Department of Chemistry

We are a theoretical and computational chemistry group, with a focus on quantum mechanics (QM). The common theme of our research is the interaction of molecules and external fields in condensed phase. This includes the simulation of UV/Vis absorption, fluorescence spectra, optical rotation, and electronic circular dichroism spectra of molecules in solution, the evaluation of electron transfer couplings from chromophores to organic crystals, catalysis studies on surfaces and in zeolites. In order to study these phenomena, we develop quantum chemistry models and methods based on a combination of density functional and coupled cluster theory. However, we are not only concerned with methods development, as application of these methods to real chemical problems and direct interaction with experimental groups play a fundamental role in our research.

Please browse through our website for details about our research projects and our group, and feel free to contact us for more information.



09/06/19 Katherine and Amy's paper on silica supported molecular palladium catalyst for selective hydrodeoxygenation of aromatic compounds under mild conditions is published! It's our undergraduate's, Katherine, first publication!

08/30/19 Caricato group has graduated its first doctor! Huge congratulations to Dr. Tal Aharon!!

08/27/19 Marco gives an oral presentation while Kaihua and Amy present posters at the ACS Fall 2019 National Meeting.

08/17/19 Matt's paper on femtosecond stimulated Raman scattering from triplet electronic states via an experimental and theoretical study of resonance enhancements was published in JPC-A.

07/2/19 Sijin's paper on coupled cluster theory with induced dipole polarizable embedding for ground and exciting states was published in JCTC. 

06/21/19 Marco's paper on CCSD‐PCM excited state energy gradients with the linear response singles approximation to study the photochemistry of molecules in solution was published in ChemPhotoChem. 

05/01/19 Tal's paper on configuration space analysis of the specific rotation of helicenes was published in JPC-A.

04/15/19 Amy receives the CEBC 2019 Outstanding Research Poster Award. Congratulations!

04/05/19 Marco wins the OpenEye Outstanding Junior Faculty Award at the ACS Spring 2019 National Meeting in Orlando, FL. Congratulations!

01/22/19 Ty's paper on modeling solid state optical rotation using helical chains of diatomic molecules was published in JPC-C.

10/02/18 Amy's paper on computational NMR characterization of metal-doped amorphous silica catalysts was published in Chem. Mater.

09/28/18 Amy's paper on active-site precursors and olefin metathesis activity in W-incorporated silicates was published in ACS Catal.

09/26/18 Matt's paper on dynamics of higher-lying electronic states using resonance-enhanced Raman was published in JPC-A.

09/22/18 Matt, Tal, Amy, Ty, Hunter, and Katherine are presenting at KPCS 2018 in Manhattan, KS.

09/19/18 We thank the DOE for funding our proposal "Ab Initio Machine Learning Algorithms for Modeling Kinetics on Amorphous Catalysts". 

03/18/18 Tal and Ty present at ACS National Meeting in New Orleans, LA.

12/15/17 Kaihua joins our group, welcome!

10/04/17 Congratulations to Alessandro (paper), Amy (paper), and Matt (paper) for their recent publications!

07/24/17 Alessandro's paper for donor-bridge-acceptor systems was accepted for publication in JCTC.

12/15/16 Robert and Ty join our group, welcome!

12/14/16 Sijin and Joseph's (Lawrence High School) paper on EOM-CCSD-PCM benchmarking was accepted in JCTC

11/27/16 Alessandro's paper with Jeremy, our REU student from summer 2015, on point charge embedding for excited states was accepted for publication on JCP.

10/26/16 The entire Caricato group (except Marco) is presenting at MWRM2016 in Manhattan, KS.

10/20/16 Tal's paper on helicene derivatives in collaboration with the Avarvari group in France is accepted for publication in Chemistry-A European Journal!

08/01/16 Alessandro's paper on electronic coupling in solids using DFT PBC methods is published on JPCC.

05/09/16 Sijin's paper on multi-state extrapolation of UV/Vis spectra is published on JCP.

05/07/16 Matt and Sijin receive the McCollum Award for excellence in research. Congratulations!

12/05/15 Matt and Alessandro give a talk at the Kansas Physical Chemistry Symposium, while Tal and Sijin present a poster. 

12/03/15 Amy Jystad joins our group as a graduate student. Welcome Amy!

11/06/15 Marco's paper was accepted in JCTC


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