Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates
Liu, Wenlan, Settels, Volker, Harbach, Philipp H. P., Dreuw, Andreas, Fink, Reinhold F., Engels, Bernd
Published in Journal of computational chemistry (15.07.2011)
Published in Journal of computational chemistry (15.07.2011)
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The third-order algebraic diagrammatic construction method (ADC(3)) for the polarization propagator for closed-shell molecules: efficient implementation and benchmarking
Harbach, Philipp H P, Wormit, Michael, Dreuw, Andreas
Published in The Journal of chemical physics (14.08.2014)
Published in The Journal of chemical physics (14.08.2014)
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The structure of adenine monohydrates studied by femtosecond multiphoton ionization detected IR spectroscopy and quantum chemical calculations
NOSENKO, Yevgeniy, KUNITSKI, Maksim, RIEHN, Christoph, HARBACH, Philipp H. P, DREUW, Andreas, BRUTSCHY, Bernhard
Published in Physical chemistry chemical physics : PCCP (01.01.2010)
Published in Physical chemistry chemical physics : PCCP (01.01.2010)
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Investigating excited electronic states using the algebraic diagrammatic construction (ADC) approach of the polarisation propagator
Wormit, Michael, Rehn, Dirk R., Harbach, Philipp H.P., Wenzel, Jan, Krauter, Caroline M., Epifanovsky, Evgeny, Dreuw, Andreas
Published in Molecular physics (19.03.2014)
Published in Molecular physics (19.03.2014)
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Excitation energy transfer and carotenoid radical cation formation in light harvesting complexes — A theoretical perspective
Wormit, Michael, Harbach, Philipp H.P., Mewes, Jan M., Amarie, Sergiu, Wachtveitl, Josef, Dreuw, Andreas
Published in Biochimica et biophysica acta (01.06.2009)
Published in Biochimica et biophysica acta (01.06.2009)
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Quantum chemical excited state calculations on pigment–protein complexes require thorough geometry re-optimization of experimental crystal structures
Dreuw, Andreas, Harbach, Philipp H. P., Mewes, Jan M., Wormit, Michael
Published in Theoretical chemistry accounts (01.03.2010)
Published in Theoretical chemistry accounts (01.03.2010)
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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Shao, Yihan, Gan, Zhengting, Epifanovsky, Evgeny, Gilbert, Andrew T.B., Kussmann, Joerg, Lange, Adrian W., Ghosh, Debashree, Goldey, Matthew, Kaliman, Ilya, Khaliullin, Rustam Z., Kuś, Tomasz, Richard, Ryan M., Rohrdanz, Mary A., Steele, Ryan P., Sundstrom, Eric J., Zuev, Dmitry, Albrecht, Ben, Alguire, Ethan, Beran, Gregory J. O., Berquist, Eric, Brandhorst, Kai, Brown, Shawn T., Casanova, David, Chang, Chun-Min, Chen, Yunqing, Chien, Siu Hung, Closser, Kristina D., Crittenden, Deborah L., Diedenhofen, Michael, DiStasio, Robert A., Dutoi, Anthony D., Fatehi, Shervin, Fusti-Molnar, Laszlo, Ghysels, An, Golubeva-Zadorozhnaya, Anna, Gomes, Joseph, Hanson-Heine, Magnus W.D., Harbach, Philipp H.P., Hauser, Andreas W., Holden, Zachary C., Jagau, Thomas-C., Ji, Hyunjun, Kaduk, Benjamin, Khistyaev, Kirill, King, Rollin A., Klunzinger, Phil, Kowalczyk, Tim, Krauter, Caroline M., Laurent, Adèle D., Levchenko, Sergey V., Lin, Ching Yeh, Liu, Fenglai, Lochan, Rohini C., Mao, Shan-Ping, Marenich, Aleksandr V., Oana, C. Melania, Olivares-Amaya, Roberto, O'Neill, Darragh P., Parkhill, John A., Perrine, Trilisa M., Peverati, Roberto, Prociuk, Alexander, Russ, Nicholas J., Sharada, Shaama M., Sharma, Sandeep, Sodt, Alexander, Stein, Tamar, Stück, David, Su, Yu-Chuan, Thom, Alex J.W., Tsuchimochi, Takashi, Vanovschi, Vitalii, Vogt, Leslie, Vydrov, Oleg, Wenzel, Jan, White, Alec, Williams, Christopher F., Yang, Jun, Yeganeh, Sina, Zhang, Igor Ying, Zhang, Xing, Zhao, Yan, Chan, Garnet K.L., Cramer, Christopher J., Gordon, Mark S., Hehre, Warren J., Klamt, Andreas, Schaefer, Henry F., Truhlar, Donald G., Xu, Xin, Dunietz, Barry D., Gwaltney, Steven R., Kong, Jing, Liang, WanZhen, Ochsenfeld, Christian, Rassolov, Vitaly A., Van Voorhis, Troy, Herbert, John M., Krylov, Anna I., Gill, Peter M.W.
