| Year |
Citation |
Score |
| 2019 |
Li H, Hong M, Scarpaci A, He X, Risko C, Sears JS, Barlow S, Winget P, Marder SR, Kim D, Brédas J. Chemical Stabilities of the Lowest Triplet State in Aryl Sulfones and Aryl Phosphine Oxides Relevant to OLED Applications Chemistry of Materials. 31: 1507-1519. DOI: 10.1021/Acs.Chemmater.8B04235 |
0.648 |
|
| 2017 |
Sutton C, Tummala NR, Kemper T, Aziz SG, Sears J, Coropceanu V, Brédas JL. Understanding the effects of electronic polarization and delocalization on charge-transport levels in oligoacene systems. The Journal of Chemical Physics. 146: 224705. PMID 29166056 DOI: 10.1063/1.4984783 |
0.72 |
|
| 2014 |
Zhang CR, Sears JS, Yang B, Aziz SG, Coropceanu V, Brédas JL. Theoretical Study of the Local and Charge-Transfer Excitations in Model Complexes of Pentacene-C60 Using Tuned Range-Separated Hybrid Functionals. Journal of Chemical Theory and Computation. 10: 2379-88. PMID 26580758 DOI: 10.1021/Ct500259M |
0.585 |
|
| 2014 |
Sutton C, Körzdörfer T, Gray MT, Brunsfeld M, Parrish RM, Sherrill CD, Sears JS, Brédas JL. Accurate description of torsion potentials in conjugated polymers using density functionals with reduced self-interaction error. The Journal of Chemical Physics. 140: 054310. PMID 24511943 DOI: 10.1063/1.4863218 |
0.75 |
|
| 2014 |
Zhang CR, Coropceanu V, Sears JS, Brédas JL. Vibronic coupling in the ground state of oligoacene cations: The performance of range-separated hybrid density functionals Journal of Physical Chemistry C. 118: 154-158. DOI: 10.1021/Jp4095326 |
0.548 |
|
| 2014 |
Zhang CR, Sears JS, Yang B, Aziz SG, Coropceanu V, Brédas JL. Theoretical study of the local and charge-transfer excitations in model complexes of pentacene-C60 using tuned range-separated hybrid functionals Journal of Chemical Theory and Computation. 10: 2379-2388. DOI: 10.1021/ct500259m |
0.437 |
|
| 2013 |
Sutton C, Sears JS, Coropceanu V, Brédas JL. Understanding the Density Functional Dependence of DFT-Calculated Electronic Couplings in Organic Semiconductors. The Journal of Physical Chemistry Letters. 4: 919-24. PMID 26291356 DOI: 10.1021/Jz3021292 |
0.741 |
|
| 2013 |
Li H, Winget P, Risko C, Sears JS, Brédas JL. Tuning the electronic and photophysical properties of heteroleptic iridium(III) phosphorescent emitters through ancillary ligand substitution: a theoretical perspective. Physical Chemistry Chemical Physics : Pccp. 15: 6293-302. PMID 23519059 DOI: 10.1039/C3Cp50631B |
0.642 |
|
| 2013 |
Li H, Winget P, Risko C, Sears JS, Brédas JL. Tuning the electronic and photophysical properties of heteroleptic iridium(iii) phosphorescent emitters through ancillary ligand substitution: A theoretical perspective Physical Chemistry Chemical Physics. 15: 6293-6302. DOI: 10.1039/c3cp50631b |
0.413 |
|
| 2013 |
Sutton C, Sears JS, Coropceanu V, Brédas JL. Understanding the density functional dependence of DFT-calculated electronic couplings in organic semiconductors Journal of Physical Chemistry Letters. 4: 919-924. DOI: 10.1021/jz3021292 |
0.496 |
|
| 2013 |
Ryno SM, Lee SR, Sears JS, Risko C, Brédas JL. Electronic polarization effects upon charge injection in oligoacene molecular crystals: Description via a polarizable force field Journal of Physical Chemistry C. 117: 13853-13860. DOI: 10.1021/Jp402991Z |
