1. Ricke, Nathan D , Murray, Alex, er T , Shepherd, James J , Welborn, Matthew G , Fukushima, Tomohiro , Van Voorhis, Troy and Surendranath, Yogesh (2017) Molecular-Level Insights into Oxygen Reduction Catalysis by Graphite-Conjugated Active Sites. ACS Catalysis, 7(11):7680-7687.
  2. Geva, Nadav , Vaissier, Valerie , Shepherd, James and Van Voorhis, Troy (2017) Mean field treatment of heterogeneous steady state kinetics. Chemical Physics Letters, 685:185-190.
  3. Miner, Elise M , Gul, Sheraz , Ricke, Nathan D , Pastor, Ernest , Yano, Junko , Yach, ra, Vittal K , Van Voorhis, Troy and Dinca, Mircea (2017) Mechanistic Evidence for Ligand-Centered Electrocatalytic Oxygen Reduction with the Conductive MOF Ni3 (hexaiminotriphenylene) 2. ACS Catalysis.
  4. Einzinger, Markus , Zhu, Tianyu , de Silva, Piotr , Belger, Christian , Swager, Timothy M , Van Voorhis, Troy and Baldo, Marc A (2017) Shorter Exciton Lifetimes via an External Heavy-Atom Effect: Alleviating the Effects of Bimolecular Processes in Organic Light-Emitting Diodes. Advanced Materials.
  5. Dai, Peng , Williams, Jonathan K , Zhang, Chi , Welborn, Matthew , Shepherd, James J , Zhu, Tianyu , Van Voorhis, Troy , Hong, Mei and Pentelute, Bradley L (2017) A structural and mechanistic study of pi-clamp-mediated cysteine perfluoroarylation. Scientific Reports, 7(1):7954.
  6. Nienhaus, Lea , Wu, Mengfei , Geva, Nadav , Shepherd, James J , Wilson, Mark WB , Bulović, Vladimir , Van Voorhis, Troy , Baldo, Marc A and Bawendi, Moungi G (2017) Speed Limit for Triplet-Exciton Transfer in Solid-State PbS Nanocrystal-Sensitized Photon Upconversion. ACS nano, 11(8):7848-7857.
  7. Mavros, Michael G , Shepherd, James J , Tsuchimochi, Takashi , McIsaac, Alex, ra R and Van Voorhis, Troy (2017) Computational Design Principles of Two-Center First-Row Transition Metal Oxide Oxygen Evolution Catalysts. The Journal of Physical Chemistry C, 121(29):15665-15674.
  8. Vaissier, V. and Van Voorhis, T. (2017) Geometry of Molecular Motions in Dye Monolayers at Various Coverages. Journal of Physical Chemistry C, 121(23):12562-12568.
  9. Vaissier, V. and Van Voorhis, T. (2017) Quantum chemical approaches to [NiFe] hydrogenase. Essays in Biochemistry, 61(2):293-303.
  10. Ricke, N. , Welborn, M. , Ye, H.-Z. and Van Voorhis, T. (2017) Performance of Bootstrap Embedding for long-range interactions and 2D systems. Molecular Physics.
  11. De Silva, P. , Zhu, T. and Van Voorhis, T. (2017) Long-range interactions from the many-pair expansion: A different avenue to dispersion in DFT. Journal of Chemical Physics, 146(2).
  12. Hait, D. , Mavros, M.G. and Van Voorhis, T. (2017) A hybrid memory kernel approach for condensed phase non-adiabatic dynamics. Journal of Chemical Physics, 147(1).
  13. Pelzer, K.M. , Vázquez-Mayagoitia, A. , Ratcliff, L.E. , Tretiak, S. , Bair, R.A. , Gray, S.K. , Van Voorhis, T. , Larsen, R.E. and Darling, S.B. (2017) Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer. Chemical Science, 8(4):2597-2609.
  14. Zhang C., Welborn M., Zhu T., Yang N. J., Santos M. S., Van Voorhis T. and Pentelute B. L. (2016) Pi-Clamp-mediated cysteine conjugation. Nature Chemistry, 8(2):120-128. [link]
  15. Mavros, M.G. , Hait, D. and Van Voorhis, T. (2016) Condensed phase electron transfer beyond the Condon approximation. Journal of Chemical Physics, 145(21).
