- 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):014106. [link]
- 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]
- 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):3420-3427. [link]
- Rudra I. , Wu Q. and Van Voorhis T. (2007) Predicting exchange coupling constants in frustrated molecular magnets using density functional theory. Inorg. Chem., 46:10539-10548. [link]
- Wu Q. , Cheng C. L. and Van Voorhis T. (2007) Configuration interaction based on constrained density functional theory: A multireference method. J. Chem. Phys., 127:164119. [link]
- Segal M. , Singh M. , Rivoire K. , Difley S. , Van Voorhis T. and Baldo M. A. (2007) Extrafluorescent electroluminescence in organic light emitting devices. Nat. Mater., 6:374-378. [link]
- Wu Q. and Van Voorhis T. (2006) Extracting electron transfer coupling elements from constrained density functional theory. J. Chem. Phys., 25:164105. [link]
- Cheng C. L. , Evans J. S. and Van Voorhis T. (2006) Simulating molecular conductance using real-time density functional theory. Phys. Rev. B, 74:155112. [link]
- Wu Q. and Van Voorhis T. (2006) Direct calculation of electron transfer parameters through constrained density functional theory. J. Phys. Chem. A, 110:9212-9218. [link]
- Song X. G. and Van Voorhis T. (2006) A coherent state approach to semiclassical nonadiabatic dynamics. J. Chem. Phys., 124:134104. [link]
- Wu Q. and Van Voorhis T. (2006) Constrained density functional theory and its application in long-range electron transfer. J. Chem. Theor. Comp., 2:765-774. [link]
- 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., 124:024103. [link]
- Wu Q. and Van Voorhis T. (2005) Direct optimization method to study constrained systems within density-functional theory. Phys. Rev. A, 72:24502. [link]
- Chan G. K. L. and Van Voorhis T. (2005) "Density-matrix renormalization-group algorithms with nonorthogonal orbitals and non-Hermitian operators. J. Chem. Phys., 122:204101. [link]
- Furche F. and Van Voorhis T. (2005) Fluctuation-dissipation theorem density-functional theory. J. Chem. Phys., 122:164106. [link]
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