September 25, 2012

Three new publications now available online!

The result of a productive summer: three new publications now available online! Joseph May and Jeremy Lehner’s paper, titled “Transition State Search Using a Guided Direct Inversion in the Iterative Subspace Method,” was just published in the Journal of Chemical Theory and Computation. This paper presents a hybrid geometry optimization method for locating transition states combining the power of RFO and DIIS methods while making use of the unique nature of the transition state of a molecule. The paper is available online.

Phu Nguyen, Feizhi Ding, and Sean Fischer’s paper, titled “Solvated First-Principles Excited-State Charge-Transfer Dynamics with Time-Dependent Polarizable Continuum Model and Solvent Dielectric Relaxation,” was just published in the Journal of Physical Chemistry Letters. This paper describes an exciting new method in which the solvent implicit reaction field is coupled to the time-dependent electronic density of the solute molecule allowing the study of solvent effects on the dynamics of charge-transfer processes. The paper is available online.

Feizhi Ding was part of a collaborative work with Alex K.-Y. Jen’s group at the University of Washington that resulted in a publication titled “Improved Charge Transport and Absorption Coefficient in Indacenodithieno[3,2-b]thiophene-based Ladder-Type Polymer Leading to Highly Efficient Polymer Solar Cells” in Advanced Materials. Feizhi provided DFT calculations to probe detailed information about oscillator strength, optimized geometry, and wave-function distribution of PIDT-DFBT and PIDTT-DFBT polymers, which were synthesized and characterized by the Jen group. The paper is now available online.