Northeast Regional Meeting

Theoretical and Computational Chemistry II


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. 

Theoretical and Computational Chemistry I


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 Ca2+ ions. M. Smeu

9:20 54. SiR/TiO2 and GeR/TiO2 (R = H, Me) heterostructures: Promising candidates for photocatalytic applications. A. Nijamudheen, A.V. Akimov

9:40 55. Density-functional study of the La 2Zr 2O 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