Publications

For the most up-to-date list of our publications, please consult Google Scholar

2021

  1. CA Kim, T Van Voorhis (2021). Heterogeneous Pair Approximation of Methanol Oxidation on TiO2 Reveals Two Reaction Pathways. The Journal of Physical Chemistry C
  2. CA Kim, ND Ricke, T Van Voorhis (2021). Machine learning dynamic correlation in chemical kinetics. The Journal of Chemical Physics 155 (14), 144107
  3. Katherine E Shulenberger, Sophie C Coppieters ‘t Wallant, Megan D Klein, Alexandra R McIsaac, Tamar Goldzak, David B Berkinsky, Hendrik Utzat, Ulugbek Barotov, Troy Van Voorhis, Moungi G Bawendi (2021). Resolving the Triexciton Recombination Pathway in CdSe/CdS Nanocrystals through State-Specific Correlation Measurements. Nano Letters 21 (18), 7457-7464
  4. CA Kim, T Van Voorhis (2021). Maximizing TADF via Conformational Optimization. The Journal of Physical Chemistry A 125 (35), 7644-7654
  5. HZ Ye, HK Tran, T Van Voorhis (2021). Accurate Electronic Excitation Energies in Full-Valence Active Space via Bootstrap Embedding. Journal of Chemical Theory and Computation 17 (6), 3335-3347
  6. T Goldzak, AR McIsaac, T Van Voorhis (2021). Colloidal CdSe nanocrystals are inherently defective. Nature communications 12 (1), 1-9

2020

  1. T Zhu, T Van Voorhis (2020). Understanding the dipole moment of liquid water from a self-attractive Hartree decomposition. The Journal of Physical Chemistry Letters 12 (1), 6-12
  2. HK Tran, HZ Ye, T Van Voorhis (2020). Bootstrap embedding with an unrestricted mean-field bath. The Journal of Chemical Physics 153 (21), 214101
  3. Travis Marshall-Roth, Nicole J Libretto, Alexandra T Wrobel, Kevin J Anderton, Michael L Pegis, Nathan D Ricke, Troy Van Voorhis, Jeffrey T Miller, Yogesh Surendranath (2020). A pyridinic Fe-N4 macrocycle models the active sites in Fe/N-doped carbon electrocatalysts. Nature communications 11 (1), 1-14
  4. HZ Ye, T Van Voorhis (2020). Self-consistent M {\o} ller-Plesset Perturbation Theory For Excited States. arXiv preprint arXiv:2008.10777
  5. Ricardo Pablo-Pedro, Miguel Angel Magaña-Fuentes, Marcelo Videa, Jing Kong, Mingda Li, Jose L Mendoza-Cortes, Troy Van Voorhis (2020). Understanding disorder in 2D materials: the case of carbon doping of Silicene. Nano Letters 20 (9), 6336-6343
  6. HZ Ye, HK Tran, T Van Voorhis (2020). Bootstrap embedding for large molecular systems. Journal of Chemical Theory and Computation 16 (8), 5035-5046
  7. Alexandra R McIsaac, Valerie Vaissier Welborn, Markus Einzinger, Nadav Geva, Hayley Weir, Marc A Baldo, Troy Van Voorhis (2020). Investigation of External Quantum Efficiency Roll-Off in OLEDs Using the Mean-Field Steady-State Kinetic Model. The Journal of Physical Chemistry C 124 (27), 14424-14431
  8. Y Liu, HZ Ye, KM Diederichsen, T Van Voorhis, TA Hatton (2020). Electrochemically mediated carbon dioxide separation with quinone chemistry in salt-concentrated aqueous media. Nature communications 11 (1), 1-11
  9. Hoyoung D Park, Robert J Comito, Zhenwei Wu, Guanghui Zhang, Nathan Ricke, Chenyue Sun, Troy Van Voorhis, Jeffrey T Miller, Yuriy Román-Leshkov, Mircea Dincă (2020). Gas-Phase Ethylene Polymerization by Single-Site Cr Centers in a Metal–Organic Framework. ACS Catalysis 10 (6), 3864-3870
  10. Nolan M Gallagher, Hong‐Zhou Ye, Shuting Feng, Jeffrey Lopez, Yun Guang Zhu, Troy Van Voorhis, Yang Shao‐Horn, Jeremiah A Johnson (2020). An N‐Heterocyclic‐Carbene‐Derived Distonic Radical Cation. Angewandte Chemie International Edition 59 (10), 3952-3955
  11. Nathan J Oldenhuis, K Peter Qin, Shu Wang, Hong‐Zhou Ye, Eric A Alt, Adam P Willard, Troy Van Voorhis, Stephen L Craig, Jeremiah A Johnson (2020). Photoswitchable Sol–Gel Transitions and Catalysis Mediated by Polymer Networks with Coumarin‐Decorated Cu24L24 Metal–Organic Cages as Junctions. Angewandte Chemie International Edition 59 (7), 2784-2792
  12. Z Lin, AW Kohn, T Van Voorhis (2020). Toward prediction of nonradiative decay pathways in organic compounds II: two internal conversion channels in BODIPYs. The Journal of Physical Chemistry C 124 (7), 3925-3938
  13. T Zhu, T Van Voorhis, P de Silva (2020). Charge Transfer in Molecular Materials. Handbook of Materials Modeling: Methods: Theory and Modeling, 227-257

