Department of Chemistry


62. 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, (2019) Accepted. 

 61. 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., (2019) 4485.

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

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

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

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

56. 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. 

55. 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.

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

53. 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.

52. 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.

51. 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.

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, 10, (2018) 736.

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.


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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