Derivative Couplings between Time-Dependent Density Functional Theory Excited States in the Random-Phase Approximation Based on Pseudo-Wavefunctions: Behavior around Conical Inters... von Ou, Qi, Alguire, Ethan C, Subotnik, Joseph E

Volltext

Exploring Non-Condon Effects in a Covalent Tetracene Dimer: How Important Are Vibrations in Determining the Electronic Coupling for Singlet Fission? von Alguire, Ethan C, Subotnik, Joseph E, Damrauer, Niels H

Volltext

The Requisite Electronic Structure Theory To Describe Photoexcited Nonadiabatic Dynamics: Nonadiabatic Derivative Couplings and Diabatic Electronic Couplings von Subotnik, Joseph E, Alguire, Ethan C, Ou, Qi, Landry, Brian R, Fatehi, Shervin

Volltext

Calculating Derivative Couplings between Time-Dependent Hartree–Fock Excited States with Pseudo-Wavefunctions von Alguire, Ethan C, Ou, Qi, Subotnik, Joseph E

Volltext

TD-DFT spin-adiabats with analytic nonadiabatic derivative couplings von Bellonzi, Nicole, Alguire, Ethan, Fatehi, Shervin, Shao, Yihan, Subotnik, Joseph E.

Volltext

Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation von Ou, Qi, Fatehi, Shervin, Alguire, Ethan, Shao, Yihan, Subotnik, Joseph E

Volltext

Ultrafast Electronic Relaxation through a Conical Intersection: Nonadiabatic Dynamics Disentangled through an Oscillator Strength-Based Diabatization Framework von Medders, Gregory R, Alguire, Ethan C, Jain, Amber, Subotnik, Joseph E

Volltext

Analysis of Localized Diabatic States beyond the Condon Approximation for Excitation Energy Transfer Processes von Alguire, Ethan C, Fatehi, Shervin, Shao, Yihan, Subotnik, Joseph E

Volltext

Optimal diabatic states based on solvation parameters von Alguire, Ethan, Subotnik, Joseph E

Volltext

Publisher's Note: “Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation” [J. Chem. Phys. 141, 024114 (2014)] von Ou, Qi, Fatehi, Shervin, Alguire, Ethan, Shao, Yihan, Subotnik, Joseph E.

Volltext

An Efficient, Augmented Surface Hopping Algorithm That Includes Decoherence for Use in Large-Scale Simulations von Jain, Amber, Alguire, Ethan, Subotnik, Joseph E

Volltext

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package von Epifanovsky, Evgeny, Gilbert, Andrew T. B., Feng, Xintian, Mardirossian, Narbe, White, Alec F., Coons, Marc P., Gan, Zhengting, Kaliman, Ilya, Kussmann, Jörg, Lange, Adrian W., Levine, Daniel S., Plasser, Felix, You, Zhi-Qiang, Alguire, Ethan, Andersen, Josefine H., Athavale, Vishikh, Barton, Dennis, Begam, Khadiza, Behn, Andrew, Carreras, Abel, Chakraborty, Romit, Chien, Alan D., Cofer-Shabica, Vale, Dasgupta, Saswata, de Wergifosse, Marc, Diedenhofen, Michael, Do, Hainam, Fatehi, Shervin, Goldey, Matthew, Gulania, Sahil, Gunina, Anastasia O., Jász, Ádám, Kaduk, Benjamin, Khistyaev, Kirill, Klunzinger, Phil, Koczor-Benda, Zsuzsanna, Koh, Joong Hoon, Kowalczyk, Tim, Kue, Karl, Kunitsa, Alexander, Lefrancois, Daniel, Lehtola, Susi, Li, Yi-Pei, Lin, Hung-Hsuan, Liu, Fenglai, Liu, Kuan-Yu, Loipersberger, Matthias, Manohar, Prashant, Markovich, Thomas, Maurer, Simon A., McLaughlin, Peter F., Menger, Maximilian F. S. J., Mewes, Stefanie A., Mullinax, J. Wayne, Paul, Suranjan K., Pavošević, Fabijan, Proynov, Emil I., Rask, Alan E., Richard, Ryan M., Rob, Fazle, Scheele, Tarek, Schneider, Matthias, Sergueev, Nickolai, Sharada, Shaama M., Skomorowski, Wojciech, Stein, Christopher J., Tao, Zhen, Tornai, Gábor J., Tsuchimochi, Takashi, Veccham, Srimukh Prasad, Wenzel, Jan, Witte, Jon, Yeganeh, Sina, Zech, Alexander, Zhang, Xing, Zhang, Yu, Coriani, Sonia, DePrince, A. Eugene, Dreuw, Andreas, Furlani, Thomas R., Jagau, Thomas-C., Jung, Yousung, Klamt, Andreas, Lambrecht, Daniel S., McCurdy, C. William, Neaton, Jeffrey B., Ochsenfeld, Christian, Parkhill, John A., Peverati, Roberto, Shao, Yihan, Slipchenko, Lyudmila V., Steele, Ryan P., Thom, Alex J. W., Van Voorhis, Troy, Wesolowski, Tomasz A., Whaley, K. Birgitta, Zimmerman, Paul M., Head-Gordon, Martin, Herbert, John M., Krylov, Anna I.

Volltext

Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance von Fatehi, Shervin, Alguire, Ethan, Shao, Yihan, Subotnik, Joseph E.

Volltext

Derivative couplings and analytic gradients for diabatic states, with an implementation for Boys-localized configuration-interaction singles von Fatehi, Shervin, Alguire, Ethan, Subotnik, Joseph E

Volltext

Communication: an inexpensive, variational, almost black-box, almost size-consistent correction to configuration interaction singles for valence excited states von Liu, Xinle, Ou, Qi, Alguire, Ethan, Subotnik, Joseph E

Volltext

Diabatic couplings for charge recombination via Boys localization and spin-flip configuration interaction singles von Alguire, Ethan, Subotnik, Joseph E.

Volltext