Department of Chemistry

Publications

50. K. Khivantsev, A. Biancardi, M. Fathizadeh, F. Almalki, J. L. Grant, H. N. Tien, A. Shakouri, D. A. Blom, T. M. Makris, J. R. Regalbuto, M. Caricato, M. Yu*, Catalytic N-H Bond Activation and Breaking by a Well-defined Co(II)1O4 Site of a Heterogeneous Catalyst, ChemCatChem, (2017), DOI: 10.1002/cctc.201701268.

49. M. S. Barclay, T. J. Quincy, D. B. Williams-Young, M. Caricato*, C. G. Elles*, Accurate Assignments of Excited-State Resonance Raman Spectra: A Benchmark Study Combining Experiment and Theory, J. Phys. Chem. A, 121, (2017) 7937.

48. A. M. Jystad, A. Biancardi, M. Caricato*, Simulations of Ammonia Adsorption for the Characterization of Acid Sites in Metal-Doped Amorphous Silicates, J. Phys. Chem. C, 121, (2017) 22258.

47. A. Biancardi, S. C. Martin, C. Liss, M. Caricato*, Electronic Coupling for Donor-Bridge-Acceptor Systems with a Bridge-Overlap Approach, J. Chem. Theory Comput., 13, (2017) 4154.

46. A. Biancardi, C. Caraiani, W.-L. Chan, M. Caricato*, How the Number of Layers and Relative Position Modulate the Interlayer Electron Transfer in π-Stacked 2D Materials, J. Phys. Chem. Lett., 8, (2017) 1365. 

45. S. Ren, J. Harms, M. Caricato*An EOM-CCSD-PCM Benchmark for Electronic Excitation Energies of Solvated Molecules, J. Chem. Theory Comput., 13, (2017) 117.

44. T. Biet, K. Martin, J. Hankache, N. Hellou, A. Hauser*, T. Bürgi, N. Vanthuyne, T. Aharon, M. Caricato*, J. Crassous, N. Avarvari*Triggering the emission by the helical turn in thiadiazole-helicenes; Chem. Eur. J., 23, (2017) 437.

43. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian 16, Revision A.03, Gaussian, Inc., Wallingford CT, 2016.

42. A. Biancardi, J. Barnes, M. Caricato*Point charge embedding for ONIOM excited states calculations; J. Chem. Phys., 145, (2016) 224109. 

41. A. Biancardi, M. Caricato*Evaluation of Electronic Coupling in Solids from Ab Initio Periodic Boundary Condition Calculations: The Case of Pentacene Crystal and Bilayer Graphene; J. Phys. Chem. C, 120, (2016) 17939.

40. S. Ren, M. Caricato*Multi-state extrapolation of UV/Vis absorption spectra with QM/QM hybrid methods; J. Chem. Phys., 144, (2016) 184102.

39. M. Caricato*, C. Curutchet, B. Mennucci, G. Scalmani, Electronic Couplings for Resonance Energy Transfer from CCSD Calculations: from Isolated to Solvated Systems; J. Chem. Theory Comput., 11, (2015) 5219.

38. B. Peng, P. J. Lestrange, J. J. Goings, M. Caricato, X. Li*, Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K-edge X-ray Absorption Spectroscopy; J. Chem. Theory Comput., 11, (2015) 4146.

37. M. Caricato*, Conformational Effects on Specific Rotation: A Theoretical Study based on the Sk Method; J. Phys. Chem. A, 119, (2015) 8303.

36. M. Caricato*, Orbital Analysis of Molecular Optical Activity Based on Configuration Rotatory Strength; J. Chem. Theory Comput., 11, (2015) 1349.

35. J. Goings, M. Caricato, M. J. Frisch, X. Li*, Assessment of Low-scaling Approximations to the Equation of Motion Coupled-Cluster Singles and Doubles Equations; J. Chem. Phys., 141, (2014) 164116.

