Past Seminars & Events
Professor Edgar Arriaga Kick Off Seminar
Departmental Seminar
Professor Edgar Arriaga
Department of Chemistry
University of Minnesota
Host: Professor Valerie Pierre
Expanding the Repertoire for Single Cell Analysis through Mass Cytometry
The analysis of single cells could open the gates to understand the molecular basis of cellular interactions that define the origins of human disease and aging. Early single cell analyses efforts demonstrated feasibility, but lacked the scalability needed in the clinical and biomedical fields. Mass cytometry (a.k.a. Cytometry by Time-of-Flight, CyTOF) is a relatively new technique that has combined flow cytometry and mass spectrometry to define a high-throughput and multi-parametric analysis of single cells. This presentation will describe how we are applying chemical principles to expand the use of mass cytometry, to investigate the foundations of human aging, and expand its scope to the analysis of individual organelles.
Research
Our research efforts combine expertise in bioanalytical chemistry, chemical biology, and biomedical engineering. We develop unique methods and instrumentation to characterize the chemical, biochemical, and physiological properties of single biological cells and their subcellular components (organelles). These resources enable single cell and subcellular studies that are essential to investigate biological complexity, which presently sets limitations to the research carried out in the biomedical and biotechnological fields. Within these fields we strive to help answers key questions related to the aging process, diabetes and obesity and neurodegeneration as we apply our developments to biological models including mammalian cell cultures, murine and human skeletal muscle, and Caenorhabditis elegans.
Professor Edgar Arriaga
B.S. Universidad del Valle de Guatemala, 1985
Ph.D. Dalhousie University in Nova Scotia, 1990
Post-Doctorate University of Kansas Medical Center, 1990-1991, University of Alberta, 1992-1998
3rd-year Graduate Research Symposium
The 20th annual Chemistry Graduate Student Symposium is being held May 20, 2021 virtually on Zoom. The symposium primarily consists of research presentations by third-year graduate students in the Chemistry Ph.D. program at the University of Minnesota. Presentations will take place in four concurrent sessions and will be 20 minutes in length with an additional 5 minutes reserved for discussion
Professor Teri Odom
Professor Teri Odom
Department of Chemistry
Northwestern University
Host: Professor Renee Frontiera
Resolving Nano-bio Interactions at the Single-Nanoconstruct Level
Nanotechnology offers unique strategies for minimally invasive and localized approaches to diagnose and treat diseases. For example, nanoparticles have been explored in a range of applications, including as drug delivery vehicles, imaging probes, and therapeutic agents. Although increased therapeutic efficacy has been realized, direct visualization of how engineered nanoparticles interact with specific organelles or cellular components has been limited. Such interactions will have implications for fundamentals in cancer biology as well as in the design of translational therapeutic agents. This talk will describe how drug-loaded gold nanostars can behave as optical probes to interrogate how therapeutic nanoconstructs interact with cells at the nanoscale. We will focus on model cancer cell systems that can be used to visualize how gold nanostar nanoconstructs target cells, rotate and translate on the plasma membrane, are endocytosed, and are trafficked intracellularly. Finally, we will discuss how the different motions provide insight into whether the therapeutic nanoconstructs will retain their targeting abilities.
Professor Odom
Professor Teri Odom's group focuses on “making precious metals more precious” by controlling the size and shape of noble metals at the nanoscale. Her group's strategies include the development of new nanofabrication tools to create three-dimensional architectures with structural function that can span three-orders of magnitude simultaneously. We are also pursuing simple and scalable approaches to synthesize anisotropic particles. To understand the details of how light interacts with these structures, they use modeling to calculate the optical properties of single particles as well as the collective effects of assemblies of nanoparticles. Applications of these unique materials include nanomedicine, photovoltaics, sensing, and imaging.
Professor Odom is the Charles E. and Emma H. Morrison Professor of Chemistry, chair of the Department of Chemistry, and professor of Materials Science and Engineering at Northwestern University. She is editor-in-chief or Nano Letters. She earned her bachelor's degree in chemistry from Stanford University, her doctorate in chemical physics from Harvard University, and was a post-doctoral researcher at Harvard.