2019

  1. HZ Ye, T Van Voorhis (2019). Atom-based bootstrap embedding for molecules. The journal of physical chemistry letters 10 (20), 6368-6374
  2. T Goldzak, A McIsaac, T Van Voorhis (2019). Effect of localized states on exciton transfer in colloidal quantum dots. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258
  3. C Kim, T Van Voorhis (2019). Pair approximation of heterogeneous reaction networks. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258
  4. A McIsaac, J Shepherd, T Van Voorhis (2019). Density functional theory correction to CASSCF. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258
  5. A McIsaac, T Goldzak, T Van Voorhis (2019). Computational study of surface and bulk excited states on quantum dots. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258
  6. HZ Ye, ND Ricke, HK Tran, T Van Voorhis (2019). Bootstrap embedding for molecules. Journal of chemical theory and computation 15 (8), 4497-4506
  7. HK Tran, T Van Voorhis, AJW Thom (2019). Using SCF metadynamics to extend density matrix embedding theory to excited states. The Journal of chemical physics 151 (3), 034112
  8. de Silva, P., Kim, C.A., Zhu, T., and Van Voorhis, T. (2019). Extracting Design Principles for Efficient Thermally Activated Delayed Fluorescence (TADF) from a Simple Four-State Model. Chemistry of materials 31 (17), 6995-7006
  9. Kohn, A.W., Lin, Z., and Van Voorhis, T. (2019). Toward Prediction of Nonradiative Decay Pathways in Organic Compounds I: The Case of Naphthalene Quantum Yields. J. Phys. Chem. C 123, 15394–15402.
  10. Geva, N., Nienhaus, L., Wu, M., Bulović, V., Baldo, M.A., Van Voorhis, T., and Bawendi, M.G. (2019). A Heterogeneous Kinetics Model for Triplet Exciton Transfer in Solid-State Upconversion. J. Phys. Chem. Lett. 10, 3147–3152.
  11. Ye, H.-Z., and Van Voorhis, T. (2019). Half-Projected σ Self-Consistent Field For Electronic Excited States. J. Chem. Theory Comput. 15, 2954–2965.
  12. Zhu, T., and Van Voorhis, T. (2019). Unraveling the Fate of Host Excitons in Host–Guest Phosphorescent Organic Light-Emitting Diodes. J. Phys. Chem. C 123, 10311–10318.
  13. He, Y., Benedetti, F.M., Lin, S., Liu, C., Zhao, Y., Ye, H.-Z., Van Voorhis, T., Angelis, M.G.D., Swager, T.M., and Smith, Z.P. (2019). Polymers with Side Chain Porosity for Ultrapermeable and Plasticization Resistant Materials for Gas Separations. Advanced Materials 31, 1807871.
  14. Zhu, T., de Silva, P., and Van Voorhis, T. (2019). Implementation of the Many-Pair Expansion for Systematically Improving Density Functional Calculations of Molecules. J. Chem. Theory Comput. 15, 1089–1101.
  15. MacLeod, M.J., Goodman, A.J., Ye, H.-Z., Nguyen, H.V.-T., Van Voorhis, T., and Johnson, J.A. (2019). Robust gold nanorods stabilized by bidentate N-heterocyclic-carbene–thiolate ligands. Nature Chemistry 11, 57–63.
  16. Lin, Z. and Van Voorhis, T. (2019). Triplet Tuning: A Novel Family of Non-Empirical Exchange–Correlation Functionals. J. Chem. Theory Comput. 15 (2) 1226-1241.

