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Theoretical Chemistry

at Northwestern University

A Long-Standing World Leader

The fast-paced advances in computing technologies and the continued development of new theoretical models, combined with the growing sophistication of experimental techniques, render theoretical and computational chemistry among the most exciting fields within the chemical sciences. The Chemistry Department at Northwestern University is a long-standing world leader in the advancement of theoretical chemistry, with a strong faculty representation of theoretical chemists, and with a tradition of close collaborations with experimentalists. The result of this exceptional activity is a robust research program covering such diverse topics as autonomous molecular motors, the self-assembly of DNA, and the light-to-energy conversion in photosynthesis. The synergy with experiments in the department extends all the way from suggesting new molecules for optoelectronic applications to developing insights into ultra-short dynamics of quantum systems. Many graduate students and postdoctoral fellows have shared appointments between theoretical and experimental groups; an integration between experiment and theory that is a hallmark of Northwestern, and one that continues to provide excitement and challenges.

Principal Investigators

Todd Gingrich

Assistant Professor


 

Todd Gingrich

 

The Gingrich group applies analytical and computational methods to problems in statistical mechanics, stochastic thermodynamics, chemical kinetics, and biophysics. In particular, we seek principles and numerical techniques to describe nonequilibrium chemical dynamics. Inspired by biological systems that utilize chemical fuels to drive nonequilibrium processes, we aim to develop tools that can aid in the design of artificial systems with similar capabilities.

   847-491-4048

   todd.gingrich@northwestern.edu

Group Website

 

 

Erik Luitjen

Professor by Courtesy


 

Erik Luijten

 

My research focuses on the statistical mechanics and thermodynamics of materials, with a strong emphasis on complex fluids, such as polymeric systems, colloids, electrolytes, and active matter. These systems are studied predominantly by means of computer simulations, through which we aim to realize our primary goals: First, to understand experimentally observed phenomena from the underlying microscopic features of a system, and second, to test the predictive value of analytic theories describing these systems. The insight thus gained allows the prediction of yet unknown properties of materials and the design of new materials.

   847-491-4097

   luijten@northwestern.edu

Group Website

Monica Olvera de la Cruz

Professor by Courtesy


 

Monica Olvera de la Cruz

 

Olvera de la Cruz develops theoretical models to determine the conformation, organization and dynamics of macromolecules in complex environments including multicomponent solutions of heterogeneous synthetic and biological molecules, and molecular electrolytes. Her group design functional nano-structured materials by developing algorithms to describe the organization of amphiphiles, copolymers and polyelectrolytes into fibers, gels, membranes and crystals. They analyze interfaces in complex fluids and identify their relevance to biology and to biomimetic functions.

847-491-7801

   m-olvera@northwestern.edu

Group Website

Mark A. Ratner

Emeritus Professor


 

 

Mark Ratner is a materials chemist, whose work focuses on the interplay between molecular structure and molecular properties. This includes such aspects as molecular electronics, molecular optoelectronics, molecular systems design and biomolecular behavior, as well quantum and classical methodologies for understanding and predicting molecular structure and response. The major focus of his research for the last three decades has been the understanding of charge transfer and charge transport processes based on molecular structures, ranging from nonadiabatic intramolecular behavior to aspects of molecular devices, including photovoltaics, conductive polymers, molecular transport junctions and molecular switches.

847-491-5652

   ratner@northwestern.edu

Group Website

George Schatz

Professor


 

 

Our research involves theory and computation as applies to problems in nanotechnology, properties of materials, macromolecular structures and dynamics, molecular self-assembly, optics, materials physics and biophysics. We are also interested in electronic structure methods, in quantum and classical theories of dynamical processes, and in using these methods to study the reactions of molecules at interfaces.

   847-491-5657

   g-schatz@northwestern.edu

Group Website

 

 

 

Tamar Seideman

Professor


 

 

We are a theoretical and numerical research group at the fascinating interface between chemistry, physics, and material sciences. Problems of specific interest include coherent control and coherence spectroscopies in isolated molecules and in dissipative media; quantum transport, current-driven dynamics and molecular machines; ultrafast nanoplasmonics and information guidance in the nanoscale; the interaction of matter with intense laser fields; and mathematical method development.