  16. Wu M., Congreve D. N., Wilson M. W. B., Jean J., Geva N., Welborn M., Van Voorhis T., Bulovic V., Bawendi M. G. and Baldo M. A. (2016) Solid-state infrared-to-visible upconversion sensitized by colloidal nanocrystals. Nature Photonics, 10(1):31-34. [link]
  17. Vaissier, V. and Van Voorhis, T. (2016) Adiabatic Approximation in Explicit Solvent Models of RedOx Chemistry. Journal of Chemical Theory and Computation, 12(10):5111-5116.
  18. Zhu, T. and Van Voorhis, T. (2016) Charge Recombination in Phosphorescent Organic Light-Emitting Diode Host-Guest Systems through QM/MM Simulations. Journal of Physical Chemistry C, 120(36):19987-19994.
  19. Dai, Peng , Zhang, Chi , Welborn, Matthew , Shepherd, James J , Zhu, Tianyu , Van Voorhis, Troy and Pentelute, Bradley L (2016) Salt Effect Accelerates Site-Selective Cysteine Bioconjugation..
  20. Welborn, M. , Tsuchimochi, T. and Van Voorhis, T. (2016) Bootstrap embedding: An internally consistent fragment-based method. Journal of Chemical Physics, 145(7).
  21. Zhukhovitskiy, Aleks, r V , Mavros, Michael G , Queeney, KT , Wu, Tony , Voorhis, Troy Van and Johnson, Jeremiah A (2016) Reactions of Persistent Carbenes with Hydrogen-Terminated Silicon Surfaces. Journal of the American Chemical Society, 138(27):8639-8652.
  22. Hait D., Zhu T., McMahon D. P. and Van Voorhis T. (2016) Prediction of Excited State Energies and Singlet-Triplet Gaps of Charge-Transfer States Using a Restricted Open-Shell Kohn-Sham Approach. J. Chem. Theory Comput.. [link]
  23. Fetisov E. O., Kuo I. F. W., Knight C., V, eVondele J., Van Voorhis T. and Siepmann J. I. (2016) First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors. ACS Central Science. [link]
  24. Zhu T., de Silva P., van Aggelen H. and Van Voorhis T. (2016) Many-electron expansion: A density functional hierarchy for strongly correlated systems. Phys. Rev. B, 93(20):201108. [link]
  25. Mavros M. G. and Van Voorhis T. (2015) Communication: CDFT-CI couplings can be unreliable when there is fractional charge transfer. J. Chem. Phys., 143(23):231102. [link]
  26. Hontz E., Chang W., Congreve D. N., Bulovic V., Baldo M. A. and Van Voorhis T. (2015) The Role of Electron--Hole Separation in Thermally Activated Delayed Fluorescence in Donor--Acceptor Blends. J. Phys. Chem. C, 119(45):25591-25597. [link]
  27. Deotare P. B., Chang W., Hontz E., Congreve D. N., Shi L., Reusswig P. D., Modtl, B., Bahlke M. E., Lee C. K., Willard A. P., Bulovic V., Van Voorhis T. and Baldo M. A. (2015) Nanoscale transport of charge-transfer states in organic donor-acceptor blends. Nature Materials, 14(11):1130-1134. [link]
  28. Kawasumi K., Wu T., Zhu T., Chae H. S., Van Voorhis T., Baldo M. and Swager T. (2015) Thermally Activated Delayed Fluorescence Materials Based on Homoconjugation Effect of Donor-Acceptor Triptycenes. J. Am. Chem. Soc., 137:11908-11911. [link]
  29. Tsuchimochi, Takashi , Welborn, Matthew and Van Voorhis, Troy (2015) Density matrix embedding in an antisymmetrized geminal power bath. The Journal of chemical physics, 143(2):024107.