Before KU:

34. M. Caricato*Towards the accurate simulation of UV/Vis spectra in solution: combining the EOM-CCSD method with polarizable solvation models within state-specific and linear-response formalisms; in Photochemistry Vol. 42, RSC, London UK, (2015) 197-214.

33. M. Caricato*, A corrected-linear response formalism for the calculation of electronic excitation energies of solvated molecules with the CCSD-PCM method; J. Chem. Theory Comput., 1040-1041, (2014) 99.

32. M. Caricato*, P. H. Vaccaro, T. D. Crawford, K. B. Wiberg, P. Lahiri, Insights on the Origin of the Unusually Large Specific Rotation of (1S, 4S)-Norbornenone; J. Phys. Chem. A, 118, (2014), 4863.

31. P. Lahiri, K. B. Wiberg, P. Vaccaro*, M. Caricato, T. D. Crawford, Large Solvent Effects in the Optical Rotatory Dispersion of Norbornenone; Angew. Chem. Int. Ed., 53, (2013) 1386.

30. M. Caricato*, Implementation of the CCSD-PCM Linear Response Function for Frequency Dependent Properties in Solution: Application to Polarizability and Specific Rotation; J. Chem. Phys., 139, (2013) 114103.

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

28. K. B. Wiberg, M. Caricato, Y.-G. Wang, P. Vaccaro* Towards the Accurate and Efficient Calculation of Optical Rotatory Dispersion Using Augmented Minimal Basis Sets; Chirality, 25, (2013) 606.

27. M. Caricato*, F. Lipparini, G. Scalmani, C. Cappelli, V. Barone, Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model; J. Chem. Theory Comput., 9, (2013) 3035.

26. M. Caricato*, Exploring Potential Energy Surfaces of Electronic Excited States in Solution with the EOM-CCSD-PCM Method; J. Chem. Theory Comput., 8, (2012) 5081.

25. M. Caricato*, Absorption and Emission Spectra of Solvated Molecules with the EOM-CCSD-PCM Method; J. Chem. Theory Comput., 8, (2012) 4494.

24. M. Caricato*, G. Scalmani, On the Importance of the Orbital Relaxation in Ground-State Coupled Cluster Calculations in Solution with the Polarizable Continuum Model of Solvation; J. Chem. Theory Comput., 7, (2011) 4012.

23. M. Caricato*, CCSD-PCM: Improving upon the Reference Reaction Field Approximation at No Cost; J. Chem. Phys., 135, (2011) 074113.

22. M. Caricato*, G. Scalmani, M. J. Frisch, Brueckner Doubles Coupled Cluster Method with the Polarizable Continuum Model of Solvation; J. Chem. Phys., 134, (2011) 244113.

21. J. A. Sonk, M. Caricato, H. B. Schlegel*, TD-CI Simulation of the Electronic Optical Response of Molecules in Intense Fields: Comparison of RPA, CIS, CIS(D), and EOM-CCSD; J. Phys. Chem. A, 115, (2011) 4678.

20. M. Caricato*, G. W. Trucks, M. J. Frisch, Projected Coupled Cluster Amplitudes from a Different Basis Set As Initial Guess; J. Chem. Theory Comput., 7, (2011) 909.

19. M. Caricato*, G. W. Trucks, M. J. Frisch, K. B. Wiberg, Oscillator Strength: How Does TDDFT Compare to EOM-CCSD?; J. Chem. Theory Comput., 7, (2011) 456.

18. M. Caricato*, T. Vreven, G. W. Trucks, M. J. Frisch, Oscillator Strengths in ONIOM Excited State Calculations; J. Chem. Theory Comput., 7, (2011) 180.

17. M. Caricato*, T. Vreven, G. W. Trucks, M. J. Frisch, Link Atom Bond Length Effect in ONIOM Excited State Calculations; J. Chem. Phys., 133, (2010) 054104.

16. M. Caricato*, G. Scalmani, G. W. Trucks, M. J. Frisch, Coupled Cluster Calculations in Solution with the Polarizable Continuum Model of Solvation; J. Phys. Chem. Lett., 1, (2010) 2369.

