Troy A. Van Voorhis - Publications

Affiliations: 
Chemistry Massachusetts Institute of Technology, Cambridge, MA, United States 
Area:
density functional theory (DFT) description of excited electron motion in molecular systems
Website:
http://web.mit.edu/chemistry/www/faculty/vanvoorhis.html

44 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
2022 Herbert JM, Head-Gordon M, Hratchian HP, Head-Gordon T, Amaro RE, Aspuru-Guzik A, Hoffmann R, Parish CA, Payne CM, Van Voorhis T. Words Matter: On the Debate over Free Speech, Inclusivity, and Academic Excellence. The Journal of Physical Chemistry Letters. 13: 7100-7104. PMID 35924341 DOI: 10.1021/acs.jpclett.2c02242  0.657
2021 Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, ... ... Van Voorhis T, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522  0.543
2021 Ye HZ, Tran HK, Van Voorhis T. Accurate Electronic Excitation Energies in Full-Valence Active Space via Bootstrap Embedding. Journal of Chemical Theory and Computation. PMID 33957050 DOI: 10.1021/acs.jctc.0c01221  0.328
2020 Ye HZ, Tran HK, Van Voorhis T. Bootstrap Embedding For Large Molecular Systems. Journal of Chemical Theory and Computation. PMID 32589842 DOI: 10.1021/acs.jctc.0c00438  0.348
2019 Ye HZ, Van Voorhis T. Atom-Based Bootstrap Embedding For Molecules. The Journal of Physical Chemistry Letters. PMID 31578867 DOI: 10.1021/acs.jpclett.9b02479  0.306
2019 Ye HZ, Ricke ND, Tran HK, Van Voorhis T. Bootstrap Embedding For Molecules. Journal of Chemical Theory and Computation. PMID 31343878 DOI: 10.1021/acs.jctc.9b00529  0.308
2019 Tran HK, Van Voorhis T, Thom AJW. Using SCF metadynamics to extend density matrix embedding theory to excited states. The Journal of Chemical Physics. 151: 034112. PMID 31325923 DOI: 10.1063/1.5096177  0.328
2019 Stöhr M, Van Voorhis T, Tkatchenko A. Theory and practice of modeling van der Waals interactions in electronic-structure calculations. Chemical Society Reviews. 48: 4118-4154. PMID 31190037 DOI: 10.1039/C9Cs00060G  0.403
2019 Zhu T, de Silva P, Van Voorhis T. Implementation of the Many-Pair Expansion for Systematically Improving Density Functional Calculations of Molecules. Journal of Chemical Theory and Computation. PMID 30689383 DOI: 10.1021/acs.jctc.8b01127  0.333
2019 Lin Z, Van Voorhis T. Triplet-Tuning: A Novel Family of Non-Empirical Exchange-Correlation Functionals. Journal of Chemical Theory and Computation. PMID 30605320 DOI: 10.1021/Acs.Jctc.8B00853  0.614
2018 Kim Y, Lin Z, Jeon I, Van Voorhis T, Swager TM. Polyaniline Nanofiber Electrodes for Reversible Capture and Release of Mercury(II) from Water. Journal of the American Chemical Society. PMID 30336006 DOI: 10.1021/Jacs.8B09119  0.543
2018 Wang P, Lin S, Lin Z, Peeks MD, Van Voorhis T, Swager TM. A Semiconducting Conjugated Radical Polymer: Ambipolar Redox Activity and Faraday Effect. Journal of the American Chemical Society. PMID 30130100 DOI: 10.1021/Jacs.8B06193  0.506
2018 Zhang Y, Bromberg L, Lin Z, Brown P, Van Voorhis T, Hatton TA. Polydiacetylene functionalized with charged termini for device-free colorimetric detection of malathion. Journal of Colloid and Interface Science. 528: 27-35. PMID 29807353 DOI: 10.1016/J.Jcis.2018.04.098  0.544
