Atmospheric Integrated Research at University of California, Irvine

Chemistry, Processes, and Measurements

Prof. R. Benny Gerber

Contact Information

University of California, Irvine
334A Rowland Hall
Mail Code: 2025
Irvine, CA 92697

(949) 824-6758

Profesor of Chemistry; Professor of Theoretical and Physical Chemistry and Fiedler Chair in Chemistry, Hebrew University of Jerusalem, Israel [Ph.D. from University of Oxford, England]. Professor Gerber brings expertise in the quantum chemical simulation of atmospherically relevant systems to the ORU.

Prof. Gerber’s research interests include the dynamics of molecular processes in clusters, in the solid state and at surfaces, vibrational spectroscopy and potential energy functions biological molecules, quantum simulation methods for spectroscopy and dynamics of many-atom systems, and chemical processes of atmospheric importance.

Splitting his time between teaching and research posts at UCI and The Hebrew University of Jerusalem, a major focus of Dr. Gerber’s research is chemical reaction dynamics at very low temperatures, dynamics calculations incorporating quantum effects at low temperatures, and the combination of electron structure methods with dynamics of chemical reactions. He carries out theoretical calculations to test reaction mechanisms proposed by the experimentalists in AirUCI. Vibrational spectroscopy is among the main tools of physical chemistry in the exploration of molecular properties. Interpretation of the experiments requires theoretical calculations of the spectra, and for large molecules this is a formidable challenge. It implies calculations of the wave functions and energy levels of many interacting vibrational degrees of freedom. An algorithm developed by the group in recent years, the Vibrational Self-Consistent Field (VSCF) method led to major progress on this problem, and has emerged as a leading tool in this field.

Comparison with experiments, using this computational method, has already led to the unraveling of properties of biological molecules, large hydrogen-bonded clusters and molecules and complexes of atmospheric importance. The VSCF algorithms developed by the Gerber group are extensively used also by other theoretical and experimental groups.

A recent direction of the Gerber group includes methods that combine electronic structure methods with the dynamics of chemical reaction processes. Very interesting results were recently obtained on the mechanisms and rates of several atmospherically important reactions, including proton transfer and recombination with anions, and ionization of NOx molecules in water. Another major direction of the Gerber group is to use theoretical calculations to explore, and sometimes predict, novel types of molecules. One area of major impact has been noble gas chemistry. A completely new chemical family of noble gas molecules involving noble gas atoms was predicted theoretically in this work, prepared experimentally by groups in Finland and Russia, with a major ongoing effect on the field. 

Selected Honors and Awards: 
Graham Senior Scholarship, Pembroke College, University of Oxford, 1966
Senior Mathematical Prize of outstanding Research Thesis, Oxford University, 1968
Fellow of the American Physical Society, elected 1989
Saerree K. and Louis P. Fiedler Chair in Chemistry, from 1989
Michael Milken Prize for long-standing excellence in Teaching Hebrew University, 1990
Max-Planck Research Award (by the Alexander von Humboldt Foundation, Germany, 1991
I.M. Kolthoff Prize in Chemistry (by the Technion, Haifa, 1992)
Medal of the University of Helsinki and Rector’s invited lecturer, University of Helsinki, Finland, 1993
Israel Chemical Society Prize, 2004
Medal of the Institute of Chemistry and Biochemistry, Czech Academy of Sciences, 2006
Foreign Member of the Finnish Academy of Sciences and Letters, elected 2007

Prof. Filipp U. Furche

Contact Information

University of California, Irvine
2135 Natural Sciences II
Mail Code: 2025
Irvine, CA 92697

