Research at UNM

The Evans Group
at the University of New Mexico

Group Members:

Deborah Evans:
Department of Chemistry research page
Personal Homepage
Post-doctoral Associates:
Dr Vijaya Subramaniam: email@
Dr Chakrapani Kalyanaraman email@
Dr Irene Newhouse [part-time, working at MHPCC]
Graduate Students:
Govind Mallick: email@
Undergraduates:
LaDonna Malone

Our research efforts focus on quantum dynamics in complex materials. Electrons are inherently quantum mechanical, and a description of their motion cannot be achieved using classical methodology. Our work aims to develop methods to treat the dynamics of electrons and excitons in condensed phase and to simulate their behaviour in complex systems of experimental relevance. Currently we are working on:
(I) Dendrimers
(II) Self-assembled monolayers
(III) Excitons in polymeric muscles

(I) Dendrimeric Macromolecules

We are studying charge transport in dendrimeric macromolecules :

Our work is concerned with the following aspects:
1. Molecular dynamics and solvation of dendrimers:

2. Electron transfer in dendrimers
3. Electron dynamics algorithms for dendrimers
4. Simulating electron transport through dendrimer wires

(II) Transmission through thin films

We also study the transmission of electrons through thin self-assembled monolayers adsorbed onto metal surfaces.

Electron transmission through classically simulated thin films is calculated using a Green's function method with absorbing boundary conditions.
We are now focusing on the study of transport through molecular arrays

(III) Polymeric Muscles

Nonadiabatic dynamics of polymeric chains with pendant groups result in contraction of the polymer on photo-excitation.
Exciton dynamics in the disordered system is simulated using the Redfield equations.
Generalized Langevin equations and molecular dynamics are used to study the large-scale rearrangements in different solvents.

Recent Publications

6. Topological effects in electron transfer: Applications to dendrimers and branched molecules Elicker TS, Binette JS, Evans DG; J. Phys. Chem. B , 105, 370, 2001.
5. Anharmonic effects in photoinduced electron transfer Evans DG; J. Chem. Phys. , 113, 3282, 2000.
4. Symplectic integrators for the multilevel Redfield equation Kalyanaraman C, Evans DG; Chem. Phys. Lett., 324, 459, 2000.
3. Electron dynamics in dendrimers ; Elicker TS, Evans DG; J. Phys. Chem. A , 103, 9423, 1999.
2. Electron transmission through self-assembled monolayers; Evans D, Wampler R; J. Phys. Chem. B , 103, 4666, 1999.
1. Electron transmission through molecular layers; Naaman R, Haran A, Nitzan A, Evans D, Galperin M; J. Phys. Chem. B , 102, 3658, 1998.