1. Yost S. R., Lee J., Wilson M. W. B., Wu T., McMahon D. P., Parkhurst R. R., Thompson N. J., Congreve D. N., Rao A., Johnson K., Sfeir M. Y., Bawendi M., Swager T. M., Friend R. H., Baldo M. A. and Van Voorhis T. (2014) A transferable model for singlet-fission kinetics. Nature Chem., 6:492-497. [link]
  2. Thompson N. J., Hontz E., Congreve D. N., Bahlke M. E., Reineke S., Van Voorhis T. and Baldo M. A. (2014) Nanostructured Singlet Fission Photovoltaics Subject to Triplet-Charge Annihilation. Adv. Mater., 26(9):1366-1371. [link]
  3. Kaduk B., Tsuchimochi T. and Van Voorhis T. (2014) Analytic energy gradients for constrained DFT-configuration interaction. J. Chem. Phys., 140:18A503. [link]
  4. Chaudhuri D., Sigmund E., Meyer A., Roeck L., Klemm P., Lautenschlager S., Schmid A., Yost, S. R., Van Voorhis T., Bange S., Hoeger S. and Lupton J. M. (2013) Metal-Free OLED Triplet Emitters by Side-Stepping Kasha's Rule. Angew. Chem. Int. Ed., 52(50):13449-13452. [link]
  5. Welborn M., Chen J. and Van Voorhis T. (2013) Densities of states for disordered systems from free probability. Phys. Rev. B, 88:205113. [link]
  6. Yost S. R., Kowalczyk T. and Van Voorhis T. (2013) A multireference perturbation method using non-orthogonal Hartree-Fock determinants for ground and excited states. J. Chem. Phys., 139:174104. [link]
  7. Wang L.-P., Tofan D., Chen J., Van Voorhis T. and Cummins C. C. (2013) A pathway to diphosphorus from the dissociation of photoexcited tetraphosphorus. RCS Adv., 3:23166-23171. [link]
  8. Davari N., Astran d P. O. and Van Voorhis T. (2013) Field dependent ionisation potential by constrained density functional theory. Mol. Phys., 111:1456-1461. [link]
  9. Zhukhovitskiy A. V., Mavros M. G., Van Voorhis T. and Johnson J. A. (2013) Addressable Carbene Anchors for Gold Surfaces. J. Am. Chem. Soc., 135:7418-7421. [link]
  10. Lee J., Jadhav P., Reusswig P. D., Yost S. R., Thompson N. J., Congreve D. N., Hontz E., Van Voorhis T. and Baldo M. A. (2013) Singlet Exciton Fission Photovoltaics. Acc. Chem. Res., 46:1300-1311. [link]
  11. Kowalczyk T., Tsuchimochi T., Chen P.-T., Top L. and Van Voorhis T. (2013) Excitation energies and Stokes shifts from a restricted open-shell Kohn-Sham approach. J. Chem. Phys., 138:164101. [link]
  12. Congreve D. N.*, Lee J.*, Thompson N. J.*, Hontz E., Yost S. R., Reusswig P. D., Bahlke M. E., Reineke S., Van Voorhis T. and Baldo M. A. (2013) External Quantum Efficiency Above 100% in a Singlet-Exciton-Fission-Based Organic Photovoltaic Cell. Science, 340(6130):334-337. [link]
  13. Yost S. R. and Van Voorhis T. (2013) Electrostatic Effects at Organic Semiconductor Interfaces: A Mechanism for "Cold" Exciton Breakup. J. Phys. Chem. C, 117(11):5617-5625. [link]
  14. Pavanello M., Van Voorhis T., Visscher L. and Neugebauer J. (2013) An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings. J. Chem. Phys., 138:054101. [link]
  15. McCarthy B. D., Hontz E. R., Yost S. R., Van Voorhis T. and Dinca, M. (2013) Charge Transfer or J-Coupling? Assignment of an Unexpected Red-Shifted Absorption Band in a Naphthalenediimide-Based Metal-Organic Framework. J. Phys. Chem. Lett., 4(3):453-458. [link]
  16. Wang L.-P., Chen J., and Van Voorhis T. (2013) Systematic Parametrization of Polarizable Force Fields from Quantum Chemistry Data. J. Chem. Theory Comput., 9(1):452-460. [link]
  17. Jadhav P. J., Brown P. R., Thompson N., Wunsch B., Mohanty A., Yost S. R., Hontz E., Van Voorhis T., Bawendi M. G., Bulovic V. and Baldo, M. A. (2012) Triplet exciton dissociation in singlet exciton fission photovoltaics. Adv. Mat., 24(46):6169-74. [link]
  18. Yost S. R., Hontz E., Yeganeh S., and Van Voorhis T. (2012) Triplet vs Singlet Energy Transfer in Organic Semiconductors: The Tortoise and the Hare. J. Phys. Chem. C, 116(33):17369-17377. [link]
  19. Chen J., Hontz E., Moix J., Welborn M., Van Voorhis T., Suarex A., Movassagh R., and Edelman A. (2012) Error Analysis of Free Probability Approximations to the Density of States of Disordered Systems. Phys. Rev. Lett., 109:36403. [link]