 

2018

  1. Ye, H.-Z., Welborn, M., Ricke, N.D., and Van Voorhis, T. (2018). Incremental embedding: A density matrix embedding scheme for molecules. J. Chem. Phys. 149, 194108.
  2. Geva, N., Shepherd, J.J., Nienhaus, L., Bawendi, M.G., and Van Voorhis, T. (2018). Morphology of Passivating Organic Ligands around a Nanocrystal. J. Phys. Chem. C 122, 26267–26274.
  3. Kim, Y., Lin, Z., Jeon, I., Van Voorhis, T., and Swager, T.M. (2018). Polyaniline Nanofiber Electrodes for Reversible Capture and Release of Mercury(II) from Water. J. Am. Chem. Soc. 140, 14413–14420.
  4. Welborn, V.V., and Van Voorhis, T. (2018). Non-radiative deactivation of cytosine derivatives at elevated temperature. Mol. Phys. 116, 2591–2598.
  5. Zhang, Y., Bromberg, L., Lin, Z., Brown, P., Van Voorhis, T., and Hatton, T.A. (2018). Polydiacetylene functionalized with charged termini for device-free colorimetric detection of malathion. Journal of Colloid and Interface Science 528, 27–35.
  6. Wang, P., Lin, S., Lin, Z., Peeks, M.D., Van Voorhis, T., and Swager, T.M. (2018). A Semiconducting Conjugated Radical Polymer: Ambipolar Redox Activity and Faraday Effect. J. Am. Chem. Soc. 140, 10881–10889.
  7. Ren, Y., Lin, Z., Mao, X., Tian, W., Van Voorhis, T., and Hatton, T.A. (2018). Superhydrophobic, Surfactant-doped, Conducting Polymers for Electrochemically Reversible Adsorption of Organic Contaminants. Advanced Functional Materials 28, 1801466.
  8. Bender, J.A., Raulerson, E.K., Li, X., Goldzak, T., Xia, P., Van Voorhis, T., Tang, M.L., and Roberts, S.T. (2018). Surface States Mediate Triplet Energy Transfer in Nanocrystal–Acene Composite Systems. J. Am. Chem. Soc. 140, 7543–7553.
  9. de Oliveira Neto, P.H., and Van Voorhis, T. (2018). Dynamics of charge quasiparticles generation in armchair graphene nanoribbons. Carbon 132, 352–358.
  10. Zhu, T., Van Voorhis, T., and de Silva, P. (2018). Charge Transfer in Molecular Materials. In Handbook of Materials Modeling : Methods: Theory and Modeling, W. Andreoni, and S. Yip, eds. (Cham: Springer International Publishing), pp. 1–31.
  11. Nienhaus, L., Geva, N., Correa-Baena, J., Wu, M., Wieghold, S., Bulović, V., Van Voorhis, T., Baldo, M.A., Buonassisi, T., and Bawendi, M.G. (2018). Solid-state infrared-to-visible upconversion for sub-bandgap sensitization of photovoltaics. In 2018 IEEE 7th World Conference on Photovoltaic Energy Conversion, pp. 3698–3702.
  12. Wang, P., Jeon, I., Lin, Z., Peeks, M.D., Savagatrup, S., Kooi, S.E., Van Voorhis, T., and Swager, T.M. (2018). Insights into Magneto-Optics of Helical Conjugated Polymers. J. Am. Chem. Soc. 140, 6501–6508.
  13. Pablo-Pedro, R., Lopez-Rios, H., Mendoza-Cortes, J.-L., Kong, J., Fomine, S., Van Voorhis, T., and Dresselhaus, M.S. (2018). Exploring Low Internal Reorganization Energies for Silicene Nanoclusters. Phys. Rev. Applied 9, 054012.
  14. de Silva, P., and Van Voorhis, T. (2018). QM/MM Study of Static and Dynamic Energetic Disorder in the Emission Layer of an Organic Light-Emitting Diode. J. Phys. Chem. Lett. 9, 1329–1334.
  15. Huang, W., Einzinger, M., Zhu, T., Chae, H.S., Jeon, S., Ihn, S.-G., Sim, M., Kim, S., Su, M., Teverovskiy, G., et al. (2018). Molecular Design of Deep Blue Thermally Activated Delayed Fluorescence Materials Employing a Homoconjugative Triptycene Scaffold and Dihedral Angle Tuning. Chem. Mater. 30, 1462–1466.
  16. Fusella, M.A., Brigeman, A.N., Welborn, M., Purdum, G.E., Yan, Y., Schaller, R.D., Lin, Y.L., Loo, Y.-L., Van Voorhis, T., Giebink, N.C., et al. (2018). Band-like Charge Photogeneration at a Crystalline Organic Donor/Acceptor Interface. Advanced Energy Materials 8, 1701494.
  17. Zhu, T., de Silva, P., and Van Voorhis, T. (2018). Self-Attractive Hartree Decomposition: Partitioning Electron Density into Smooth Localized Fragments. J. Chem. Theory Comput. 14, 92–103.