Albert J. Moscowitz Memorial Lectureship
The Albert J. Moscowitz Memorial Lectureship in Chemistry was established by friends and colleagues of Professor Albert J. Moscowitz (1929-1996) to honor his many contributions to molecular spectroscopy. He was known for his research on the interpretation of optical rotation and circular dichroism spectra in terms of the structures of chiral molecules. In collaboration with colleagues in the medical sciences, he developed important applications of his methods to biomedical systems. Throughout his career, Moscowitz held numerous visiting professorships at other universities, and served on the editorial boards of the leading journals in chemical physics. His work was honored by election as Foreign Member of the Danish Royal Academy of Sciences and Letters, and as a Fellow of the American Physical Society.
Past Albert J. Moscowitz lecturers include Bruce Berne, Columbia University (2000), R. Stephen Berry, University of Chicago (1998), Jean-Luc Bredas, University of Arizona (2002), Mike Duncan, University of Georgia (2010), Crim F. Fleming, University of Wisconsin (2006), C. Daniel Frisbie, University of Minnesota (1999), Mike Frisch, Gaussian (2008), Anthony Legon, University of Bristol (2013), Marsha Lester, University of Pennsylvania (2011), Frank Neese, Max-Planck Institute for Chemical Energy Conversion (2014), Stuart Rice, University of Chicago (2000), Peter Rossky, University of Chicago (2006), Giacinto Scoles, University of Princeton (2004), Benjamin Schwartz, University of California, Los Angeles (2007), Hirata So, University of Illinois, Urbana-Champaign (2011), Walter Thiel, Max Plank Institute, Muelhiem (2002), Zhen-Gang Wang, CalTech (2014), Georg Kresse, University of Vienna (2016), Emily A. Carter, Princeton University (2017), Martin Moskovits, University of California, Santa Barbara (2018), and Veronique Van Speybroeck, Ghent University (2019).
Professor Ekaterina Pletneva
Professor Ekaterina Pletneva
Department of Chemistry
Dartmouth College
Host: Professor Ambika Bhagi-Damodoran
Ligands, Protons, Neighboring Redox Centers, and Protein Fold in Redox Reactions of Heme Proteins
Electron-transfer reactions are essential to function of heme proteins as enzymes and electron carriers. In many of these systems the movement of electrons is coupled to other processes such as changes in protonation and protein conformation. Further, hemes are often incorporated into strings of multiple redox centers and their redox properties are strongly affected by their redox neighbors. Our understanding of these important redox-linked processes is incomplete, in part because they cannot be always readily observed. We employ a number of approaches to probe these elusive phenomena in c-type cytochromes and their relevance to biological redox mechanisms.
A small protein cytochrome c (cyt c) with its flexible coordination loop offers opportunities for engineering differently-ligated heme proteins within the cyt c scaffold. We have engineered a variety of switchable proteins in which the interchanging heme iron ligands are Met, Lys, Cys, and His. Analysis of protein stability demonstrates that the protein scaffold and the polypeptide interactions with the solvent play an important role in stabilizing particular heme coordination. Ligand exchange and accompanying protein rearrangements control the rates of redox reactions in these systems. Variations in the identity and location of the dissociating or incoming ligand alter reaction rates by orders of magnitude. Protonation of the heme iron ligands and neighboring groups modify redox reactivity of our model proteins. We show that enthalpies of protonation from isothermal titration calorimetry can be used to identify the number of involved protons and sites of protonation (deprotonation) in protein redox reactions. Finally, our in vitro and in vivo studies of bacterial electron carriers cyt c4, proteins with two heme groups, illustrate the role of the diheme architecture in tuning the electron injection efficiency of these proteins in their ET reaction with cbb3 oxidases.
Professor Pletneva
Heme proteins are the main subjects of Professor Pletneva's research. In particular, researchers in her group have been focusing on ligand substitution reactions at the heme as a common platform for switching the protein structure and redox reactivity in signaling processes. They are investigating conformational properties of cytochrome c in apoptosis and correlate them to the protein peroxidase activity, which is critical for execution of this cellular pathway. We are also studying redox reactivity and folding of native sensors and engineered "switchable" proteins, in which changes in the oxidation state of the heme are linked to heme ligand substitution resulting in protein conformational rearrangements.