2018 Wang P, Jeon I, Lin Z, Peeks MD, Savagatrup S, Kooi SE, Van Voorhis T, Swager TM. Insights into Magneto-Optics of Helical Conjugated Polymers. Journal of the American Chemical Society. PMID 29762019 DOI: 10.1021/Jacs.8B03777  0.522
2017 Vaissier V, Van Voorhis T. Quantum chemical approaches to [NiFe] hydrogenase. Essays in Biochemistry. 61: 293-303. PMID 28487405 DOI: 10.1042/Ebc20160079  0.789
2016 Vaissier V, Van Voorhis T. Adiabatic Approximation in Explicit Solvent Models of RedOx Chemistry. Journal of Chemical Theory and Computation. 12: 5111-5116. PMID 27595170 DOI: 10.1021/Acs.Jctc.6B00746  0.779
2016 Welborn M, Tsuchimochi T, Van Voorhis T. Bootstrap embedding: An internally consistent fragment-based method. The Journal of Chemical Physics. 145: 074102. PMID 27544082 DOI: 10.1063/1.4960986  0.348
2015 Wu Q, Van Voorhis T. Constrained Density Functional Theory and Its Application in Long-Range Electron Transfer. Journal of Chemical Theory and Computation. 2: 765-74. PMID 26626681 DOI: 10.1021/ct0503163  0.34
2015 Welborn M, Chen J, Wang LP, Van Voorhis T. Why many semiempirical molecular orbital theories fail for liquid water and how to fix them. Journal of Computational Chemistry. 36: 934-9. PMID 25766721 DOI: 10.1002/Jcc.23887  0.624
2014 Tsuchimochi T, Van Voorhis T. Extended Møller-Plesset perturbation theory for dynamical and static correlations. The Journal of Chemical Physics. 141: 164117. PMID 25362282 DOI: 10.1063/1.4898804  0.315
2014 Kaduk B, Tsuchimochi T, Van Voorhis T. Analytic energy gradients for constrained DFT-configuration interaction. The Journal of Chemical Physics. 140: 18A503. PMID 24832311 DOI: 10.1063/1.4862497  0.329
2013 Wang LP, Chen J, Van Voorhis T. Systematic Parametrization of Polarizable Force Fields from Quantum Chemistry Data. Journal of Chemical Theory and Computation. 9: 452-60. PMID 26589047 DOI: 10.1021/Ct300826T  0.65
2013 Yost SR, Kowalczyk T, Van Voorhis T. A multireference perturbation method using non-orthogonal Hartree-Fock determinants for ground and excited states. The Journal of Chemical Physics. 139: 174104. PMID 24206284 DOI: 10.1063/1.4827456  0.734
2013 Kowalczyk T, Tsuchimochi T, Chen PT, Top L, Van Voorhis T. Excitation energies and Stokes shifts from a restricted open-shell Kohn-Sham approach. The Journal of Chemical Physics. 138: 164101. PMID 23635105 DOI: 10.1063/1.4801790  0.748
2013 Pavanello M, Van Voorhis T, Visscher L, Neugebauer J. An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings. The Journal of Chemical Physics. 138: 054101. PMID 23406092 DOI: 10.1063/1.4789418  0.402
2012 Wang LP, Van Voorhis T. A Polarizable QM/MM Explicit Solvent Model for Computational Electrochemistry in Water. Journal of Chemical Theory and Computation. 8: 610-7. PMID 26596609 DOI: 10.1021/Ct200340X  0.633
2012 Kaduk B, Kowalczyk T, Van Voorhis T. Constrained density functional theory. Chemical Reviews. 112: 321-70. PMID 22077560 DOI: 10.1021/Cr200148B  0.689
2011 Kowalczyk T, Wang LP, Van Voorhis T. Simulation of solution phase electron transfer in a compact donor-acceptor dyad. The Journal of Physical Chemistry. B. 115: 12135-44. PMID 21961889 DOI: 10.1021/Jp204962K  0.788
2011 Yeganeh S, Van Voorhis T. Optimal diabatic bases via thermodynamic bounds. The Journal of Chemical Physics. 135: 104114. PMID 21932883 DOI: 10.1063/1.3626566  0.686