  20. Vydrov O. A. and Van Voorhis T. (2012) Benchmark Assessment of the Accuracy of Several van der Waals Density Functionals. J. Chem. Theory Comput., 8(6):1929-1934. [link]
  21. Wang L.-P. and Van Voorhis T. (2012) A Polarizable QM/MM Explicit Solvent Model for Computational Electrochemistry in Water. J. Chem. Theory Comput., 8(2):610-617. [link]
  22. Kaduk B., Kowalczyk T. and Van Voorhis, T. (2012) Constrained density functional theory. Chem. Rev., 112(1):321-70. [link]
  23. Kowalczyk T., Wang L.-P. and Van Voorhis T. (2011) Simulation of solution phase electron transfer in a compact donor-acceptor dyad. J. Phys. Chem. B, 115(42):12135-44. [link]
  24. Yeganeh S. and Van Voorhis T. (2011) Optimal diabatic bases via thermodynamic bounds. J. Chem. Phys., 135(10):104114. [link]
  25. Wang L.-P. and Van Voorhis T. (2011) Direct-Coupling O2 Bond Forming a Pathway in Cobalt Oxide Water Oxidation Catalysts. J. Phys. Chem. Lett., 2(17):2200-2204. [link]
  26. Yost S. R., Wang L. P. and Van Voorhis, T. (2011) Molecular Insight Into the Energy Levels at the Organic Donor/Acceptor Interface: A Quantum Mechanics/Molecular Mechanics Study. J. Phys. Chem. C, 115(29):14431-14436. [link]
  27. Difley S. and Van Voorhis T. (2011) Exciton/Charge-Transfer Electronic Couplings in Organic Semiconductors. J. Chem. Theory Comput., 7:594-601. [link]
  28. Kowalczyk T.*, Yost S. R.* and Van Voorhis T. (2011) Assessment of the $\Delta$SCF density functional theory approach for electronic excitations in organic dyes. J. Chem. Phys., 134(5):054128. [link]
  29. Vydrov O. A. and Van Voorhis T. (2010) Nonlocal van der Waals density functional: the simpler the better. J. Chem. Phys., 133(24):244103. [link]
  30. Wang L.-P. and Van Voorhis T. (2010) Hybrid ensembles for improved force matching. J. Chem. Phys., 133:231101. [link]
  31. Yeganeh S. and Van Voorhis T. (2010) Triplet Excitation Energy Transfer with Constrained Density Functional Theory. J. Phys. Chem. C, 114(48):20756-20763. [link]
  32. Kowalczyk T., Lin Z., and Van Voorhis T. (2010) Fluorescence quenching by photoinduced electron transfer in the Zn2+ sensor Zinpyr-1: A computational investigation. J. Phys. Chem. A, 114(38):10427-10434. [link]
  33. Kaduk B. and Van Voorhis, T. (2010) Conical intersections using constrained density functional theory-configuration interaction. J. Chem. Phys., 133:61102. [link]
  34. Lee J., Van-dewal K., Yost S. R., Bahlke M. E., Goris L., Baldo M. A., Manca J. V. and Van Voorhis T. (2010) Charge transfer state versus hot exciton dissociation in polymer-fullerene blended solar cells. J. Am. Chem. Soc., 132(34):11878-11880. [link]
  35. Vydrov O. A. and Van Voorhis T. (2010) Dispersion interactions from a local polarizability model. Phys. Rev. B, 81:062708. [link]
  36. Difley S., Wang L.-P., Yeganeh S., Yost S. R. and Van Voorhis T. (2010) Electronic properties of disordered organic semiconductors via QM/MM simulations. Acc. Chem. Res., 43(7):995-1004. [link]
  37. Vydrov O. A. and Van Voorhis T. (2010) Implementation and assessment of a simple nonlocal van der Waals density functional. J. Chem. Phys., 132(16):164113. [link]
  38. Wang L.-P., Wu Q. and Van Voorhis T. (2010) Acid-base mechanism for ruthenium water oxidation catalysts. Inorg. Chem., 49(10):4543-53. [link]
  39. Ding F., Wang H., Wu Q., Van Voorhis, T., Chen, S. and Konopelski, J. P. (2010) Computational Study of Bridge-Assisted Intervalence Electron Transfer. J. Phys. Chem. A, 114(19):6039-6046. [link]
  40. Van Voorhis T., Kowalczyk T., Kaduk B., Wang L.-P., Cheng C.-L. and Wu Q. (2010) The diabatic picture of electron transfer, reaction barriers, and molecular dynamics. Ann. Rev. Phys. Chem., 61(1):149-70. [link]
  41. Eshuis H. and Van Voorhis T. (2009) The influence of initial conditions on charge transfer dynamics. Phys. Chem. Chem. Phys., 11(44):10293-8. [link]
  42. Vydrov O. A. and Van Voorhis T. (2009) Nonlocal van der Waals Density Functional Made Simple. Phys. Rev. Lett., 103(6):063004. [link]
