Casanova D - Search Results

1

Mechanism for singlet fission in pentacene and tetracene: from single exciton to two triplets.

Zimmerman PM, Bell F, Casanova D, Head-Gordon M. Zimmerman PM, et al. Among authors: casanova d. J Am Chem Soc. 2011 Dec 14;133(49):19944-52. doi: 10.1021/ja208431r. Epub 2011 Nov 15. J Am Chem Soc. 2011. PMID: 22084927

2

Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interaction.

Casanova D, Rhee YM, Head-Gordon M. Casanova D, et al. J Chem Phys. 2008 Apr 28;128(16):164106. doi: 10.1063/1.2907724. J Chem Phys. 2008. PMID: 18447420

3

The spin-flip extended single excitation configuration interaction method.

Casanova D, Head-Gordon M. Casanova D, et al. J Chem Phys. 2008 Aug 14;129(6):064104. doi: 10.1063/1.2965131. J Chem Phys. 2008. PMID: 18715048

4

Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples.

Casanova D, Slipchenko LV, Krylov AI, Head-Gordon M. Casanova D, et al. J Chem Phys. 2009 Jan 28;130(4):044103. doi: 10.1063/1.3066652. J Chem Phys. 2009. PMID: 19191373

5

Performance of quasi-degenerate scaled opposite spin perturbation corrections to single excitation configuration interaction for excited state structures and excitation energies with application to the Stokes shift of 9-methyl-9,10-dihydro-9-silaphenanthrene.

Rhee YM, Casanova D, Head-Gordon M. Rhee YM, et al. Among authors: casanova d. J Phys Chem A. 2009 Oct 1;113(39):10564-76. doi: 10.1021/jp903659u. J Phys Chem A. 2009. PMID: 19736963

6

Restricted active space spin-flip configuration interaction approach: theory, implementation and examples.

Casanova D, Head-Gordon M. Casanova D, et al. Phys Chem Chem Phys. 2009 Nov 14;11(42):9779-90. doi: 10.1039/b911513g. Epub 2009 Aug 18. Phys Chem Chem Phys. 2009. PMID: 19851557

7

Theoretical study of substituted PBPB dimers: structural analysis, tetraradical character, and excited states.

Bell F, Casanova D, Head-Gordon M. Bell F, et al. Among authors: casanova d. J Am Chem Soc. 2010 Aug 18;132(32):11314-22. doi: 10.1021/ja104772w. J Am Chem Soc. 2010. PMID: 20698698

8

Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips.

Bell F, Zimmerman PM, Casanova D, Goldey M, Head-Gordon M. Bell F, et al. Among authors: casanova d. Phys Chem Chem Phys. 2013 Jan 7;15(1):358-66. doi: 10.1039/c2cp43293e. Epub 2012 Nov 20. Phys Chem Chem Phys. 2013. PMID: 23169047

9

Quartic-Scaling Analytical Gradient of Quasidegenerate Scaled Opposite Spin Second-Order Perturbation Corrections to Single Excitation Configuration Interaction.

Rhee YM, Casanova D, Head-Gordon M. Rhee YM, et al. Among authors: casanova d. J Chem Theory Comput. 2009 May 12;5(5):1224-36. doi: 10.1021/ct800509z. J Chem Theory Comput. 2009. PMID: 26609713

10

Calculation of spin-orbit couplings using RASCI spinless one-particle density matrices: Theory and applications.

Carreras A, Jiang H, Pokhilko P, Krylov AI, Zimmerman PM, Casanova D. Carreras A, et al. Among authors: casanova d. J Chem Phys. 2020 Dec 7;153(21):214107. doi: 10.1063/5.0029146. J Chem Phys. 2020. PMID: 33291917

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