15. M. Caricato*, G. W. Trucks, M. J. Frisch, A Comparison of Three Variants of the Generalized Davidson Algorithm for the Partial Diagonalization of Large Non-Hermitian Matrices; J. Chem. Theory Comput., 6, (2010) 1966.

14. F. Lipparini*, G. Scalmani, B. Mennucci, E. Cances, M. Caricato, M. J. Frisch, A Variational Formulation of the Polarizable Continuum Model; J. Chem. Phys., 133, (2010) 014106.

13. M. Caricato*, G. W. Trucks, M. J. Frisch, K. B. Wiberg, Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment; J. Chem.  Theory Comput., 6, (2010) 370.

12. M. Caricato*, B. Mennucci, G. Scalmani, G. W. Trucks, M. J. Frisch, Electronic Excitation Energies in Solution at Equation Of Motion CCSD Level within a State Specific Polarizable Continuum Model Approach; J. Chem. Phys., 132, (2010) 084102.

11. M. Caricato*, G. W. Trucks, M. J. Frisch, On the Difference between the Transition Properties Calculated with LR- and EOM-CCSD Approaches; J. Chem. Phys., 131, (2009) 174104.

10. M. Caricato*, T. Vreven, K. B. Wiberg, G. W. Trucks, M. J. Frisch, Using the ONIOM Hybrid Method to Apply EOM-CCSD to Larger Systems: Benchmarking and Comparison with TDDFT, CIS and TDHF; J. Chem. Phys., 131, (2009) 134105.

9. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, . Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian 09, Revision D.01, Gaussian, Inc., Wallingford CT, 2013.

8. B. Mennucci*, M. Caricato, F. Ingrosso, C. Cappelli, R. Cammi, J. Tomasi, G. Scalmani, M. J. Frisch, How the Environment Controls Absorption and Fluorescence Spectra of PRODAN: A Quantum-Mechanical Study in Homogeneous and Heterogeneous Media; J. Phys. Chem. B 112, (2008) 414.

7. M. Caricato*, G. Scalmani*, M. J. Frisch, A Lagrangian Formulation for Continuum Models; Continuum Solvation Models in Chemical Physics, From Theory to Applications, Wiley, 2007, 64-81.

6. M. Caricato*, F. Ingrosso*, B. Mennucci, H. Sato, Electron Transfer in a Radical Ion Pair: Quantum Calculations of the Solvent Reorganization Energy; J. Phys. Chem. B 110, (2006) 25115.

5. M. Caricato*, O. Andreussi, S. Corni, Semiempirical (ZINDO-PCM) Approach to Predict the Radiative and Nonradiative Decay Rates of a Molecule Close to Metal Particles; J. Phys. Chem. B 110 (2006) 16652.

4. M. Caricato, B. Mennucci*, J. Tomasi, F. Ingrosso, R. Cammi, S. Corni, G. Scalmani, Formation and Relaxation of Excited State in Solution: A New Time Dependent Polarizable Continuum Model Based on Time Dependent Density Functional Theory; J. Chem. Phys. 124 (2006) 124520.

3. M. Caricato, B. Mennucci*, J. Tomasi, Solvent Polarity Scale Revisited: A ZINDO-PCM Study of Solvatochromism of Betaine-30; Mol. Phys. 104 (2006) 875.

2. M. Caricato*, F. Ingrosso, B. Mennucci, J. Tomasi, A Time-Dependent Polarizable Continuum Model: Theory and Application; J. Chem. Phys. 122 (2005) 154501.

1. M. Caricato*, B. Mennucci, J. Tomasi, Solvent Effects on the Electronic Spectra: An Extension of the Polarizable Continuum Model to the ZINDO Method; J. Phys. Chem. A 108 (2004) 6248.

* - Corresponding Author.


News

10/04/17 Congratulations to Alessandro, Amy, and Matt for the publication of their papers!

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 benchmarcking 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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