Professor Michael Fayer
Professor Michael Fayer
Department of Chemistry
Stanford University
Host: Professor Aaron Massari
Dynamics in concentrated LiCl and HCl solutions
Aqueous salt solutions occur widely in systems ranging from industrial processes to biological materials. Prominent examples include batteries and desalinization. The properties of aqueous electrolyte solutions involve the dynamics of water and the dynamics of ions. A closely relate problem is proton transfer in acid solutions. Proton transfer in water is ubiquitous and a critical elementary event which, via proton hopping between water molecules, enables protons to diffuse much faster than other ions. While there have been a vast number of experiments and molecular dynamics simulations investigating proton hopping in water, a direct experimental observation of proton hopping has remained elusive due to its ultrafast nature and the lack of direct experimental observables. The dynamics of the formation and dissociation of complexes of Li+ and water with methylthiocyanate (MeSCN) in very concentration LiCl solutions are explicated using two dimensional infrared (2D IR) Chemical Exchange Spectroscopy. The CN stretch is used as the vibrational probe. 2D IR spectral diffusion measurement show that MeSCN accurately reports on the hydrogen bond dynamics in pure water, making it an excellent probe of dynamics in aqueous systems. Water forms a hydrogen bond and Li+ associates with the nitrogen lone pair of the CN moiety of MeSCN. These two complexes display distinct CN peaks in the FT-IR spectrum. 2D IR is used to directly measure the chemical exchange of water and Li+ with the nitrogen lone pair of the CN moiety. 2D IR is also used to measure the spectral diffusion, which provides information on the dynamic of the concentrated salt solutions. In pure water, the spectral diffusion gives rise to a biexponential decay of the 2D IR data. In the salt solutions, triexponentials are observe. The slowest component is assigned to the time for ion clusters to randomize. 2D IR Chemical Exchange Spectroscopy was also used to extract the chemical exchange rates between hydronium and water in HCl solutions using MeSCN. Ab initio molecular dynamics simulations demonstrate that the chemical exchange is dominated by proton hopping. The observed experimental and simulated acid concentration dependences as well as a number of factors obtained from the simulations and spectral diffusion measurements make it possible to extrapolate the measured single step proton hopping time in concentrated HCl to the dilute limit. Within error the 2D IR measure hopping time yields the same value as inferred from measurements of the proton diffusion constant. It is found that the dilute limit, the proton hopping time is the same as the time for concerted H-bond rearrangement of the extended H-bond network in pure water. The results indicate that the H-bond rearrangement of the water network in which hydronium ions are embedded triggers proton hopping.
Professor Fayer
Professor Fayer earned his bachelor and master's degrees from the University of California, Berkeley. He was a professor of physics at the University of Grenoble, before joining the faculty at Stanford University. He is the David Mulvane Ehrsam and Edward Curtis Franklin professor of chemistry at Stanford University.
Researchers in Professor Fayer's lab are using ultrafast 2D IR vibrational echo spectroscopy and other multi-dimensional IR methods, which they have pioneered, to study dynamics of molecular complexes, water confined on nm lengths scales with a variety of topographies, molecules bound to surfaces, ionic liquids, and materials such as metal organic frameworks and porous silica. They are also studying dynamics in complex liquids, in particular room temperature ionic liquids, liquid crystals, supercooled liquids as well as in influence of small quantities of water on liquid dynamics. In addition, Professor Fayer is studying photo-induced proton transfer in nanoscopic water environments such as polyelectrolyte fuel cell membranes, using ultrafast UV/Vis fluorescence and multidimensional IR measurements to understand the proton transfer and other processes and how they are influenced by nanoscopic confinement.
Bryce L. Crawford Jr.
