Department of Chemistry

Marco Caricato

College of Liberal Arts and Sciences - Chemistry
Assistant Professor
Primary office:
Malott Hall
Room 3062B
1251 Wescoe Hall Dr.


2014-present: Assistant Professor, KU
2010-2014: Research Scientist, Gaussian, Inc.
2006-2010: Postdoctoral Fellow, Yale University 
: Ph.D. Summa Cum Laude in Chemistry at the Scuola Normale Superiore (SNS), Pisa, Italy.
2002: M.S. in Chemistry at the University of Pisa, Pisa, Italy.

Research Interests

  • Molecular Quantum Mechanics
  • Electronic Structure Theory
  • Excited States and Electronic Transitions
  • Solvation
  • Photochemistry
  • Simulation of UV/Vis Spectra in Gas and Condensed Phase
  • Chiroptical Spectroscopy
  • High Performance Scientic Programming

Selected Publications

Lahiri, P., Wiberg, K. B., Vaccaro, P., Caricato, M., & Crawford, T. D. (2014). Large Solvent Effects in the Optical Rotatory Dispersion of Norbornenone. Angew. Chem. Int. Ed, 53(5), 1386-1389. DOI: 10.1002/ange.201306339

Caricato, M. (2013). A Comparison between State-Specic and Linear-Response Formalisms for the Calculation of Vertical Electronic Transition Energy in Solution with the CCSD-PCM Method. J. Chem., 139, 044116.

Selected Grants

Caricato, Marco, (Principal), Multilayer Strategies for the Investigation of Electron Recombination Reactions in Organic Photovoltaics, EPS-0903806, Kansas NSF EPSCoR, $84,486, Submitted 10/27/2014 (01/01/2015 - 09/30/2015). State of Kansas. Status: Funded.


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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