PHYSWednesday, August 20, 2008

7:30 PM-10:00 PM Pennsylvania Convention Center -- Hall C, Poster
PHYS Poster Session - Electronic Structure of Transition Metal Systems and Organometallics
Organizers:Mu-Hyun Baik
Christopher J. Cramer
First principles DFT study of the antiferromagnetic ordering and the ferroelectricity in the multiferroic compound NdFe3(BO3)4
Jinhee Kang, Changhoon Lee, Kee Hag Lee, Myung-Hwan Whangbo
Effect of the oxide layer at the coating-substrate interface on bonding strength of electroplating
LiTing Feng, Fanghong Hu, ShaoBin Feng Sr.
Efficient computational methods for accurately predicting organic reduction potentials for photooxidant design
Amy L. Speelman, Jason G. Gillmore
Collective synchronization of polarization in ferroelectric PbTiO3 by THz radiation
Tingting Qi, Young-Han Shin, Ka-Lo Yeh, Keith A. Nelson, Andrew M. Rappe
Decreasing the band gap: Highly polarized oxides for solar conversion
Joseph W. Bennett, Ilya Grinberg, Andrew M. Rappe
Density functional characterization of the spin exchange interactions and the magnetic ordering in the multiferroic compound MnWO4
Chuan Tian, Yuemei Zhang, Myung-Hwan Whangbo
DFT investigation of MoS2 nanoclusters used as desulfurization catalysts
John D. Head, Kendra McBride
Electronic structure and bonding of {Fe(PhNO2)}6 complexes in gas phase and bulk water
Olexandr Isayev, Leonid Gorb, Igor L. Zilberberg, Jerzy Leszczynski
First principles computational study of Ti interstitial and oxygen vacancy defects at the surface and in the bulk of anatase TiO2
Hongzhi Cheng, Annabella Selloni
First principles molecular dynamics simulations of O2 interacting with anatase (101) surfaces
Hongzhi Cheng, Annabella Selloni
Interaction of glycine on gold nanocluster decorated on single-wall carbon nanotube: Theoretical investigation
Pipat Khongpracha, Supawadee Namuangruk, Chompunuch Warakulwit, Jumras Limtrakul
Investigation of the uniaxial magnetism and the metal oxidation states in Ca3CoMO6 (M = Co, Rh, Ir) on the basis of first principles DFT calculations
Yuemei Zhang, Hongjun Xiang, A. Villesuzanne, Myung-Hwan Whangbo
Metal-coordinated pyrogallol[4]arene capsules
Carol A. Deakyne, Tamas Szabo, Nicholas P. Power, Scott J. Dalgarno, Jerry L. Atwood
Modeling contact formation of isocyanide "molecular wire" compounds with transition metal clusters
Orlando M. Cabarcos, Arshad Kahn, David L. Allara
Multiple aromaticity, conflicting aromaticity, and multiple antiaromaticity in transition-metal systems
Boris B. Averkiev, Dmitry Yu. Zubarev, Hua Jin Zhai, Lai-Sheng Wang, Alexander I. Boldyrev
Photoinduced decomposition of simple ketones from TiO2(110) surfaces
David Sporleder, Daniel P. Wilson, Michael G. White
Potential energy curves for 3-D-transition metal hydrides from density functional theory
Satyender Goel, Artem E. Masunov
Structure and energetics of Bi(Zn,Ti)O3
Tingting Qi, Ilya Grinberg, Andrew M. Rappe
Study of the selective participation of the Cs 6p orbitals in the spin exchange interactions of Cs2CuCl4 in terms of DFT calculations.
Changhoon Lee, Jinhee Kang, Myung-Hwan Whangbo
Study on electrocatalytic performance of corrosion product on bronze
LiTing Feng, Fanghong Hu, ShaoBin Feng Sr.
The internal electric field in cytochrome c explored by visible electronic circular dichroism spectroscopy
Reinhard Schweitzer-Stenner
Theoretical studies of the reactivity of chromium oxides and hydroxides toward alkenes
Timothy J. Dudley, Thomas M. Scupp, Amy R. Cantilena
Thermal unfolding of microperoxidase-11 with different solvent conditions explored by electronic circular dichroism and absorption spectroscopy
Ajay Kohli, Andrew Hagarman, Reinhard Schweitzer-Stenner

Symposium Grid -- Division of Physical Chemistry -- Session Listing

The 236th ACS National Meeting, Philadelphia, PA, August 17-21, 2008