2011 Kowalczyk T, Yost SR, Van Voorhis T. Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes. The Journal of Chemical Physics. 134: 054128. PMID 21303113 DOI: 10.1063/1.3530801  0.742
2010 Vydrov OA, Van Voorhis T. Nonlocal van der Waals density functional: the simpler the better. The Journal of Chemical Physics. 133: 244103. PMID 21197972 DOI: 10.1063/1.3521275  0.326
2010 Wang LP, Van Voorhis T. Communication: Hybrid ensembles for improved force matching. The Journal of Chemical Physics. 133: 231101. PMID 21186847 DOI: 10.1063/1.3519043  0.611
2010 Kowalczyk T, Lin Z, Van Voorhis T. Fluorescence quenching by photoinduced electron transfer in the Zn2+ sensor zinpyr-1: a computational investigation. The Journal of Physical Chemistry. A. 114: 10427-34. PMID 20809640 DOI: 10.1021/Jp103153A  0.701
2010 Kaduk B, Van Voorhis T. Communication: Conical intersections using constrained density functional theory-configuration interaction. The Journal of Chemical Physics. 133: 061102. PMID 20707553 DOI: 10.1063/1.3470106  0.336
2010 Difley S, Wang LP, Yeganeh S, Yost SR, Van Voorhis T. Electronic properties of disordered organic semiconductors via QM/MM simulations. Accounts of Chemical Research. 43: 995-1004. PMID 20443554 DOI: 10.1021/Ar900246S  0.772
2010 Ding F, Wang H, Wu Q, Van Voorhis T, Chen S, Konopelski JP. Computational study of bridge-assisted intervalence electron transfer. The Journal of Physical Chemistry. A. 114: 6039-46. PMID 20429534 DOI: 10.1021/Jp912049P  0.322
2010 Wang LP, Wu Q, Van Voorhis T. Acid-base mechanism for ruthenium water oxidation catalysts. Inorganic Chemistry. 49: 4543-53. PMID 20394383 DOI: 10.1021/Ic100075K  0.57
2010 Van Voorhis T, Kowalczyk T, Kaduk B, Wang LP, Cheng CL, Wu Q. The diabatic picture of electron transfer, reaction barriers, and molecular dynamics. Annual Review of Physical Chemistry. 61: 149-70. PMID 20055670 DOI: 10.1146/Annurev.Physchem.012809.103324  0.81
2008 Wu Q, Cheng CL, Van Voorhis T. Configuration interaction based on constrained density functional theory: a multireference method. The Journal of Chemical Physics. 127: 164119. PMID 17979331 DOI: 10.1063/1.2800022  0.355
2007 Wu Q, Van Voorhis T. Extracting electron transfer coupling elements from constrained density functional theory. The Journal of Chemical Physics. 125: 164105. PMID 17092061 DOI: 10.1063/1.2360263  0.437
2007 Rudra I, Wu Q, Van Voorhis T. Accurate magnetic exchange couplings in transition-metal complexes from constrained density-functional theory. The Journal of Chemical Physics. 124: 024103. PMID 16422567 DOI: 10.1063/1.2145878  0.319
2006 Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA, Lochan RC, Wang T, Beran GJ, Besley NA, ... ... Van Voorhis T, et al. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics : Pccp. 8: 3172-91. PMID 16902710 DOI: 10.1039/B517914A  0.66
2005 Chan GK, Van Voorhis T. Density-matrix renormalization-group algorithms with nonorthogonal orbitals and non-Hermitian operators, and applications to polyenes. The Journal of Chemical Physics. 122: 204101. PMID 15945707 DOI: 10.1063/1.1899124  0.519
2004 Van Voorhis T, Reichman DR. Semiclassical representations of electronic structure and dynamics. The Journal of Chemical Physics. 120: 579-89. PMID 15267892 DOI: 10.1063/1.1630963  0.559
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