#### Filter Results:

- Full text PDF available (14)

#### Publication Year

2011

2017

- This year (0)
- Last 5 years (11)
- Last 10 years (14)

#### Publication Type

#### Co-author

#### Journals and Conferences

Learn More

- Tianyi Liu, Annemarie L Exarhos, +8 authors Zahra Fakhraai
- Physical review letters
- 2017

Birefringence in stable glasses produced by physical vapor deposition often implies molecular alignment similar to liquid crystals. As such, it remains unclear whether these glasses share the sameâ€¦ (More)

- Ethan C Alguire, Joseph E. Subotnik
- The Journal of chemical physics
- 2012

A new method for obtaining diabatic electronic states of a molecular system in a condensed environment is proposed and evaluated. This technique, which we denote as Edmiston-Ruedenberg (ER)-Îµâ€¦ (More)

- Amber Jain, Ethan C Alguire, Joseph E. Subotnik
- Journal of chemical theory and computation
- 2016

We propose and implement a highly efficient augmented surface hopping algorithm that (i) can be used for large simulations (with many nuclei and many electronic states) and (ii) includes the effectsâ€¦ (More)

- Ethan C Alguire, Qi Ou, Joseph E. Subotnik
- The journal of physical chemistry. B
- 2015

A pseudo-wavefunction description of time-dependent Hartree-Fock (TDHF) states is proposed and used to develop an analytic expression for derivative couplings between TDHF excited states based on theâ€¦ (More)

- Qi Ou, Ethan C Alguire, Joseph E. Subotnik
- The journal of physical chemistry. B
- 2015

In this paper, we present a formalism for derivative couplings between time-dependent density functional theory (TD-DFT) excited states within the randomphase approximation (RPA) using analyticâ€¦ (More)

- Shervin Fatehi, Ethan C Alguire, Yihan Shao, Joseph E. Subotnik
- The Journal of chemical physics
- 2011

We present a method for analytically calculating the derivative couplings between a pair of configuration-interaction-singles (CIS) excited states obtained in an atom-centered basis. Our theory isâ€¦ (More)

- Gregory R Medders, Ethan C Alguire, Amber Jain, Joseph E. Subotnik
- The journal of physical chemistry. A
- 2017

We employ surface hopping trajectories to model the short-time dynamics of gas-phase and partially solvated 4-(N,N-dimethylamino)benzonitrile (DMABN), a dual fluorescent molecule that is known toâ€¦ (More)

- Xinle Liu, Qi Ou, Ethan C Alguire, Joseph E. Subotnik
- The Journal of chemical physics
- 2013

Configuration interaction singles (CIS) describe excited electronic states only qualitatively and improvements are imperative as a means of recovering chemical accuracy. In particular, variationalâ€¦ (More)

- Ethan C Alguire, Joseph E. Subotnik, Niels H Damrauer
- The journal of physical chemistry. A
- 2015

Singlet fission (SF) offers opportunities for wavelength-selective processing of solar photons with an end goal of achieving higher efficiency inexpensive photovoltaic or solar-fuels-producingâ€¦ (More)

- Qi Ou, Shervin Fatehi, Ethan C Alguire, Yihan Shao, Joseph E. Subotnik
- The Journal of chemical physics
- 2014

Working within the Tamm-Dancoff approximation, we calculate the derivative couplings between time-dependent density-functional theory excited states by assuming that the Kohn-Sham superposition ofâ€¦ (More)