Bryce L. Crawford Jr. was a renowned Department of Chemistry professor and scientist. He died in September 2011, at the age of 96. He joined the department in 1940, and became a full professor of physical chemistry in 1946. He was chair of the department from 1955 to 1960, and was dean of the graduate school from 1960 to 1972. He retired in 1985. He loved studying molecular vibrations and force constants, and the experimental side of molecular spectroscopy and molecular structure. During World War II, Crawford worked in research on rocket propellants, making significant contributions to rocketry, and the development of solid propellants for the much larger rockets that evolved after the war. Crawford received many honors during his career, including the prestigious American Chemical Society Priestley Medal; and being named a Fellow of the Society for Applied Spectroscopy, a Guggenheim Fellow at the California Institute of Technology, and a Fulbright Fellow at Oxford University. He held the distinction of membership in three honorary science academies, and was actively involved in many professional associations.
Professor Omar Yaghi
Kolthoff Lecture #3
Professor Omar Yaghi
Department of Chemistry
University of California, Berkeley
Host: Professor Theresa Reineke
Water Harvesting from Air Anytime Anywhere
Water is essential to life. It is estimated that by 2050 nearly half of the world population will live in water stressed regions, due to either arid conditions or lack of access to clean water. This presentation outlines the parameters of this vexing societal problem and presents a solution to the global water challenge. Metal−organic frameworks (MOFs) have emerged as a unique class of porous materials capable of trapping water at relative humidity levels as low as 10%, and doing so with facile uptake and release kinetics. From laboratory testing to field trials in the driest deserts, kilogram quantities of MOFs have been tested in several generations of devices. We show that the vision of having clean water from air anywhere in the world at any time of the year is potentially realizable with MOFs and so is the idea of giving “water independence” to the citizens of the world.
Research
Professor Omar Yaghi's work encompasses the synthesis, structure and properties of inorganic and organic compounds and the design and construction of new crystalline materials. He is widely known for pioneering several extensive classes of new materials termed metal-organic frameworks, covalent organic frameworks, and zeolitic imidazolate frameworks. These materials have the highest surface areas known to date, making them useful in clean energy storage and generation. Specifically, applications of his materials are found in the storage and separation of hydrogen, methane, and carbon dioxide, and in clean water production and delivery, supercapacitor devices, proton and electron conductive systems. The building block approach he developed has led to an exponential growth in the creation of new materials having a diversity and multiplicity previously unknown in chemistry. He termed this field 'Reticular Chemistry' and defines it as stitching molecular building blocks into extended structures by strong bonds.
Professor Yaghi
Professor Yaghi received his Bachelor of Science degree from State University of New York-Albany, and doctorate from the University of Illinois-Urbana. He was a National Science Foundation Post-doctoral fellow at Harvard University. He has been on the faculties of Arizona State University, University of Michigan, and UCLA. He is currently the James and Neeltje Tretter Chair Professor of Chemistry at the University of California, Berkeley, and a senior faculty scientist at Lawrence Berkeley National Laboratory. He is the founding director of the Berkeley Global Science Institute. He is also co-director of the Kavli Energy NanoScience Institute, and the California Research Alliance by BASF.
Kolthoff Lectureship in Chemistry
Izaak Maurits Kolthoff was born on February 11, 1894, in Almelo, Holland. He died on March 4, 1993, in St. Paul, Minnesota. In 1911, he entered the University of Utrecht, Holland. He published his first paper on acid titrations in 1915. On the basis of his world-renowned reputation, he was invited to join the faculty of the University of Minnesota’s Department of Chemistry in 1927. By the time of his retirement from the University in 1962, he had published approximately 800 papers. He continued to publish approximately 150 more papers until his health failed. His research, covering approximately a dozen areas of chemistry, was recognized by many medals and memberships in learned societies throughout the world, including the National Academy of Sciences and the Nichols Medal of the American Chemical Society. Best known to the general public is his work on synthetic rubber. During World War II, the government established a comprehensive research program at major industrial companies and several universities, including Minnesota. Kolthoff quickly assembled a large research group and made major contributions to the program. Many of Kolthoff’s graduate students went on to successful careers in industry and academic life and, in turn, trained many more. In 1982, it was estimated that approximately 1,100 Ph.D. holders could trace their scientific roots to Kolthoff. When the American Chemical Society inaugurated an award for excellence in 1983, he was the first recipient.
