Autschbach J - Search Results

1

Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0-0 Electronic Excitation Energies.

Jacquemin D, Moore B 2nd, Planchat A, Adamo C, Autschbach J. Jacquemin D, et al. Among authors: autschbach j. J Chem Theory Comput. 2014 Apr 8;10(4):1677-85. doi: 10.1021/ct5000617. Epub 2014 Mar 11. J Chem Theory Comput. 2014. PMID: 26580376

2

Density functional study of tetraphenylporphyrin long-range exciton coupling.

Moore B 2nd, Autschbach J. Moore B 2nd, et al. Among authors: autschbach j. ChemistryOpen. 2012 Aug;1(4):184-94. doi: 10.1002/open.201200020. Epub 2012 Aug 21. ChemistryOpen. 2012. PMID: 24551508 Free PMC article.

3

Acid/base-triggered switching of circularly polarized luminescence and electronic circular dichroism in organic and organometallic helicenes.

Saleh N, Moore B 2nd, Srebro M, Vanthuyne N, Toupet L, Williams JA, Roussel C, Deol KK, Muller G, Autschbach J, Crassous J. Saleh N, et al. Among authors: autschbach j. Chemistry. 2015 Jan 19;21(4):1673-81. doi: 10.1002/chem.201405176. Epub 2014 Nov 21. Chemistry. 2015. PMID: 25418503 Free PMC article.

4

Ruthenium-Grafted Vinylhelicenes: Chiroptical Properties and Redox Switching.

Srebro M, Anger E, Moore B 2nd, Vanthuyne N, Roussel C, Réau R, Autschbach J, Crassous J. Srebro M, et al. Among authors: autschbach j. Chemistry. 2015 Nov 16;21(47):17100-15. doi: 10.1002/chem.201502237. Epub 2015 Oct 6. Chemistry. 2015. PMID: 26437615 Free article.

5

Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited.

Moore B 2nd, Sun H, Govind N, Kowalski K, Autschbach J. Moore B 2nd, et al. Among authors: autschbach j. J Chem Theory Comput. 2015 Jul 14;11(7):3305-20. doi: 10.1021/acs.jctc.5b00335. Epub 2015 Jun 17. J Chem Theory Comput. 2015. PMID: 26575765

6

Electronic Energy Gaps for π-Conjugated Oligomers and Polymers Calculated with Density Functional Theory.

Sun H, Autschbach J. Sun H, et al. Among authors: autschbach j. J Chem Theory Comput. 2014 Mar 11;10(3):1035-47. doi: 10.1021/ct4009975. J Chem Theory Comput. 2014. PMID: 26580181

7

Effects from spin-orbit coupling on electron-nucleus hyperfine coupling calculated at the restricted active space level for Kramers doublets.

Sharkas K, Pritchard B, Autschbach J. Sharkas K, et al. Among authors: autschbach j. J Chem Theory Comput. 2015 Feb 10;11(2):538-49. doi: 10.1021/ct500988h. J Chem Theory Comput. 2015. PMID: 26580911

8

Longest-Wavelength Electronic Excitations of Linear Cyanines: The Role of Electron Delocalization and of Approximations in Time-Dependent Density Functional Theory.

Ii BM, Autschbach J. Ii BM, et al. Among authors: autschbach j. J Chem Theory Comput. 2013 Nov 12;9(11):4991-5003. doi: 10.1021/ct400649r. Epub 2013 Oct 15. J Chem Theory Comput. 2013. PMID: 26583416

9

Relativistic Density Functional Calculations of Hyperfine Coupling with Variational versus Perturbational Treatment of Spin-Orbit Coupling.

Verma P, Autschbach J. Verma P, et al. Among authors: autschbach j. J Chem Theory Comput. 2013 Apr 9;9(4):1932-48. doi: 10.1021/ct301114z. Epub 2013 Mar 8. J Chem Theory Comput. 2013. PMID: 26583544

10

Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals.

Moore B 2nd, Charaf-Eddin A, Planchat A, Adamo C, Autschbach J, Jacquemin D. Moore B 2nd, et al. Among authors: autschbach j. J Chem Theory Comput. 2014 Oct 14;10(10):4599-608. doi: 10.1021/ct500712w. Epub 2014 Sep 23. J Chem Theory Comput. 2014. PMID: 26588153

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