(949) 824-5051

Professor of Chemistry [Ph.D. in Chemistry, Universität Karlsruhe (TH)]. Professor Furche brings his theory expertise, particularly in electronic structure, to apply to the complex systems found in the atmosphere and in biological systems.
The goal of research in his group is to develop new electronic structure methods and to apply them to chemistry. Many successful theoretical concepts in chemistry share the following characteristics: (i) They provide useful accuracy at a reasonable price, (ii) they are robust, i.e., applicable to a variety of different systems and properties. The Furche group uses these criteria to select, develop, and improve electronic structure methods.
A focus is on efficient algorithms for molecular property calculations. Such calculations are needed to decode the complex spectroscopic information provided by the ORU's experimental groups and relate them to molecular structure. In particular, the Furche group aims to control the explosion of computational cost for larger systems which severely limits traditional electronic structure methods. For example, excited state structures and emission energies of molecules with well over 100 atoms can be computed with an efficient analytical excited state gradient implementation that was recently developed in Furche's lab and is based on time-dependent density functional theory (TDDFT). Other properties of interest to the ORU's experimental groups include (non-)linear optical properties, e.g. polarizabilities, Raman intensities, chiroptical properties such as circular dichroism (CD), and vibrational spectra. These developments are made available through the TURBOMOLE quantum chemistry package.
Often, Furche's methods allow pioneering applications to systems and properties that were not accessible before. For example, the photoexcited states of 4-(dimethylamino)benzonitrile causing its unusual dual fluorescence were assigned by Furche and co-workers for the first time using TDDFT calculations. Within the ORU, such methods will be applied to study photochemical reactivity and excited state dynamics of atmospheric contaminants in close collaboration with experimental and other theoretical groups.

Research Interests: 
  • Theoretical and Computational Chemistry
Selected Honors and Awards: 
Fellow, German National Academic Foundation (Studienstiftung des deutschen Volkes), 1995
Chemical Society of Karlsruhe graduation Award, 1998
Dr. Otto Röhm Memorial Foundation Award, 2003
Heinz Maier- Leibnitz Prize of the German Research Foundation (DFG), 2004
Appointed to The Young Academy (Die Junge Akademie), 2006
Dozentenstipendium of the German Chemical Industry Fund, 2007 (awarded up to five excellent young scientists per year)
LiseMeitner-Minerva Outstanding Young German Scientist Award, 2008
Dirac Medal of the World Association of Theoretical and Computational Chemists, 2013
Early-Career Award in Theoretical Physical Chemistry, 2014
UCI Chancellor’s Award for Excellence in Fostering Undergraduate Research, 2017

Prof. Barbara J. Finlayson-Pitts

Contact Information

University of California, Irvine
328 Rowland Hall
Mail Code: 2025
Irvine, CA 92697
Group web site:

(949) 824-7670

Founder and co-Director, AirUCI Institute.  Professor of Chemistry and UCI Distinguished Professor [Ph.D. in Chemistry from University of California, Riverside]. Professor Finlayson-Pitts brings expertise in laboratory experiments and a broad background in atmospheric chemistry to the ORU.

Professor  Finlayson-Pitts has been Director of the AirUCI Institute, initially funded by the National Science Foundation, since its inception in 2004. Her research is directed primarily to elucidating the kinetics, mechanisms, and photochemistry of chemical reactions and processes at the surfaces of airborne particles. Reactions of organic (gasoline-like) compounds and nitrogen oxides that collect on surfaces of these particles—as well as structures, vegetation, and other objects—are not at all well understood, yet might be quite important since they occur close to the earth's surface where we live and breathe.

The field of atmospheric chemistry encompasses the chemical and physical processes playing key roles in the natural and polluted atmosphere, from urban to remote areas and from the lower to the upper atmosphere. Understanding these processes requires field measurements; the development, testing, and application of models; and laboratory studies of kinetics and mechanisms.

Research in her laboratory is directed primarily to elucidating the fundamental kinetics, mechanisms, and photochemistry of relevant gaseous reactions as well as heterogeneous processes at the surfaces of, and in, particles. She has a number of collaborations with faculty in the Department of Chemistry and Mechanical and Aerospace Engineering, as well as at other institutionsdomestically and internationally, that help to develop an integrated understanding of these systems from the molecular level to ambient air.