Professor Omar Yaghi
Kolthoff Lecture #2
Professor Omar Yaghi
Department of Chemistry
University of California, Berkeley
Host: Professor Theresa Reineke
The Discovery of Covalent Organic Frameworks
The synthesis of covalently-linked organic extended structures has been a long-standing objective. The fundamental problem is that attempts to link organic molecular building blocks into extended structures often led to intractable amorphous solids and ill-defined materials, thus impeding development of this field. This changed when the reaction and crystallization conditions for making covalent organic frameworks (COFs) were worked out and reported in 2005 for 2D COFs and 2007 for 3D COFs. This advance extended the field of organic chemistry beyond discrete molecules (0D) and polymers (1D) to infinite layered (2D) and network (3D) extended structures. The discovery of reactions and crystallization conditions for making COFs using reversible as well as what is traditionally considered irreversible linkages (e.g. dioxin, olefin) will be outlined. The recent developments in (1) making large single crystals of COFs, (2) the first molecular weavings, and (3) greatly expanding structural complexity of COFs through building high valency nodes will be presented.
Research
Professor Omar Yaghi's work encompasses the synthesis, structure and properties of inorganic and organic compounds and the design and construction of new crystalline materials. He is widely known for pioneering several extensive classes of new materials termed metal-organic frameworks, covalent organic frameworks, and zeolitic imidazolate frameworks. These materials have the highest surface areas known to date, making them useful in clean energy storage and generation. Specifically, applications of his materials are found in the storage and separation of hydrogen, methane, and carbon dioxide, and in clean water production and delivery, supercapacitor devices, proton and electron conductive systems. The building block approach he developed has led to an exponential growth in the creation of new materials having a diversity and multiplicity previously unknown in chemistry. He termed this field 'Reticular Chemistry' and defines it as stitching molecular building blocks into extended structures by strong bonds.
Professor Yaghi
Professor Yaghi received his Bachelor of Science degree from State University of New York-Albany, and doctorate from the University of Illinois-Urbana. He was a National Science Foundation Post-doctoral fellow at Harvard University. He has been on the faculties of Arizona State University, University of Michigan, and UCLA. He is currently the James and Neeltje Tretter Chair Professor of Chemistry at the University of California, Berkeley, and a senior faculty scientist at Lawrence Berkeley National Laboratory. He is the founding director of the Berkeley Global Science Institute. He is also co-director of the Kavli Energy NanoScience Institute, and the California Research Alliance by BASF.
Kolthoff Lectureship in Chemistry
Izaak Maurits Kolthoff was born on February 11, 1894, in Almelo, Holland. He died on March 4, 1993, in St. Paul, Minnesota. In 1911, he entered the University of Utrecht, Holland. He published his first paper on acid titrations in 1915. On the basis of his world-renowned reputation, he was invited to join the faculty of the University of Minnesota’s Department of Chemistry in 1927. By the time of his retirement from the University in 1962, he had published approximately 800 papers. He continued to publish approximately 150 more papers until his health failed. His research, covering approximately a dozen areas of chemistry, was recognized by many medals and memberships in learned societies throughout the world, including the National Academy of Sciences and the Nichols Medal of the American Chemical Society. Best known to the general public is his work on synthetic rubber. During World War II, the government established a comprehensive research program at major industrial companies and several universities, including Minnesota. Kolthoff quickly assembled a large research group and made major contributions to the program. Many of Kolthoff’s graduate students went on to successful careers in industry and academic life and, in turn, trained many more. In 1982, it was estimated that approximately 1,100 Ph.D. holders could trace their scientific roots to Kolthoff. When the American Chemical Society inaugurated an award for excellence in 1983, he was the first recipient.
