Department of Chemistry


67. A. M. Jystad, H. Leblanc, M. Caricato*, Surface Acidity Characterization of Metal-Doped Amorphous Silicates via Py-FTIR and 15N NMR Simulations; J. Phys. Chem. C, (2017) DOI: 10.1021/acs.jpcc.0c03292.

66. T. Aharon, M. Caricato*, Compact Basis Sets for Optical Rotation Calculations; J. Chem. Theory Comp., (2020) DOI: 10.1021/acs.jctc.0c00446.

65. K. Zhang, S. Ren, M. Caricato*, Multi-state QM/QM Extrapolation of UV/Vis Absorption Spectra with Point Charge Embedding; J. Chem. Theory Comp., (2020) DOI: 10.1021/acs.jctc.0c00339.

64. M. S. Barclay, C. G. Elles*, M. Caricato*, On the Discrepancy between Experimental and Calculated Raman Intensities for Conjugated Phenyl and Thiophene Derivatives; J. Phys. Chem. A, 124, (2020) 4678. 

63. J. F. Wu, A. Ramanathan, R. Kersting, A. M. Jystad, H. Zhu, Y. Hu, C. P. Marshall, M. Caricato, B. Subramaniam, Enhanced Olefin Metathesis Performance of Tungsten and Niobium Incorporated Bimetallic Silicates: Evidence of Synergistic Effects; ChemCatChem, 12 (2020), 2004.

62. M. Caricato*, Coupled cluster theory in the condensed phase within the singles-T density scheme for the environment response; WIREs Comput. Mol. Sci., (2020) e1463. 

61. M. S. Barclay, C. G. Elles*, M. Caricato*, Benchmark Study of Ground-State Raman Spectra in Conjugated Molecules; J. Chem. Theory Comput., 16, (2020) 612. 

60. T. Aharon, M. Caricato*, A Molecular Orbital Selection Approach for Fast Calculations of Specific Rotation with Density; Chirality, 32, (2020) 243.

59. N. A. Delucia, A. Jystad, K. Vander Laan, J. M. M. Tengco, M. Caricato*, A. K. Vannucci*, Silica Supported Molecular Palladium Catalyst for Selective Hydrodeoxygenation of Aromatic Compounds in Mild Conditions; ACS Catal., 9, (2019) 9060.

58. M. S. Barclay, M. Caricato*, C. G. Elles*, Femtosecond Stimulated Raman Scattering from Triplet Electronic States: Experimental and Theoretical Study of Resonance Enhancements; J. Phys. Chem. A, 123, (2019) 7720. 

57. S. Ren, F. Lipparini, B. Mennucci, M. Caricato*, Coupled Cluster Theory with Induced Dipole Polarizable Embedding for Ground and Excited States; J. Chem. Theory Comput., 15, (2019) 4485.

56. M. Caricato*, CCSD-PCM Excited State Energy Gradients with the Linear Response Singles Approximation to Study the Photochemistry of Molecules in Solution; ChemPhotoChem, 3, (2019) 1.

55. T. Aharon, M. Caricato*, Configuration Space Analysis of the Specific Rotation of Helicenes; J. Phys. Chem. A, 123, (2019) 4406.

54. T. Balduf, M. Caricato*, Helical Chains of Diatomic Molecules as a Model for Solid State Optical Rotation; J. Phys. Chem. C, 123, (2019) 4329.

53. A. M. Jystad, M. Caricato*, Computational Multinuclear NMR Characterization of Metal-Doped Amorphous Silica Catalysts; Chem. Mater., 30, (2018) 7813.

52. J.-F. Wu*, A. Ramanathan, A. Biancardi, A. M. Jystad, M. Caricato, Y. Hu, B. Subramaniam*, Correlation of Active Site Precursors and Olefin Metathesis Activity in W-Incorporated Silicates; ACS Catal., 8, (2018) 10437. 

51. T. J. Quincy, M. S. Barclay, M. Caricato*, C. G. Elles*, Probing Dynamics in Higher-Lying Electronic States with Resonance-Enhanced Femtosecond Stimulated Raman Spectroscopy; J. Phys. Chem. A, 122, (2018) 8308.

50. M. Caricato*, Coupled cluster theory with the polarizable continuum model of solvation; Int. J. Quantum Chem., (2018) e25674.

49. M. Caricato*, Linear response coupled cluster theory with the polarizable continuum model within the singles approximation for the solvent response; J. Chem. Phys., 148, (2018) 134113.

48. A. Biancardi,  M. Caricato*, A Benchmark Study of Electronic Couplings in Donor–Bridge–Acceptor Systems with the FMR-B Method; J. Chem. Theory Comput., 14, (2018) 2007.

47. T. Aharon, P. Lemler, P. H. Vaccaro*, M. Caricato*, Comparison of Measured and Predicted Specific Optical Rotation in Gas and Solution Phases: A Test for the Polarizable Continuum Model of Solvation; Chirality, 30, (2018) 383.

46. 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, 10, (2018) 736.

45. 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.

44. 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.

43. 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.

42. 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. 

41. 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.

40. 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.

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

38. 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.

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

36. 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.

35. 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.

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

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

32. 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:

31. 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.

30. 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.

29. 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.

28. 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.

27. 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.

26. 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.

25. 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.

24. 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.

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

22. 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.

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

20. 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.

19. 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.

18. 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.

17. 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.

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

15. 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.

14. 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.

13. 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.

12. 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.

11. 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.

10. 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.

9. 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.

8. 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.

7. 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.

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.


2. 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.

1. 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.

Book Chapters:

2. 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.

1. 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.

* - Corresponding Author.

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