2017

  1. Kohn, A.W., McMahon, D.P., Wen, S., and Van Voorhis, T. (2017). The Impact of Carrier Delocalization and Interfacial Electric Field Fluctuations on Organic Photovoltaics. J. Phys. Chem. C 121, 26629–26636.
  2. Ye, H.-Z., Welborn, M., Ricke, N.D., and Van Voorhis, T. (2017). σ-SCF: A direct energy-targeting method to mean-field excited states. The Journal of Chemical Physics 147, 214104.
  3. Fusella, M.A., Brigeman, A.N., Welborn, M., Purdum, G.E., Yan, Y., Schaller, R.D., Lin, Y.L., Loo, Y.-L., Van Voorhis, T., Giebink, N.C., et al. (2017). Band-like Charge Photogeneration at a Crystalline Organic Donor/Acceptor Interface. Advanced Energy Materials 8, 1701494.
  4. Miner, E.M., Gul, S., Ricke, N.D., Pastor, E., Yano, J., Yachandra, V.K., Van Voorhis, T., and Dincă, M. (2017). Mechanistic Evidence for Ligand-Centered Electrocatalytic Oxygen Reduction with the Conductive MOF Ni3(hexaiminotriphenylene)2. ACS Catal. 7, 7726–7731.
  5. Ricke, N.D. , Murray, A.T. , Shepherd, J.J. , Welborn, M.G. , Fukushima, T. , Van Voorhis, T. and Surendranath, Y. (2017) Molecular-Level Insights into Oxygen Reduction Catalysis by Graphite-Conjugated Active Sites. ACS Catalysis, 7(11):7680-7687.
  6. Geva, N., Vaissier, V., Shepherd, J. and Van Voorhis, T. (2017) Mean field treatment of heterogeneous steady state kinetics. Chemical Physics Letters, 685:185-190.
  7. Miner, E.M., Gul, S. , Ricke, N.D. , Pastor, E. , Yano, J. , Yachandra, V.K. , Van Voorhis, T. and Dinca, M. (2017) Mechanistic Evidence for Ligand-Centered Electrocatalytic Oxygen Reduction with the Conductive MOF Ni3 (hexaiminotriphenylene) 2. ACS Catalysis.
  8. Einzinger, M. , Zhu, T. , de Silva, P. , Belger, C. , Swager, T.M. , Van Voorhis, T. and Baldo, M.A. (2017) Shorter Exciton Lifetimes via an External Heavy-Atom Effect: Alleviating the Effects of Bimolecular Processes in Organic Light-Emitting Diodes. Advanced Materials.
  9. Dai, P. , Williams, J.K. , Zhang, C. , Welborn, M. , Shepherd, J.J. , Zhu, T. , Van Voorhis, T. , Hong, M. and Pentelute, B.L. (2017) A structural and mechanistic study of pi-clamp-mediated cysteine perfluoroarylation. Scientific Reports, 7(1):7954.
  10. Nienhaus, L. , Wu, M. , Geva, N. , Shepherd, J.J. , Wilson, M.W.B. , Bulović, V. , Van Voorhis, T. , Baldo, M.A. and Bawendi, M.G. (2017) Speed Limit for Triplet-Exciton Transfer in Solid-State PbS Nanocrystal-Sensitized Photon Upconversion. ACS nano, 11(8):7848-7857.
  11. Mavros, M.G. , Shepherd, J.J. , Tsuchimochi, T. , McIsaac, A.R. and Van Voorhis, T. (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.
  12. 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.
  13. Vaissier, V. and Van Voorhis, T. (2017) Quantum chemical approaches to [NiFe] hydrogenase. Essays in Biochemistry, 61(2):293-303.
  14. 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.
  15. 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).
  16. 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).
  17. 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.