Published in Molecular physics (17.01.2015)
Published in Molecular physics (17.01.2015)
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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Gan, Zhengting, Lange, Adrian W., Behn, Andrew, Deng, Jia, Feng, Xintian, Ghosh, Debashree, Horn, Paul R., Jacobson, Leif D., Kaliman, Ilya, Khaliullin, Rustam Z., Kuś, Tomasz, Liu, Jie, Proynov, Emil I., Richard, Ryan M., Rohrdanz, Mary A., Steele, Ryan P., Sundstrom, Eric J., Zimmerman, Paul M., Beran, Gregory J. O., Bernard, Yves A., Berquist, Eric, Brandhorst, Kai, Bravaya, Ksenia B., Brown, Shawn T., Chang, Chun-Min, Chen, Yunqing, Chien, Siu Hung, Diedenhofen, Michael, Do, Hainam, Edgar, Richard G., Fatehi, Shervin, Fusti-Molnar, Laszlo, Ghysels, An, Golubeva-Zadorozhnaya, Anna, Gomes, Joseph, Hanson-Heine, Magnus W. D., Harbach, Philipp H. P., Hauser, Andreas W., Hohenstein, Edward G., Jagau, Thomas-C., Ji, Hyunjun, Kaduk, Benjamin, Khistyaev, Kirill, Kim, Jaehoon, Kim, Jihan, King, Rollin A., Kosenkov, Dmytro, Kowalczyk, Tim, Krauter, Caroline M., Lao, Ka Un, Luenser, Arne, Mao, Shan-Ping, Marenich, Aleksandr V., Maurer, Simon A., Neuscamman, Eric, Oana, C. Melania, Olivares-Amaya, Roberto, Parkhill, John A., Perrine, Trilisa M., Peverati, Roberto, Prociuk, Alexander, Rehn, Dirk R., Sharada, Shaama M., Sharma, Sandeep, Small, David W., Stein, Tamar, Stück, David, Thom, Alex J. W., Tsuchimochi, Takashi, Vanovschi, Vitalii, Vogt, Leslie, Vydrov, Oleg, Wang, Tao, Watson, Mark A., Wenzel, Jan, White, Alec, Williams, Christopher F., Yeganeh, Sina, You, Zhi-Qiang, Brooks, Bernard R., Cramer, Christopher J., Gordon, Mark S., Klamt, Andreas, Schmidt, Michael W., Sherrill, C. David, Truhlar, Donald G., Warshel, Arieh, Xu, Xin, Aspuru-Guzik, Alán, Besley, Nicholas A., Dreuw, Andreas, Dunietz, Barry D., Furlani, Thomas R., Rassolov, Vitaly A., Slipchenko, Lyudmila V., Subotnik, Joseph E., Van Voorhis, Troy, Krylov, Anna I., Gill, Peter M. W., Head-Gordon, Martin
Published in Molecular physics (03.09.2014)
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Published in Molecular physics (03.09.2014)
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