Govind N - Search Results

1

Direct dynamics simulation of dissociation of the [CH3--I--OH]- ion-molecule complex.

Xie J, McClellan M, Sun R, Kohale SC, Govind N, Hase WL. Xie J, et al. Among authors: govind n. J Phys Chem A. 2015 Feb 5;119(5):817-25. doi: 10.1021/jp511898y. Epub 2015 Jan 26. J Phys Chem A. 2015. PMID: 25574690

2

Nonequilibrium Chemical Effects in Single-Molecule SERS Revealed by Ab Initio Molecular Dynamics Simulations.

Fischer SA, Aprà E, Govind N, Hess WP, El-Khoury PZ. Fischer SA, et al. Among authors: govind n. J Phys Chem A. 2017 Feb 16;121(6):1344-1350. doi: 10.1021/acs.jpca.6b12156. Epub 2017 Feb 7. J Phys Chem A. 2017. PMID: 28117998

3

Optical rotation calculated with time-dependent density functional theory: the OR45 benchmark.

Srebro M, Govind N, de Jong WA, Autschbach J. Srebro M, et al. Among authors: govind n. J Phys Chem A. 2011 Oct 13;115(40):10930-49. doi: 10.1021/jp2055409. Epub 2011 Sep 21. J Phys Chem A. 2011. PMID: 21827151

4

Simulating Ru L3-edge X-ray absorption spectroscopy with time-dependent density functional theory: model complexes and electron localization in mixed-valence metal dimers.

Van Kuiken BE, Valiev M, Daifuku SL, Bannan C, Strader ML, Cho H, Huse N, Schoenlein RW, Govind N, Khalil M. Van Kuiken BE, et al. Among authors: govind n. J Phys Chem A. 2013 May 30;117(21):4444-54. doi: 10.1021/jp401020j. Epub 2013 May 17. J Phys Chem A. 2013. PMID: 23635307

5

Cation-cation interactions in [(UO2)2(OH)n](4-n) complexes.

Odoh SO, Govind N, Schreckenbach G, de Jong WA. Odoh SO, et al. Among authors: govind n. Inorg Chem. 2013 Oct 7;52(19):11269-79. doi: 10.1021/ic4015338. Epub 2013 Sep 11. Inorg Chem. 2013. PMID: 24024761

6

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

7

Monitoring Long-Range Electron Transfer Pathways in Proteins by Stimulated Attosecond Broadband X-ray Raman Spectroscopy.

Zhang Y, Biggs JD, Govind N, Mukamel S. Zhang Y, et al. Among authors: govind n. J Phys Chem Lett. 2014 Nov 6;5(21):3656-3661. doi: 10.1021/jz501966h. Epub 2014 Oct 9. J Phys Chem Lett. 2014. PMID: 25400875 Free PMC article.

8

Electronic and Chemical State of Aluminum from the Single- (K) and Double-Electron Excitation (KLII&III, KLI) X-ray Absorption Near-Edge Spectra of α-Alumina, Sodium Aluminate, Aqueous Al(3+)·(H2O)6, and Aqueous Al(OH)4(-).

Fulton JL, Govind N, Huthwelker T, Bylaska EJ, Vjunov A, Pin S, Smurthwaite TD. Fulton JL, et al. Among authors: govind n. J Phys Chem B. 2015 Jul 2;119(26):8380-8. doi: 10.1021/jp511602n. Epub 2015 Jun 17. J Phys Chem B. 2015. PMID: 26036606

9

Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C-H Region of DMSO as a Case Study.

Fischer SA, Ueltschi TW, El-Khoury PZ, Mifflin AL, Hess WP, Wang HF, Cramer CJ, Govind N. Fischer SA, et al. Among authors: govind n. J Phys Chem B. 2016 Mar 3;120(8):1429-36. doi: 10.1021/acs.jpcb.5b03323. Epub 2015 Aug 14. J Phys Chem B. 2016. PMID: 26222601

10

Curvature and Frontier Orbital Energies in Density Functional Theory.

Stein T, Autschbach J, Govind N, Kronik L, Baer R. Stein T, et al. Among authors: govind n. J Phys Chem Lett. 2012 Dec 20;3(24):3740-4. doi: 10.1021/jz3015937. Epub 2012 Dec 4. J Phys Chem Lett. 2012. PMID: 26291104

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