2016

  1. 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]
  2. Mavros, M.G. , Hait, D. and Van Voorhis, T. (2016) Condensed phase electron transfer beyond the Condon approximation. Journal of Chemical Physics, 145(21).
  3. 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]
  4. 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.
  5. 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.
  6. Dai, P. , Zhang, C. , Welborn, M. , Shepherd, J.J. , Zhu, T. , Van Voorhis, T. and Pentelute, B.L. (2016) Salt Effect Accelerates Site-Selective Cysteine Bioconjugation..
  7. Welborn, M. , Tsuchimochi, T. and Van Voorhis, T. (2016) Bootstrap embedding: An internally consistent fragment-based method. Journal of Chemical Physics, 145(7).
  8. Zhukhovitskiy, A.V. , Mavros, M.G. , Queeney, KT , Wu, T. , Van Voorhis, T. and Johnson, J.A. (2016) Reactions of Persistent Carbenes with Hydrogen-Terminated Silicon Surfaces. Journal of the American Chemical Society, 138(27):8639-8652.
  9. 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]
  10. 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]
  11. 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]

2015

  1. 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]
  2. 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]
  3. 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]
  4. 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]
  5. Tsuchimochi, T. , Welborn, M. and Van Voorhis, T. (2015) Density matrix embedding in an antisymmetrized geminal power bath. The Journal of chemical physics, 143(2):024107.
  6. 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]
  7. Tsuchimochi T. and Van Voorhis T. (2015) Time-dependent projected Hatree-Fock. J. Chem. Phys., 142:124103. [link]
  8. Van Voorhis T. (2015) Organic semiconductors: The birth of an exciton. Nature Physics. [link]
  9. 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]
  10. 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]
  11. 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]

2014

  1. 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]
  2. 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]
  3. Tsuchimochi T. and Van Voorhis T. (2014) Extended Moller-Plesset perturbation theory for dynamical and static correlations. J. Chem. Phys., 141:164117. [link]
  4. Mavros M. G. and Van Voorhis T. (2014) Resummed memory kernels in generalized system-bath master equations. J. Chem. Phys., 141:054112. [link]
  5. 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]
  6. 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]
  7. 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]
  8. Kaduk B., Tsuchimochi T. and Van Voorhis T. (2014) Analytic energy gradients for constrained DFT-configuration interaction. J. Chem. Phys., 140:18A503. [link]

2013

  1. 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]
  2. Welborn M., Chen J. and Van Voorhis T. (2013) Densities of states for disordered systems from free probability. Phys. Rev. B, 88:205113. [link]
  3. 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]
  4. 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]
  5. 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]
  6. 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]
  7. 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]
  8. 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]
  9. 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]
  10. 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]
  11. 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]
  12. 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]
  13. 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]

2012

  1. 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]
  2. 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]
  3. 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]
  4. 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]
  5. 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]
  6. Kaduk B., Kowalczyk T. and Van Voorhis, T. (2012) Constrained density functional theory. Chem. Rev., 112(1):321-70. [link]

2011

  1. 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]
  2. Yeganeh S. and Van Voorhis T. (2011) Optimal diabatic bases via thermodynamic bounds. J. Chem. Phys., 135(10):104114. [link]
  3. 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]
  4. 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]
  5. Difley S. and Van Voorhis T. (2011) Exciton/Charge-Transfer Electronic Couplings in Organic Semiconductors. J. Chem. Theory Comput., 7:594-601. [link]
  6. 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]

2010

  1. 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]
  2. Wang L.-P. and Van Voorhis T. (2010) Hybrid ensembles for improved force matching. J. Chem. Phys., 133:231101. [link]
  3. 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]
  4. 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]
  5. Kaduk B. and Van Voorhis, T. (2010) Conical intersections using constrained density functional theory-configuration interaction. J. Chem. Phys., 133:61102. [link]
  6. 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]
  7. Vydrov O. A. and Van Voorhis T. (2010) Dispersion interactions from a local polarizability model. Phys. Rev. B, 81:062708. [link]
  8. 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]
  9. 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]
  10. 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]
  11. 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]
  12. 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]

2009

  1. 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]
  2. Vydrov O. A. and Van Voorhis T. (2009) Nonlocal van der Waals Density Functional Made Simple. Phys. Rev. Lett., 103(6):063004. [link]
  3. 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]
  4. 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]
  5. 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]
  6. 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]

2008

  1. 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]
  2. 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]
  3. 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]
  4. 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]
  5. 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]
  6. 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]

2007

  1. 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]
  2. 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]
  3. 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]

2006

  1. Wu Q. and Van Voorhis T. (2006) Extracting electron transfer coupling elements from constrained density functional theory. J. Chem. Phys., 125(16):164105. [link]
  2. 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]
  3. 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]
  4. Song X.-G. and Van Voorhis T. (2006) A coherent state approach to semiclassical nonadiabatic dynamics. J. Chem. Phys., 124:134104. [link]
  5. 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]
  6. 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]

2005

  1. 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]
  2. 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]
  3. Furche F. and Van Voorhis T. (2005) Fluctuation-dissipation theorem density-functional theory. J. Chem. Phys., 122(16):164106. [link]