Guido CA - Search Results

1

Electronic Excitations in Solution: The Interplay between State Specific Approaches and a Time-Dependent Density Functional Theory Description.

Guido CA, Jacquemin D, Adamo C, Mennucci B. Guido CA, et al. J Chem Theory Comput. 2015 Dec 8;11(12):5782-90. doi: 10.1021/acs.jctc.5b00679. Epub 2015 Nov 6. J Chem Theory Comput. 2015. PMID: 26642990

2

Effective electron displacements: a tool for time-dependent density functional theory computational spectroscopy.

Guido CA, Cortona P, Adamo C. Guido CA, et al. J Chem Phys. 2014 Mar 14;140(10):104101. doi: 10.1063/1.4867007. J Chem Phys. 2014. PMID: 24628146

3

Benchmarking Time-Dependent Density Functional Theory for Excited State Geometries of Organic Molecules in Gas-Phase and in Solution.

Guido CA, Knecht S, Kongsted J, Mennucci B. Guido CA, et al. J Chem Theory Comput. 2013 May 14;9(5):2209-20. doi: 10.1021/ct400021c. Epub 2013 Apr 5. J Chem Theory Comput. 2013. PMID: 26583715

4

On the Metric of Charge Transfer Molecular Excitations: A Simple Chemical Descriptor.

Guido CA, Cortona P, Mennucci B, Adamo C. Guido CA, et al. J Chem Theory Comput. 2013 Jul 9;9(7):3118-26. doi: 10.1021/ct400337e. Epub 2013 Jun 18. J Chem Theory Comput. 2013. PMID: 26583991

5

Excited state gradients for a state-specific continuum solvation approach: The vertical excitation model within a Lagrangian TDDFT formulation.

Guido CA, Scalmani G, Mennucci B, Jacquemin D. Guido CA, et al. J Chem Phys. 2017 May 28;146(20):204106. doi: 10.1063/1.4983696. J Chem Phys. 2017. PMID: 28571373

6

Simple Protocol for Capturing Both Linear-Response and State-Specific Effects in Excited-State Calculations with Continuum Solvation Models.

Guido CA, Chrayteh A, Scalmani G, Mennucci B, Jacquemin D. Guido CA, et al. J Chem Theory Comput. 2021 Aug 10;17(8):5155-5164. doi: 10.1021/acs.jctc.1c00490. Epub 2021 Jul 5. J Chem Theory Comput. 2021. PMID: 34224244

7

Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models.

Curutchet C, Cupellini L, Kongsted J, Corni S, Frediani L, Steindal AH, Guido CA, Scalmani G, Mennucci B. Curutchet C, et al. Among authors: guido ca. J Chem Theory Comput. 2018 Mar 13;14(3):1671-1681. doi: 10.1021/acs.jctc.7b00912. Epub 2018 Feb 22. J Chem Theory Comput. 2018. PMID: 29439575 Free article.

8

Excited State Dipole Moments in Solution: Comparison between State-Specific and Linear-Response TD-DFT Values.

Guido CA, Mennucci B, Scalmani G, Jacquemin D. Guido CA, et al. J Chem Theory Comput. 2018 Mar 13;14(3):1544-1553. doi: 10.1021/acs.jctc.7b01230. Epub 2018 Feb 15. J Chem Theory Comput. 2018. PMID: 29385339

9

Metrics for Molecular Electronic Excitations: A Comparison between Orbital- and Density-Based Descriptors.

Savarese M, Guido CA, Brémond E, Ciofini I, Adamo C. Savarese M, et al. Among authors: guido ca. J Phys Chem A. 2017 Oct 12;121(40):7543-7549. doi: 10.1021/acs.jpca.7b07080. Epub 2017 Sep 27. J Phys Chem A. 2017. PMID: 28895739

10

Planar vs. twisted intramolecular charge transfer mechanism in Nile Red: new hints from theory.

Guido CA, Mennucci B, Jacquemin D, Adamo C. Guido CA, et al. Phys Chem Chem Phys. 2010 Jul 28;12(28):8016-23. doi: 10.1039/b927489h. Epub 2010 Jun 3. Phys Chem Chem Phys. 2010. PMID: 20520913

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