Berhane Temelso Faculty and Staff Chemistry Furman University

Berhane Temelso is a computational chemistry research scientist working with Provost George C. Shields. He received his Ph.D. in chemistry from Georgia Institute of Technology in Atlanta, GA and B.A. in physics from Berea College in Berea, KY. His Ph.D. work explored the ability of the most rigorous first-principles computational methods to reproduce molecular properties derived from experiment.

Dr. Temelso's current research is mainly focused on the application of efficient computational methods to understand the structure and dynamics of hydrogen-bonded systems ranging from water clusters and atmospheric aerosols to biological molecules. In his role, he collaborates with experimental groups to solve interesting problems like the structure of small water clusters and the formation rates of sulfate atmospheric aerosols whose cooling effect on the global climate is significant, but poorly understood. A lot of the work is done together with undergraduate students who get to work on interesting research projects in actively evolving fields and make meaningful contributions.

Aside from his research and mentoring responsibilities, Dr. Temelso manages and maintains MERCURY consortium's high performance computing (HPC) resources (Marcy, Skylight) as a system administrator. He provides technical research support to MERCURY users and promotes the use of HPC in chemistry and other fields. In March 2017, he was also named an inaugural Foresight Institute Fellow for his work in computational chemistry. The Foresight Institute is a leading think tank and public interest organization focused on catalyzing future technologies.

Name Title Description

CHM-502

Undergraduate Research

Laboratory research of an original nature is conducted under the direct supervision of chemistry faculty. Oral presentation and formal paper required.

Berhane Temelso's research efforts are devoted to many topics linked together by the prominent role hydrogen bonding plays in each. Along with Provost George C. Shields, he investigates the structure and property of molecular clusters using computational methods.

Temelso research, figure 1

Figure 1. We apply computational chemistry tools to problems in physical and atmospheric chemistry.



Initial Stages of Sulfate Aerosol Formation

We apply computational chemistry methods to model the formation of atmospheric aerosols at a molecular level. The end goal is to explain the growth of nanoscale small gas phase clusters to large aerosols and cloud droplets in the micrometer range, as illustrated in Figure 2. While current understanding of aerosol formation mechanisms has improved a lot in the last ten years, many questions, particularly those regarding sub-critical size regime of 3nm diameter or less, remain unanswered. Understanding aerosol formation pathways in the presence of different component vapors, temperature and pressure conditions will provide valuable information about the size and distribution of aerosols in the atmosphere. That will minimize the large uncertainty associated with the role of aerosols on the global climate and refine models used to understand the severity of global warming and aerosols’ possible role in mitigating it.

Temelso research, figure 2

Figure 2. We study the effect of bases on the initial stages of sulfate aerosol formation.



Structures and Properties of Water Clusters and Other Hydrogen Bonded Systems

We they study the structure and dynamics of small water clusters in collaboration with experimental colleagues. Water is the most fundamental molecule for life and it plays a key role in many processes. However, developing a water model that can describe all its unusual and crucial properties has proven difficult. We predict the most stable water clusters under different conditions and compare these predictions with experimental findings. For example, the next figures show three water hexamers (prism, cage and book) that were predicted to be stable in silico (top) and their experimentally observed rotational spectrum (bottom).

Temelso research, figure 3

Figure 3. Computations predicted the Prism, Cage, and Book (H2O)6 isomers to be equally stable at 0 Kelvin.



Temelso research, figure 4

Figure 4. Rotational spectroscopy by our experimental collaborators was able to definitively identify the co-existence of the Prism, Cage, and Book (H2O)6 isomers around 0 Kelvin.



Developing Tools to Study Hydrogen Bonded Systems

Because these molecular clusters are held together by weak and dynamic hydrogen bonds, the kinds of structures they can form and their relative stability is very hard to determine. We develop and apply different tools to 1) sample the large number of configurations these clusters can adapt efficiently and 2) determine which ones are important. For example, we have applied the protocol below to systems ranging from water clusters and sulfate aerosols to small peptides.

Temelso research, figure 5

Figure 5. A protocol to efficiently search a large number of configurations and determine the most stable molecular clusters.



One recently developed resource is ArbAlign which is a web and command line tool to align any two isomers for accurately assessing their similarity. Another work under development is a Molecular Clusters Repository to compile and share published structures and energies of molecular clusters in a convenient way.

These research projects are largely funded by National Science Foundation (NSF). The calculations require significant computational resources and take advantage of large computer clusters such as a local MERCURY cluster as well as others managed by NSF (XSEDE) and Department of Energy (NERSC).

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Education
Ph.D., Georgia Institute of Technology
B.A., Berea College
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