  30. Thompson N. J., Hontz E., Chang W., Van Voorhis T. and Baldo M. (2015) Magnetic field dependence of singlet fission in solutions of diphenyl tetracene. Philisophical Transactions A, 373:20140323. [link]
  31. Tsuchimochi T. and Van Voorhis T. (2015) Time-dependent projected Hatree-Fock. J. Chem. Phys., 142:124103. [link]
  32. Van Voorhis T. (2015) Organic semiconductors: The birth of an exciton. Nature Physics. [link]
  33. Chang W., Congreve D. N., Hontz E., Bahlke M. E., McMahon D. P., Reineke S., Wu T. C., Bulovic V., Van Voorhis T. and Baldo M. A. (2015) Spin-dependent charge transfer state design rules in organic photovoltaics. Nature Communications, 6:6415. [link]
  34. Welborn M., Chen J., Wang L.-P. and Van Voorhis T. (2015) Why many semiempirical molecular orbital theories fail for liquid water and how to fix them. J. Comp. Chem., 36:934 - 939. [link]
  35. Park S. S., Hontz E. R., Sun L., Hendon C. H., Walsh A., Van Voorhis T. and Dinca M. (2015) Cation-Dependent Intrinsic Electrical Conductivity in Isostructural Tetrathiafulvene-Based Microporous Metal-Organic Frameworks. J. Am. Chem. Soc., 137:1774-1777. [link]
  36. Thompson N. S., Wilson M. W. B., Congreve D. N., Brown P. R., Scherer J. M., Bischof T. S., Wu M., Geva N., Welborn M., Van Voorhis T., Bulovic V., Bawendi M. G. and Baldo M. A. (2014) Energy harvesting of non-emissive triplet excitons in tetracene by emissive PbS nanocrystals. Nature Materials, 13:1039 - 1043. [link]
  37. Shao, Y. H. et al (2015) Advances in molecular quantum chemistry contained in the Q-Chem 4 software package. Mol. Phys., 113:184-215. [link]
  38. Tsuchimochi T. and Van Voorhis T. (2014) Extended Moller-Plesset perturbation theory for dynamical and static correlations. J. Chem. Phys., 141:164117. [link]
  39. Mavros M. G. and Van Voorhis T. (2014) Resummed memory kernels in generalized system-bath master equations. J. Chem. Phys., 141:054112. [link]
  40. 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]
  41. Mavros M. G., Tsuchimochi T., Kowalczyk T., McIsaac A., Wang L.-P. and Van Voorhis T. (2014) What Can Density Functional Theory Tell Us about Artificial Catalytic Water Splitting? Inorg. Chem., 53:6386-6397. [link]
  42. 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]
  43. Kaduk B., Tsuchimochi T. and Van Voorhis T. (2014) Analytic energy gradients for constrained DFT-configuration interaction. J. Chem. Phys., 140:18A503. [link]
  44. 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]
  45. Welborn M., Chen J. and Van Voorhis T. (2013) Densities of states for disordered systems from free probability. Phys. Rev. B, 88:205113. [link]
  46. 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]
  47. 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]
  48. 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]
  49. 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]
  50. 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]
  51. 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]
  52. 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]
  53. 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]
  54. 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]
  55. 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]
  56. 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]
  57. 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]
  58. 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]
  59. 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]
  60. 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]
  61. 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]
  62. Kaduk B., Kowalczyk T. and Van Voorhis, T. (2012) Constrained density functional theory. Chem. Rev., 112(1):321-70. [link]
  63. 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]
  64. Yeganeh S. and Van Voorhis T. (2011) Optimal diabatic bases via thermodynamic bounds. J. Chem. Phys., 135(10):104114. [link]
  65. 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]
  66. 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]
  67. Difley S. and Van Voorhis T. (2011) Exciton/Charge-Transfer Electronic Couplings in Organic Semiconductors. J. Chem. Theory Comput., 7:594-601. [link]
  68. 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]
  69. 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]
  70. Wang L.-P. and Van Voorhis T. (2010) Hybrid ensembles for improved force matching. J. Chem. Phys., 133:231101. [link]
  71. 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]
  72. 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]
  73. Kaduk B. and Van Voorhis, T. (2010) Conical intersections using constrained density functional theory-configuration interaction. J. Chem. Phys., 133:61102. [link]
  74. 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]
  75. Vydrov O. A. and Van Voorhis T. (2010) Dispersion interactions from a local polarizability model. Phys. Rev. B, 81:062708. [link]
  76. 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]
  77. 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]
  78. 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]
  79. 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]
  80. 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]
  81. 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]
  82. Vydrov O. A. and Van Voorhis T. (2009) Nonlocal van der Waals Density Functional Made Simple. Phys. Rev. Lett., 103(6):063004. [link]
  83. 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]
  84. 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]
  85. 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]
  86. 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]
  87. 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]
  88. 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]
  89. 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]
  90. 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]
  91. 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]
  92. 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]
  93. 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]
  94. 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]
  95. 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]
  96. Wu Q. and Van Voorhis T. (2006) Extracting electron transfer coupling elements from constrained density functional theory. J. Chem. Phys., 125(16):164105. [link]
  97. 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]
  98. 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]
  99. Song X.-G. and Van Voorhis T. (2006) A coherent state approach to semiclassical nonadiabatic dynamics. J. Chem. Phys., 124:134104. [link]
  100. 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]
  101. 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]
  102. 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]
  103. 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]
  104. Furche F. and Van Voorhis T. (2005) Fluctuation-dissipation theorem density-functional theory. J. Chem. Phys., 122(16):164106. [link]


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