John S. Sears - Publications

Affiliations: 
Georgia Institute of Technology, Atlanta, GA 
Area:
Computational and theoretical chemistry

42 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
2015 Hawk JA, Cheng TL, Sears JS, Jablonski PD, Wen YH. Gamma Prime Stability in Haynes 282: Theoretical and Experimental Considerations Journal of Materials Engineering and Performance. 24: 4171-4181. DOI: 10.1007/s11665-015-1711-y  1
2015 Licavoli JJ, Gao MC, Sears JS, Jablonski PD, Hawk JA. Microstructure and Mechanical Behavior of High-Entropy Alloys Journal of Materials Engineering and Performance. 24: 3685-3698. DOI: 10.1007/s11665-015-1679-7  1
2015 Rozman KA, Kruzic JJ, Sears JS, Hawk JA. Fatigue Crack Growth Mechanisms for Nickel-based Superalloy Haynes 282 at 550-750 °C Journal of Materials Engineering and Performance. 24: 3699-3707. DOI: 10.1007/s11665-015-1678-8  1
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  0.64
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  1
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  1
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  1
2014 Wen YH, Cheng TL, Jablonski PD, Sears J, Hawk JA. Stability of gamma prime in H282: Theoretical and experimental consideration 8th International Symposium On Superalloy 718 and Derivatives 2014. 361-378.  1
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  0.64
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  0.64
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  1
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  1
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  1
2013 Jablonski PD, Sears JS. The impact of alloy chemistry on the formation of a silicon-rich subscale on two classes of ferritic steels Journal of Power Sources. 228: 141-150. DOI: 10.1016/j.jpowsour.2012.11.107  1
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  1
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  0.64
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  1
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  1
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  1
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  0.64
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  0.64
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  0.64
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  1
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  1
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  1
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  1
2011 Doǧan ON, Chen S, Song X, Sears J. Structurally modulated precipitates in a refractory Cr-V alloy Journal of Alloys and Compounds. 509: 6556-6560. DOI: 10.1016/j.jallcom.2011.03.146  1
2011 Haske W, Kim SJ, Cai D, Najafabadi EM, Fuentes-Hernandez C, Kippelen B, Leroy J, Zuniga C, Zhang Y, Scarpaci A, Li H, Zhu L, Sears JS, Barlow S, Brédas JL, et al. Efficient green and blue electrophosphorescent light-emitting diodes using a combination of solution- and vacuum-processed materials Optics Infobase Conference Papers 1
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  1
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  1
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  0.64
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  1
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  1
2010 Jablonski PD, Cowen CJ, Sears JS. Exploration of alloy 441 chemistry for solid oxide fuel cell interconnect application Journal of Power Sources. 195: 813-820. DOI: 10.1016/j.jpowsour.2009.08.023  1
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  1
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  1
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  1
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.  1
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  1
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  1
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  1
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  1
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