There are four overall systems of current interest:

  • reactions of sea salt particles to generate photochemically active halogen gases such as Cl2, Br2, and BrCl
  • reactions of oxides of nitrogen at aqueous interfaces and in thin water films on surfaces to generate HONO and other species such as HNO3 and N2O
  • reactions of organics in and on particles, and reactions that lead to new particle formation and growth
  • atmospheric fates of neonicotinoids and their role in food security and agricultural sustainability

Experimental approaches used for elucidating the chemistry include Fourier transform infra-red spectrometry (FTIR), diffuse reflectance infra-red Fourier transform spectroscopy (DRIFTS), attenuated total reflectance FTIR (ATR-FTIR), long path FTIR, differential optical absorption spectrometry (DOAS), and various mass spectrometry methods. In addition, two unique aerosol chambers equipped with particle generation and sizing systems, long path FTIR, DOAS, and atmospheric pressure ionization mass spectrometry (API-MS) are applied to studying the formation of new particles and their interactions of gases in real time.

Research Interests: 
  • Atmospheric, Physical Chemistry, and Analytical Chemistry
Selected Honors and Awards: 
Governor General's Medal, Trent University, 1970
Woodrow Wilson Fellowship, 1970
National Research Council of Canada Science Scholarship in 1970 and a Postgraduate Scholarship in 1974 (were not used since both could be applied only in Canada)
Outstanding Young Women of America, 1979
Meritorious Performance and Professional Promise Awards (1984, 1986 and 1988) at California State University, Fullerton
Honorary Member into the Golden Key National Honor Society
Distinguished Faculty Member/Faculty Marshal, School of Natural Science and Mathematics, California State University, Fullerton, 1990
Alumni Lecturer, Trent University, Peterborough, Canada, 1990-91
J. Diefenderfer Award for Outstanding Contributions to Students, California State University, Fullerton, 1991
State of California Governor's Employee Safety Award, 1991
Fellow of the American Association for the Advancement of Science, 1993
Japan Society for the Promotion of Science Fellowship, 1994
UCI School of Physical Sciences Award for Outstanding Contribut ions to Undergraduate Education, 1996-1997
Orange County ACS Service Through Chemistry Award, 1999
UCI Graduate Voice Faculty Mentor Award, 2000
Fellow of the American Geophysical Union, 2002
American Chemical Society Award for Creative Advances in Environmental Science and Technology, 2004
American Academy of Arts & Sciences, 2006
National Academy of Sciences, 2006
UCI Distinguished Professor, 2006
ACS Tolman Medal, 2008
Coalition for Clean Air's Carl Moyer Award for Scientific Leadership and Technical Excellence for body of work in restoring clean air to California, 2009

Prof. Michael B. Dennin

Contact Information

University of California, Irvine
4129 Frederick Reines Hall
Mail Code: 4575
Irvine, CA 92697

(949) 824-2995

Professor of Physics & Astronomy; UCI Vice Provost for Teaching and Learning [Ph.D., University of California, Santa Barbara]. Professor Dennin brings expertise in laboratory studies on the behavior of biologically relevant organics, including proteins, to the ORU. Professor Dennin's main research interests are in systems that are driven out of equilibrium and model systems for biological membranes. Some of the questions focused on in his lab include:

  • How does the spatial organization of lipid domains impact protein-membrane interactions?
  • Can we understand fluctuations during the flow of complex fluids in terms of an effective temperature?
  • Can we use fluctuations in probe particles to understand the response of biologically relevant networks to external stresses?

A number of model systems are studied in his lab in an attempt to answer these, and other,
questions. One of the main tools is Langmuir monolayers (single layers of molecules at the airwater interface). This system offers an ideal environment for studying interfacial interactions that are relevant to biological processes. Current projects in biological physics consider the interaction between proteins and monolayers and the mechanical properties of actin- lipid complexes. These complexes play an important role in the structural integrity of cells. This work is done in collaboration with faculty from biology and chemistry.

Research Interests: 
  • Experimental condensed matter
Selected Honors and Awards: 
UCI Academic Senate Distinguished Faculty Award for Teaching (2007)
UCI Teaching Excellence Award, School of Physical Sciences (2006)
UCI Distinguished Assistant Professor Award for Research (2001 - 2002)
Cottrell Scholar (2000 - 2006)
Alfred P. Sloan Research Fellow (2000 - 2004)
Chancellor's Award for Excellence in Fostering Undergraduate Research (2000)
Outstanding/Inspirational Professor within School of Physical Sciences (1999)
Research Innovation Award, presented by Research Corporation (March 1999)

Prof. Donald R. Blake

Contact Information

Department of Chemistry
University of California, Irvine
570 Rowland Hall
Mail Code: 2025
Irvine, CA 92697

(949) 824-4195

Professor of Chemistry at UC Irvine.