Professor Omar Yaghi
Kolthoff Lecture #1
Professor Omar Yaghi
Department of Chemistry
University of California, Berkeley
Host: Professor Theresa Reineke
Reticular Chemistry of Metal-Organic Frameworks
Linking of molecular building blocks by strong bonds into crystalline extended structures (reticular chemistry) has resulted in metal-organic frameworks and made available precisely designed infinite 2D and 3D materials. The challenges and solutions to making crystalline, permanently porous frameworks, and the ‘grammar’ of linking organic and inorganic building blocks by strong bonds will be described. The resulting structures encompass space within which molecules can be further manipulated and controlled, leading to excellent catalysts, carbon capture and conversion to fuels, and in general, new conceptual advances in carrying out covalent chemistry beyond molecules.
Research
Professor Omar Yaghi's work encompasses the synthesis, structure and properties of inorganic and organic compounds and the design and construction of new crystalline materials. He is widely known for pioneering several extensive classes of new materials termed metal-organic frameworks, covalent organic frameworks, and zeolitic imidazolate frameworks. These materials have the highest surface areas known to date, making them useful in clean energy storage and generation. Specifically, applications of his materials are found in the storage and separation of hydrogen, methane, and carbon dioxide, and in clean water production and delivery, supercapacitor devices, proton and electron conductive systems. The building block approach he developed has led to an exponential growth in the creation of new materials having a diversity and multiplicity previously unknown in chemistry. He termed this field 'Reticular Chemistry' and defines it as stitching molecular building blocks into extended structures by strong bonds.
Professor Yaghi
Professor Yaghi received his Bachelor of Science degree from State University of New York-Albany, and doctorate from the University of Illinois-Urbana. He was a National Science Foundation Post-doctoral fellow at Harvard University. He has been on the faculties of Arizona State University, University of Michigan, and UCLA. He is currently the James and Neeltje Tretter Chair Professor of Chemistry at the University of California, Berkeley, and a senior faculty scientist at Lawrence Berkeley National Laboratory. He is the founding director of the Berkeley Global Science Institute. He is also co-director of the Kavli Energy NanoScience Institute, and the California Research Alliance by BASF.
Kolthoff Lectureship in Chemistry
Izaak Maurits Kolthoff was born on February 11, 1894, in Almelo, Holland. He died on March 4, 1993, in St. Paul, Minnesota. In 1911, he entered the University of Utrecht, Holland. He published his first paper on acid titrations in 1915. On the basis of his world-renowned reputation, he was invited to join the faculty of the University of Minnesota’s Department of Chemistry in 1927. By the time of his retirement from the University in 1962, he had published approximately 800 papers. He continued to publish approximately 150 more papers until his health failed. His research, covering approximately a dozen areas of chemistry, was recognized by many medals and memberships in learned societies throughout the world, including the National Academy of Sciences and the Nichols Medal of the American Chemical Society. Best known to the general public is his work on synthetic rubber. During World War II, the government established a comprehensive research program at major industrial companies and several universities, including Minnesota. Kolthoff quickly assembled a large research group and made major contributions to the program. Many of Kolthoff’s graduate students went on to successful careers in industry and academic life and, in turn, trained many more. In 1982, it was estimated that approximately 1,100 Ph.D. holders could trace their scientific roots to Kolthoff. When the American Chemical Society inaugurated an award for excellence in 1983, he was the first recipient.
Professor Nandini Ananth
Professor Nandini Ananth
Department of Chemistry & Chemical Biology
Cornell University
Host: Professor Aaron Massari
A Study of Singlet Fission in Bipentacenes
We investigate the mechanisms of Singlet Fission (SF), a phenomenon where an initial photo-excited singlet state spontaneously evolves into a correlated triplet state that can subsequently decorrelate into two triplets. We probe different aspects SF in bipentacenes through both high-level electronic structure studies and simple semi-empirical theories to arrive at rules for identifying SF-active chromophores that absorb intensely in the visible region. Further, we study the recombination rates of the correlated triplet state produced by SF using a new, singularity-free formulation for nonradiative rates. We also show that it is possible to identify key vibronic modes in the recombination process. Finally, we discuss the real-time dynamic methods we have developed to enable atomistic simulations of SF.
