Govind N - Search Results

1

Basis Set Selection for Molecular Core-Level GW Calculations.

Mejia-Rodriguez D, Kunitsa A, Aprà E, Govind N. Mejia-Rodriguez D, et al. Among authors: govind n. J Chem Theory Comput. 2022 Aug 9;18(8):4919-4926. doi: 10.1021/acs.jctc.2c00247. Epub 2022 Jul 11. J Chem Theory Comput. 2022. PMID: 35816679

2

Toward enabling large-scale open-shell equation-of-motion coupled cluster calculations: triplet states of β-carotene.

Hu HS, Bhaskaran-Nair K, Aprà E, Govind N, Kowalski K. Hu HS, et al. Among authors: govind n. J Phys Chem A. 2014 Oct 2;118(39):9087-93. doi: 10.1021/jp5021214. Epub 2014 Jun 19. J Phys Chem A. 2014. PMID: 24905471

3

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: govind n. 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

4

Excited State Absorption from Real-Time Time-Dependent Density Functional Theory.

Fischer SA, Cramer CJ, Govind N. Fischer SA, et al. Among authors: govind n. J Chem Theory Comput. 2015 Sep 8;11(9):4294-303. doi: 10.1021/acs.jctc.5b00473. Epub 2015 Aug 25. J Chem Theory Comput. 2015. PMID: 26575924

5

Comparison of Real-Time and Linear-Response Time-Dependent Density Functional Theories for Molecular Chromophores Ranging from Sparse to High Densities of States.

Tussupbayev S, Govind N, Lopata K, Cramer CJ. Tussupbayev S, et al. Among authors: govind n. J Chem Theory Comput. 2015 Mar 10;11(3):1102-9. doi: 10.1021/ct500763y. Epub 2015 Feb 5. J Chem Theory Comput. 2015. PMID: 26579760

6

Near and Above Ionization Electronic Excitations with Non-Hermitian Real-Time Time-Dependent Density Functional Theory.

Lopata K, Govind N. Lopata K, et al. Among authors: govind n. J Chem Theory Comput. 2013 Nov 12;9(11):4939-46. doi: 10.1021/ct400569s. Epub 2013 Sep 30. J Chem Theory Comput. 2013. PMID: 26583412

7

Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory.

Zhang Y, Mukamel S, Khalil M, Govind N. Zhang Y, et al. Among authors: govind n. J Chem Theory Comput. 2015 Dec 8;11(12):5804-9. doi: 10.1021/acs.jctc.5b00763. Epub 2015 Nov 19. J Chem Theory Comput. 2015. PMID: 26588191

8

Simulating One-Photon Absorption and Resonance Raman Scattering Spectra Using Analytical Excited State Energy Gradients within Time-Dependent Density Functional Theory.

Silverstein DW, Govind N, van Dam HJ, Jensen L. Silverstein DW, et al. Among authors: govind n. J Chem Theory Comput. 2013 Dec 10;9(12):5490-503. doi: 10.1021/ct4007772. Epub 2013 Nov 23. J Chem Theory Comput. 2013. PMID: 26592284

9

Scalar Relativistic Computations of Nuclear Magnetic Shielding and g-Shifts with the Zeroth-Order Regular Approximation and Range-Separated Hybrid Density Functionals.

Aquino F, Govind N, Autschbach J. Aquino F, et al. Among authors: govind n. J Chem Theory Comput. 2011 Oct 11;7(10):3278-92. doi: 10.1021/ct200408j. Epub 2011 Sep 14. J Chem Theory Comput. 2011. PMID: 26598162

10

Excited-State Studies of Polyacenes: A Comparative Picture Using EOMCCSD, CR-EOMCCSD(T), Range-Separated (LR/RT)-TDDFT, TD-PM3, and TD-ZINDO.

Lopata K, Reslan R, Kowalska M, Neuhauser D, Govind N, Kowalski K. Lopata K, et al. Among authors: govind n. J Chem Theory Comput. 2011 Nov 8;7(11):3686-93. doi: 10.1021/ct2005165. Epub 2011 Oct 3. J Chem Theory Comput. 2011. PMID: 26598263

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