**THURSDAY AFTERNOON**

DoubleTree by Hilton Hotel Binghamton

Link Room

**Theoretical & Computational Chemistry**

J. Panetier, *Organizer*

R. A. Distasio, *Organizer, Presiding*

**1:00** **140. **Kohn-Sham DFT and TDDFT calculations of charge-transfer and 'charge-transfer-like' electronic excitations and other band gaps. **J. Autschbach**

**1:30** **141. **Investigation of electron-hole interaction in nanoparticles using explicitly correlated wavefunction based methods. J. Scher, **A. Chakraborty**

**1:50** **142. **Electron correlation in the two-electron atom with variable nuclear charge. **L. Tu**, P. Varga, R.A. Distasio

**2:10** Intermission.

**2:40** **143. **Nonadiabatic dynamics with complete active space methods and graphical processing units. **E.G. Hohenstein**

**3:00** **144. **Scaling relationships for nonadiabatic energy relaxation times in warm dense matter: Toward understanding the equation of state. E. Pradhan, R.J. Magyar, **A.V. Akimov**

**3:20** **145. **Quantum dynamics and electronic structure in organic photovoltaics. **T.J. Hele**, E.G. Fuemmeler, S.N. Sanders, E. Kumarasamy, M. Sfeir, R. Hoffmann, L. Campos, N. Ananth

**3:40** **146. **Non-adiabatic molecular dynamics with ΔSCF excited states (ΔSCF-NA-MD). **E. Pradhan**, **A.V. Akimov**

**4:00** Concluding Remarks.

**THURSDAY MORNING**

DoubleTree by Hilton Hotel Binghamton

Link Room

**Theoretical & Computational Chemistry**

R. A. Distasio, *Organizer*

J. Panetier, *Organizer, Presiding*

**8:55** Introductory Remarks.

**9:00** **53. **Computational study of batteries utilizing chevrel phase cathodes for intercalating Ca^{2+ }ions. **M. Smeu**

**9:20** **54. **SiR/TiO_{2} and GeR/TiO_{2} (R = H, Me) heterostructures: Promising candidates for photocatalytic applications. **A. Nijamudheen**, A.V. Akimov

**9:40** **55. **Density-functional study of the La _{2}Zr _{2}O _{7} low-index faces. **Y. Mantz**, Y. Duan

**10:00** Intermission.

**10:30** **56. **When can the landauer formalism reproduce time-dependent transport? **I. Franco**

**10:50** **57. **The dipole polarizability of a condensed-phase water molecule. **K. Lao**, J. Lunger, R. Maitra, R.A. Distasio

**11:10** **58. **Effective hamiltonian theory treatment of multireference effects in dissociation reactions of water oxidation catalysts with multiple transition metal atoms: An efficient theoretical approach with practical applications. **J.R. Buchwald**, V. Meunier, P.H. Dinolfo

**11:30** **59. **Study of the kinetics of hydrogenation of benzene using numerical methods. **R. Kyung**, H. Lew, D. Hwang, K. Acquah