Marco Caricato

Marco Caricato
  • Professor
  • Chemistry

Contact Info

Office Phone:
Lab Phone:
3189E ISB (CDS1)
1567 Irving Hill Rd
Lawrence, KS 66045


Our research will focus on the theoretical simulation of the photochemistry of complex chromophores with applications in materials and environmental science. To this goal, we will develop 1) accurate electronic structure methods based primarily on coupled cluster theory, and 2) multiscale models that are able to combine multiple levels of theory (quantum and classical mechanics) to describe environmental effects.

1) Electronic structure methods for excited states.

Electronic excited states are still a challenge for computational chemistry: accurate wavefunction methods are too expensive for large molecules of interest in many practical applications, while efficient density functional methods still provide results that are too system dependent. Therefore, reliable theoretical predictions and interpretation of the photochemistry of large molecular compounds are difficult. Our group will investigate physically motivated approximations that can reduce the computational cost of wavefunction methods while preserving their accuracy, and will develop efficient computed code to perform practical calculations.

2) Multiscale models.

Interesting chemical processes often do not occur in a vacuum. The environment may exert a strong influence on these processes, and its effects should be included in theoretical simulations. Unfortunately, the amount of molecules involved in the environment is too large to be treated at a high level of theory (think, for instance, of a solvent). However, environmental effects can be treated as perturbations on the wavefunction of the main compounds. Hence, these effects can be introduced at lower, more manageable levels of theory. Multiscale models do just that: the entire system is divided in layers, each treated at a reasonable level of theory while appropriately introducing coupling terms between layers. Our group will develop multiscale methods that couple multiple quantum, classical, and continuum methods that will feel each other's influence self-consistently by means of electronic embedding potentials.

3) Simulation of molecular properties.

The methods developed in our group, as well as more standard computational tools, will be applied to the study of systems in materials, energy, and environmental science. Our aim is to provide interpretation to outstanding questions posed by experiments as well as provide predictions that may point towards new research directions.

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

Biancardi, A, C Caraiani, W L Chan, and M Caricato. 2017. “How the Number of Layers and Relative Position Modulate the Interlayer Electron Transfer in π-Stacked 2D Materials.” Journal Articles. The Journal of Physical Chemistry Letters, March, 1365–70.
Ren, Sijin, Joseph Harms, and Marco Caricato. 2017. “An EOM-CCSD-PCM Benchmark for Electronic Excitation Energies of Solvated Molecules.” Journal Articles. Journal of Chemical Theory and Computation, January.
Biancardi, Alessandro, Jeremy Barnes, and Marco Caricato. 2016. “Point Charge Embedding for ONIOM Excited States Calculations.” Journal Articles. The Journal of Chemical Physics 145 (22): 224109.
Ren, S, and M Caricato. 2016. “Multi-State Extrapolation of UV/Vis Absorption Spectra with QM/QM Hybrid Methods.” Journal Articles. The Journal of Chemical Physics 144 (18): 184102.
Biancardi, Alessandro, and Marco Caricato. 2016. “Evaluation of Electronic Coupling in Solids from Ab Initio Periodic Boundary Condition Calculations: The Case of Pentacene Crystal and Bilayer Graphene.” Journal Articles. The Journal of Physical Chemistry C 120 (32): 17939–48.
Caricato, M. 2015. “Conformational Effects on Specific Rotation: A Theoretical Study Based on the S̃k Method.” Journal Articles. The Journal of Physical Chemistry. A 119 (30): 8303–10.
Caricato, Marco, Carles Curutchet, Benedetta Mennucci, and Giovanni Scalmani. 2015. “Electronic Couplings for Resonance Energy Transfer from CCSD Calculations: From Isolated to Solvated Systems.” Journal Articles. Journal of Chemical Theory and Computation 11 (11): 5219–5228.
Lahiri, P., K. B. Wiberg, P. Vaccaro, M. Caricato, and T. D. Crawford. 2014. “Large Solvent Effects in the Optical Rotatory Dispersion of Norbornenone.” Journal Articles. Angewandte Chemie - International Edition [14337851] 53 (5): 1386–89.
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.” Journal Articles. J. Chem. 139: 044116.

Awards & Honors

First Award
New Faculty General Research Fund
University of Kansas

Grants & Other Funded Activity

Multilayer Strategies for the Investigation of Electron Recombination Reactions in Organic Photovoltaics. EPS-0903806. Kansas NSF EPSCoR. $84486.00. Submitted 10/27/2014 (1/1/2015 - 9/30/2015). State of Kansas. Status: Funded