  43. Evans J. S., Vydrov O. A. and Van Voorhis T. (2009) Exchange and correlation in molecular wire conductance: Nonlocality is the key. J. Chem. Phys., 131(3):34106. [link]
  44. Evans J. S. and Van Voorhis T. (2009) Dynamic current suppression and gate voltage response in metal-molecule-metal junctions. Nano Lett., 9(7):2671-2675. [link]
  45. Vydrov, O. A. and Van Voorhis T. (2009) Improving the accuracy of the nonlocal van der Waals density functional with minimal empiricism. J. Chem. Phys., 130(10):104105. [link]
  46. Wu Q., Kaduk B. and Van Voorhis T. (2009) Constrained density functional theory based configuration interaction improves the prediction of reaction barrier heights. J. Chem. Phys., 130(3):034109. [link]
  47. Evans J. S., Cheng C.-L. and Van Voorhis T. (2008) Spin-charge separation in molecular wire conductance simulations. Phys. Rev. B, 78(16):165108. [link]
  48. Song X.-G., Wang H. and Van Voorhis T. (2008) A Langevin equation approach to electron transfer reactions in the diabatic basis. J. Chem. Phys., 129(14):144502. [link]
  49. Cheng C.-L., Wu Q. and Van Voorhis T. (2008) Rydberg energies using excited state density functional theory. J. Chem. Phys., 129(12):124112. [link]
  50. Vydrov O. A., Wu Q. and Van Voorhis T. (2008) Self-consistent implementation of a nonlocal van der Waals density functional with a Gaussian basis set. J. Chem. Phys., 129(1):14106. [link]
  51. Betley T. A., Wu Q., Van Voorhis T., and Nocera D. G. (2008) Electronic design criteria for O-O bond formation via metal oxo complexes. Inorg. Chem., 47(6):1849-1861. [link]
  52. Difley S., Beljonne D. and Van Voorhis, T. (2008) On the singlet-triplet splitting of geminate electron-hole pairs in organic semiconductors. J. Am. Chem. Soc., 130(11):3420-7. [link]
  53. Rudra I., Wu Q. and Van Voorhis T. (2007) Predicting exchange coupling constants in frustrated molecular magnets using density functional theory. Inorg. Chem., 46(25):10539-48. [link]
  54. Wu Q., Cheng C.-L. and Van Voorhis T. (2007) Configuration interaction based on constrained density functional theory: a multireference method. J. Chem. Phys., 127(16):164119. [link]
  55. Segal M., Singh M., Rivoire K., Difley S., Van Voorhis T. and Baldo M. A. (2007) Extrafluorescent electroluminescence in organic light-emitting devices. Nature Mat., 6(5):374-8. [link]
  56. Wu Q. and Van Voorhis T. (2006) Extracting electron transfer coupling elements from constrained density functional theory. J. Chem. Phys., 125(16):164105. [link]
  57. Cheng C.-L., Evans J. S. and Van Voorhis T. (2006) Simulating molecular conductance using real-time density functional theory. Phys. Rev. B, 74(15):155112. [link]
  58. Wu Q. and Van Voorhis T. (2006) Direct calculation of electron transfer parameters through constrained density functional theory. J. Phys. Chem. A, 110(29):9212-8. [link]
  59. Song X.-G. and Van Voorhis T. (2006) A coherent state approach to semiclassical nonadiabatic dynamics. J. Chem. Phys., 124:134104. [link]
  60. Wu Q. and Van Voorhis T. (2006) Constrained density functional theory and its application in long-range electron transfer. J. Chem. Theory Comput., 2(3):765-774. [link]
  61. Rudra I., Wu Q. and Van Voorhis T. (2006) Accurate magnetic exchange couplings in transition-metal complexes from constrained density-functional theory. J. Chem. Phys., 124(2):024103. [link]
  62. Wu Q. and Van Voorhis T. (2005) Direct optimization method to study constrained systems within density-functional theory. Phys. Rev. A, 72(2):024502. [link]
  63. Chan G. K.-L. and Van Voorhis T. (2005) Density-matrix renormalization-group algorithms with nonorthogonal orbitals and non-Hermitian operators, and applications to polyenes. J. Chem. Phys., 122:204101. [link]
  64. Furche F. and Van Voorhis T. (2005) Fluctuation-dissipation theorem density-functional theory. J. Chem. Phys., 122(16):164106. [link]


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