0.652 |
|
| 2012 |
Körzdörfer T, Parrish RM, Sears JS, Sherrill CD, Brédas JL. On the relationship between bond-length alternation and many-electron self-interaction error. The Journal of Chemical Physics. 137: 124305. PMID 23020329 DOI: 10.1063/1.4752431 |
0.678 |
|
| 2012 |
Pandey L, Doiron C, Sears JS, Brédas JL. Lowest excited states and optical absorption spectra of donor-acceptor copolymers for organic photovoltaics: a new picture emerging from tuned long-range corrected density functionals. Physical Chemistry Chemical Physics : Pccp. 14: 14243-8. PMID 22914764 DOI: 10.1039/C2Cp41724C |
0.561 |
|
| 2012 |
Körzdörfer T, Parrish RM, Marom N, Sears JS, Sherrill CD, Brédas JL. Assessment of the performance of tuned range-separated hybrid density functionals in predicting accurate quasiparticle spectra Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/Physrevb.86.205110 |
0.65 |
|
| 2012 |
Pandey L, Doiron C, Sears JS, Brédas JL. Lowest excited states and optical absorption spectra of donor-acceptor copolymers for organic photovoltaics: A new picture emerging from tuned long-range corrected density functionals Physical Chemistry Chemical Physics. 14: 14243-14248. DOI: 10.1039/c2cp41724c |
0.437 |
|
| 2012 |
Van Regemorter T, Guillaume M, Sini G, Sears JS, Geskin V, Brédas JL, Beljonne D, Cornil J. Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces Theoretical Chemistry Accounts. 131: 1-8. DOI: 10.1007/S00214-012-1273-0 |
0.698 |
|
| 2011 |
Sini G, Sears JS, Brédas JL. Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene-Tetracyanoquinodimethane (TTF-TCNQ) as a Model Case. Journal of Chemical Theory and Computation. 7: 602-9. PMID 26596294 DOI: 10.1021/Ct1005517 |
0.589 |
|
| 2011 |
Körzdörfer T, Sears JS, Sutton C, Brédas JL. Long-range corrected hybrid functionals for π-conjugated systems: dependence of the range-separation parameter on conjugation length. The Journal of Chemical Physics. 135: 204107. PMID 22128928 DOI: 10.1063/1.3663856 |
0.724 |
|
| 2011 |
Sears JS, Koerzdoerfer T, Zhang CR, Brédas JL. Communication: orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals. The Journal of Chemical Physics. 135: 151103. PMID 22029290 DOI: 10.1063/1.3656734 |
0.57 |
|
| 2011 |
Körzdörfer T, Sears JS, Sutton C, Brédas JL. Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length Journal of Chemical Physics. 135. DOI: 10.1063/1.3663856 |
0.429 |
|
| 2011 |
Sears JS, Koerzdoerfer T, Zhang CR, Brédas JL. Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals Journal of Chemical Physics. 135. DOI: 10.1063/1.3656734 |
0.476 |
|
| 2011 |
Sini G, Sears JS, Brédas JL. Evaluating the performance of DFT functionals in assessing the interaction energy and ground-state charge transfer of donor/acceptor complexes: Tetrathiafulvalene-tetracyanoquinodimethane (TTF-TCNQ) as a model case Journal of Chemical Theory and Computation. 7: 602-609. DOI: 10.1021/ct1005517 |
0.459 |
|
| 2011 |
Kim SJ, Leroy J, Zuniga C, Zhang Y, Zhu L, Sears JS, Barlow S, Brédas JL, Marder SR, Kippelen B. High-efficiency blue-green electrophosphorescent light-emitting devices using a bis-sulfone as host in the emitting layer Organic Electronics: Physics, Materials, Applications. 12: 1314-1318. DOI: 10.1016/J.Orgel.2011.04.015 |