Ph.D. in Chemistry, University of California Irvine.

Professor Blake brings state-of-the-art techniques for measuring trace gases in air and in human breath to the ORU.  Atmospheric composition is changing at an unprecedented rate. His research group identifies and quantifies atmospheric gases in (a) remote locations throughout the Pacific region from Alaska to New Zealand: (b) highly polluted cities throughout the world; and (c) areas with special conditions, such as burning forests and/or agricultural wastes, or the marine boundary layer in oceanic locations with high biological emissions. Whole air samples are collected on land, ships, and aircraft and are returned to his  laboratory for analysis.

Gas chromatography utilizing flame ionization detection, electron capture detection, and mass spectrometry is the main analytical tool. A three-gas chromatograph analytical system is used to quantify about 150 halocarbons, nonmethane hydrocarbons, and alkyl nitrates ranging in mole fraction from about 2 parts per billion to 10 parts per quadrillion.

In an attempt to determine "background" concentrations of selected trace gases, since 1978 he and his team have been collecting air samples at surface locations every three months in Pacific regions from northern Alaska to southern New Zealand. Results from this "background" study recently led to their  discovery that methyl bromide, a gas that significantly affects stratospheric ozone concentrations, has a tropospheric seasonal cycle. This finding provides an important constraint on hemispheric and seasonal methyl bromide sources and removal processes.

Energy use, principally fossil fuel combustion, in eastern Asia has increased substantially during the past decade and likely will continue into the next decade. Concentration data for samples collected in various Chinese cities and rural areas by group members and colleagues from Hong Kong and Guangzhou will be used to help better constrain emission inventories used in chemical models of the atmosphere.

Since 1988 his research group has been involved in NASA- and NSF-sponsored airborne projects. The general motivation for these experiments is regional or global change. For example, the 1991 and 1994 NASA Pacific Exploratory Missions-west (PEM-west) were designed in part to determine baseline concentrations of trace gases and aerosols in air advected from the Asian continent.

NASA’s 2001 TRACE-P airborne mission flown in the same region and season (winter/spring) as the 1994 PEM and provided valuable information regarding changes in atmospheric concentrations of important trace gases. The Japanese Space Agency missions (PEACE) flown in winter and spring of 2002 were in part designed to extend the seasonal observations of the TRACE-P project. In 2004 and 2006 the group flew on NASA’s INTEX missions that were designed to study chemistry and transport of pollutants from mega cities. NSF also funded the 2006 Mexico City airborne study. In 2007 the group flew on NASA’s TC4 mission in which upwelling of tropical air into the upper troposphere/lower stratosphere was studied. In 2008 the group flew on the NASA DC-8 aircraft for a polar mission in which boreal forest fire emissions and Arctic haze were studied.

Graduate students are involved in building equipment, aircraft integration, collecting samples during flights, analyzing samples at his home laboratory, interpreting data, preparing manuscripts, designing sampling studies for various projects, and writing proposals. 

Research Interests: 
  • Atmospheric chemistry
  • Analysis of trace gases in exhaled breath
Selected Honors and Awards: 
American Chemical Society Award for Creative Advances in Environmental Science and Technology 2013
Elected Fellow of AGU 2009
Lauds and Laurels 2009
Elected Fellow of AAAS 2008
Outstanding Contributions to Undergraduate Education, Physical Sciences 2008
NASA Group Achievement Award 1993, 1998, 2000, 2006, 2009
Outstanding Professor Alpha Phi Society 2000, 2002, 2005
ACS Chuck Bennett Service through Chemistry 2004
Excellence in Undergraduate Research 2001
UCI Chemistry Department Outstanding Teaching Award 1979
Bank of America Chemistry Award 1975