Professor Ananth
Professor Ananth's group seeks to understand the molecular origin of chemical selectivity in natural and synthetic systems using theoretical simulation techniques derived from the principles of quantum and classical mechanics. Research interests include:
- Developing semiclassical and path-integral based model dynamics to simulate interesting chemistry in the condensed-phase.
- Developing approximate methods for quantum dynamics that are able to incorporate quantum effects like zero-point energy, tunneling, and coherence and to describe electronically nonadiabatic processes, while retaining the favorable scaling in computational cost with system size exhibited by classical molecular dynamics simulations.
- Understanding the molecular origin of chemical selectivity in natural and synthetic systems.
- Investigating exciton chemistry in organic photovoltaics, multi-electron chemistry in tri-metal-center transition metal complexes, and vibrationally promoted hot-electron chemistry in reactions at metal surfaces.
Goals are to use a combination of theory, electronic structure, and quantum dynamics to 1) uncover the detailed mechanisms of novel charge and energy transfer phenomena, 2) identify productive reaction pathways/intermediates as well as competing loss mechanisms, 3) isolate significant factors, such as chemical environment, relative geometries, and temperature that determine dominant pathways, 4) construct experimentally verifiable hypotheses to enhance charge/energy transport properties of specific materials, and 5) build a database of transferable design principles that can be used predictively in the development of novel materials.
Professor Ananth
Nandini Ananth was born in Chennai, India. She attended Stella Maris College in Chennai, and graduated with a bachelor's degree in chemistry. She then joined the master's program in chemistry at the Indian Institute of Technology Madras. Here she developed a strong interest in quantum mechanics and carried out research on implementing logic gates for quantum computing using Nuclear Magnetic Resonance. During this time, she also received a Summer Research Fellowship from the Jawaharlal Nehru Center for Advanced Scientific Research and was introduced to semiclassical dynamics at the Indian Institute of Science, Bangalore. This further solidified her interest in theoretical chemistry and chemical dynamics. Ananth moved to the United States to pursue doctoral research at the University of California, Berkeley, working on developing semiclassical methods to model quantum dynamical behavior in complex chemical reactions. Upon graduation, she accepted a position as post-doctoral scholar at the California Institute of Technology, Pasadena, where her research focused on developing path-integral methods for the simulation of electronically nonadiabatic processes in the condensed phase. She joined the faculty of the Department of Chemistry and Chemical Biology at Cornell University in 2012.
Professor Francesco Evangelista
Professor Francesco Evangelista
Department of Chemistry
Emory University
Accelerating Quantum Chemistry with Quantum Computers
An outstanding challenge in modern electronic structure theory is simulating chemistry problems that involve open-shell species, such as bond-breaking reactions, photochemical processes, transition metal catalysis, and molecular magnetism. A common feature of all of these problems is the emergence of strong electron correlation effects or quantum mechanical entanglement. Modeling strong correlation is considered a hard problem since, in the most general case, it has a computational cost that scales exponentially with the number of electrons. Quantum computation offers an intriguing approach to accelerate the simulation of strongly correlated electrons. With sustained progress in quantum device engineering, there is a realistic expectation that medium-sized quantum computers (100-200 qubits) will be available in the near future. These devices could enable computations on systems that are classically intractable and open up new applications of computational chemistry. This talk will give an overview of quantum computing approaches for quantum chemistry and describe my group's efforts to develop hybrid quantum-classical methods that combine renormalization group theory and quantum computing.
Professor Evangelista
Professor Evangelista's theoretical chemistry research focus is the development of new electronic structure methods to address chemical phenomena that are not well understood. Having a predilection for rigorous theoretical approaches that follow from first principles, his research group is particularly fond of many-body methods (e.g. coupled cluster theory), but doesn't shy away from density functional theory.
Evangelista earned his doctorate in chemistry from the University of Georgia, his master's in physical chemistry from the University of Pisa, and his undergraduate degree from the Scuola Normale Superiore di Pisa. He also was an Alexander von Humboldt Junior Fellow in Mainz, Germany, and a post-doctoral associate at Yale University. He has been a professor at Emory University since 2013.