|
2003 |
Wu Q, Yang W. A direct optimization method for calculating density functionals and exchange–correlation potentials from electron densities The Journal of Chemical Physics. 118: 2498. DOI: 10.1063/1.1535422 |
0.594 |
|
2002 |
Yang W, Wu Q. Direct method for optimized effective potentials in density-functional theory. Physical Review Letters. 89: 143002. PMID 12366042 DOI: 10.1103/Physrevlett.89.143002 |
0.578 |
|
2002 |
Wu Q, Yang W. Empirical correction to density functional theory for van der Waals interactions The Journal of Chemical Physics. 116: 515-524. DOI: 10.1063/1.1424928 |
0.558 |
|
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