   847-467-4979

   t-seideman@northwestern.edu

Group Website

 

 

 

Igal Szleifer

Professor by Courtesy


 

 

The focus of our research is in the molecular modeling of biointerphases. Our work is aimed at the fundamental understanding of the properties of complex molecular systems that encompass problems at the interface between medicine, biology, chemistry, physics and materials science. Our group concentrates on the development and application of theoretical approaches that enable the study of the systems of interest at the molecular level. The results of these studies are then used in the design of optimal materials that interact with biological environments. Most of our projects are carried out in close collaboration with experimental collaborators. Our theoretical work has the dual purpose of: 1) the fundamental understanding of what are the molecular factors that determine the properties and behavior of the interactions between biological environments and synthetic systems, and 2) the ability to predict in a quantitative way experimental systems in order to use the theoretical approaches as a device tool for the engineer of new materials, such as biocompatible materials and drug carriers.

   847-467-0674

   igalsz@northwestern.edu

Group Website

Roel Tempelaar

Assistant Professor


 

 

Our research seeks to unravel how quantum mechanics dictates the optical and dynamical properties of biologically relevant and emerging materials. In many such materials, a multitude of components such as electrons, nuclei, and optical modes interact, resulting in behavior that seems nontrivial based on known fundamental principles. Examples can be found in the light-to-energy conversion in photosynthesis, charge interactions in semiconducting atomic monolayers, and the hybridization of photons and electronic states inside nano cavities. By developing new numerical and analytical tools we make such behavior comprehensible, while advancing our fundamental understanding of the chemistry and physics at the nano scale. This research benefits from collaborations with experimentalists, especially those applying optical techniques to study dynamical phenomena on-the-fly.

   roel.tempelaar@northwestern.edu

Group Website

 

 

Research Professors


 

 

Kevin Kohlstedt

kkohlstedt@northwestern.edu

Group Website

 

 

 

Trung Nguyen

trung.nguyen@northwestern.edu

 

 

 

Baofu Qiao

qiaobf@northwestern.edu

 

 

 

 

 

 

 

 

Research Associates

Rebecca Holmes
Felipe Jimenez Angeles
 
 

Program Assistant

Jenna Pawlicki
jenna.pawlicki@northwestern.edu
 
 

Postdoctoral Researchers

Alex Albaugh
Jeela Kobra N. Avanaki
Debarshee Bagchi
Anna Bondarenko
Annalisa Cardellini
Charles Cherqui
Subhajyoti Chaudhuri
Tine Curk
Yuba Dahal
Leighton Jones
Yihao Liang
Schuyler Nicholson
Justin Provazza
Tumpa Sadhukhan
Dulce Maria Valencia
Qinsi Xiong
Charles Zeman
 
 

Graduate Students

Aaveg Aggarwal
Chase Brisbois
Nikhil Chellam
Tse-min Chiang
Ali Ehlen
Alanna Felts
Baxter Flor
Lam-Kiu Fong
Rueih-Sheng (Ray) Fu
Jun Guan
Yeonjun Jeong
Gyeongwon “Kevin” Kang
Alex Krotz
Weihua Lei
Jheng-Wei Li
Yaohua Li
Yange Lin
Hector Manuel Lopez de la Cerda Rios
Boran Ma
Ian Madden
Joesph McCourt
Max Meirow
Zeynab Mousavikhamene
Chelsea Mueller
Debadutta Prusty
Dingwen Qian
Jonathan Schultz
Nils Strand
Curt Waltmann
Danqing Wang
Jeremy Wang
Ziwei Wang
Garrett Watson
Connor Terry Weatherly
Yue Wu
Muwen Yang
Hang Yuan
Cindy Zheng
 
 

Visitors

Tomekia Simeon
Neil Snider
Lu Wang