0.435 |
|
| 2010 |
Appleton AL, Brombosz SM, Barlow S, Sears JS, Bredas JL, Marder SR, Bunz UH. Effects of electronegative substitution on the optical and electronic properties of acenes and diazaacenes. Nature Communications. 1: 91. PMID 20981019 DOI: 10.1038/Ncomms1088 |
0.503 |
|
| 2010 |
Takatani T, Sears JS, Sherrill CD. Assessing the performance of density functional theory for the electronic structure of metal-salens: the M06 suite of functionals and the d⁴-metals. The Journal of Physical Chemistry. A. 114: 11714-8. PMID 20942498 DOI: 10.1021/Jp1046084 |
0.693 |
|
| 2010 |
Sears JS, Chance RR, Brédas JL. Torsion potential in polydiacetylene: accurate computations on oligomers extrapolated to the polymer limit. Journal of the American Chemical Society. 132: 13313-9. PMID 20825183 DOI: 10.1021/Ja103769J |
0.471 |
|
| 2010 |
Sears JS, Chance RR, Brédas JL. Torsion potential in polydiacetylene: Accurate computations on oligomers extrapolated to the polymer limit Journal of the American Chemical Society. 132: 13313-13319. DOI: 10.1021/ja103769j |
0.33 |
|
| 2010 |
Marshall MS, Sears JS, Burns LA, Brédas JL, Sherrill CD. An error and efficiency analysis of approximations to Møller-Plesset perturbation theory Journal of Chemical Theory and Computation. 6: 3681-3687. DOI: 10.1021/Ct100468F |
0.706 |
|
| 2009 |
Takatani T, Sears JS, Sherrill CD. Assessing the performance of density functional theory for the electronic structure of metal-salens: the d6-metals. The Journal of Physical Chemistry. A. 113: 9231-6. PMID 19621915 DOI: 10.1021/Jp903865T |
0.702 |
|
| 2008 |
Sears JS, Sherrill CD. Assessing the performance of density functional theory for the electronic structure of metal-salens: the d2-metals. The Journal of Physical Chemistry. A. 112: 6741-52. PMID 18593130 DOI: 10.1021/jp802249n |
0.582 |
|
| 2008 |
Sears JS, Sherrill CD. Assessing the performance of density functional theory for the electronic structure of metal-salens: the 3d(0)-metals. The Journal of Physical Chemistry. A. 112: 3466-77. PMID 18338876 DOI: 10.1021/jp711595w |
0.568 |
|
| 2007 |
Sherrill CD, Dutta A, Abrams ML, Sears JS. Bond breaking in quantum chemistry: A comparison of single- and multi-reference methods Acs Symposium Series. 958: 75-88. |
0.677 |
|
| 2006 |
Sears JS, Sherrill CD. The electronic structure of oxo-Mn(salen): single-reference and multireference approaches. The Journal of Chemical Physics. 124: 144314. PMID 16626203 DOI: 10.1063/1.2187974 |
0.605 |
|
| 2005 |
Sears JS, Sherrill CD. On the choice of reference in multi-reference electronic structure theory: Minimal references for bond breaking Molecular Physics. 103: 803-814. DOI: 10.1080/00268970412331333023 |
0.546 |
|
| 2005 |
Sommer WJ, Yu K, Sears JS, Ji Y, Zheng X, Davis RJ, Sherrill CD, Jones CW, Week M. Investigations into the stability of tethered palladium(II) pincer complexes during heck catalysis Organometallics. 24: 4351-4361. DOI: 10.1021/Om048992V |
0.476 |
|
| 2003 |
Sears JS, Sherrill CD, Krylov AI. A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions? Journal of Chemical Physics. 118: 9084-9094. DOI: 10.1063/1.1568735 |
0.499 |
|
| Show low-probability matches. |