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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 108, 2010 - Issue 19-20: Proceedings of Molecular Quantum Mechanics 2010: An International Conference in Honour of Professor Henry F. Schaefer III
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Invited Articles

Challenges with range-separated exchange-correlation functionals in time-dependent density functional theory calculations

Ganglong Cui Department of Chemistry, Duke University, Durham, NC 27708, USA
&
Weitao Yang Department of Chemistry, Duke University, Durham, NC 27708, USACorrespondence[email protected]
Pages 2745-2750 | Received 15 Jun 2010, Accepted 09 Sep 2010, Published online: 05 Nov 2010

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Elisa Rebolini, Andreas Savin & Julien Toulouse. (2013) Electronic excitations from a linear-response range-separated hybrid scheme. Molecular Physics 111:9-11, pages 1219-1234.
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Articles from other publishers (18)

John M. Herbert. (2024) Visualizing and characterizing excited states from time-dependent density functional theory. Physical Chemistry Chemical Physics 26:5, pages 3755-3794.
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Misbah Asif, Naveen Kosar, Hasnain SajidSana Qureshi, Mazhar Amjad Gilani, Khurshid Ayub, Muhammad Arshad, Muhammad Imran, Malai Haniti S. A. Hamid, Imene Bayach, Nadeem S. Sheikh & Tariq Mahmood. (2024) Exploring the Sensing Potential of g-C 3 N 4 versus Li/g-C 3 N 4 Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study . ACS Omega.
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John M. Herbert. 2023. Theoretical and Computational Photochemistry. Theoretical and Computational Photochemistry 69 118 .
Lianjun Zheng, Agostino Migliore & David N. Beratan. (2020) Electrostatic Field-Induced Oscillator Strength Focusing in Molecules. The Journal of Physical Chemistry B 124:29, pages 6376-6388.
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Martina De Vetta, Omar Baig, Dorika Steen, Juan Nogueira & Leticia González. (2018) Assessing Configurational Sampling in the Quantum Mechanics/Molecular Mechanics Calculation of Temoporfin Absorption Spectrum and Triplet Density of States. Molecules 23:11, pages 2932.
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Jesse J. Lutz, Xiaofeng F. Duan, Duminda S. Ranasinghe, Yifan Jin, Johannes T. Margraf, Ajith Perera, Larry W. Burggraf & Rodney J. Bartlett. (2018) Valence and charge-transfer optical properties for some Si n C m ( m , n  ≤ 12) clusters: Comparing TD-DFT, complete-basis-limit EOMCC, and benchmarks from spectroscopy . The Journal of Chemical Physics 148:17.
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Peng Xu, Cai-Rong Zhang, Wei Wang, Ji-Jun Gong, Zi-Jiang Liu & Hong-Shan Chen. (2018) Assessment of Ab Initio and Density Functional Theory Methods for the Excitations of Donor-Acceptor Complexes: The Case of the Benzene-Tetracyanoethylene Model. International Journal of Molecular Sciences 19:4, pages 1134.
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Guocai Tian, Yuxiang Mo & Jianmin Tao. (2017) Accurate excitation energies of molecules and oligomers from a semilocal density functional. The Journal of Chemical Physics 146:23.
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Marcin Gronowski. (2017) TD-DFT benchmark: Excited states of atoms and atomic ions. Computational and Theoretical Chemistry 1108, pages 50-56.
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Thomas Fransson, Trond Saue & Patrick Norman. (2016) Four-Component Damped Density Functional Response Theory Study of UV/Vis Absorption Spectra and Phosphorescence Parameters of Group 12 Metal-Substituted Porphyrins. Journal of Chemical Theory and Computation 12:5, pages 2324-2334.
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Ellie L. Uzunova & Hans Mikosch. (2014) Electronic, magnetic structure and water splitting reactivity of the iron-sulfur dimers and their hexacarbonyl complexes: A density functional study. The Journal of Chemical Physics 141:4.
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Ellie L. Uzunova & Hans Mikosch. (2014) Electronic structure and reactivity in water splitting of the iron oxide dimers and their hexacarbonyls: A density functional study. The Journal of Chemical Physics 140:2.
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Sarom S. Leang, Federico Zahariev & Mark S. Gordon. (2012) Benchmarking the performance of time-dependent density functional methods. The Journal of Chemical Physics 136:10.
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Michael J. G. Peach, Matthew J. Williamson & David J. Tozer. (2011) Influence of Triplet Instabilities in TDDFT. Journal of Chemical Theory and Computation 7:11, pages 3578-3585.
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Ondřej Svoboda, Milan Ončák & Petr Slavíček. (2011) Simulations of light induced processes in water based on ab initio path integrals molecular dynamics. I. Photoabsorption . The Journal of Chemical Physics 135:15.
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Ke Yang, Roberto Peverati, Donald G. Truhlar & Rosendo Valero. (2011) Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT. The Journal of Chemical Physics 135:4.
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Zhi-Qiang You & Chao-Ping Hsu. (2011) Ab Inito Study on Triplet Excitation Energy Transfer in Photosynthetic Light-Harvesting Complexes. The Journal of Physical Chemistry A 115:16, pages 4092-4100.
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A. V. Luzanov & O. A. Zhikol. 2012. Practical Aspects of Computational Chemistry I. Practical Aspects of Computational Chemistry I 415 449 .

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