Qin Wu, Ph.D. - Publications

2004 Duke University, Durham, NC 
quantum mechanical simulations of biological systems and nanostructures

47 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

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  0.343
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  0.334
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  0.313
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  0.335
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  0.345
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  0.346
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  0.311
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  0.315
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  0.384
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  0.375
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  0.308
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  0.364
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  0.332
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  0.383
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  0.31
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  0.312
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  0.451
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  0.67
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  0.358
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  0.34
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  0.319
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  0.327
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  0.677
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  0.423
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  0.383
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  0.4
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  0.709
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  0.417
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  0.389
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  0.435
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  0.423
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  0.322
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  0.437
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  0.422
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  0.454
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  0.604
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  0.603
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  0.458
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  0.495
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  0.646
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  0.51
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  0.555
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  0.585
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  0.685
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  0.606
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  0.589
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  0.568
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