Govind N - Search Results

1

Agrachev M, Antonello S, Dainese T, Ruzzi M, Zoleo A, Aprà E, Govind N, Fortunelli A, Sementa L, Maran F. Agrachev M, et al. Among authors: govind n. ACS Omega. 2017 Jun 12;2(6):2607-2617. doi: 10.1021/acsomega.7b00472. eCollection 2017 Jun 30. ACS Omega. 2017. PMID: 31457603 Free PMC article.

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

Time-Domain Simulations of Transient Species in Experimentally Relevant Environments.

Ueltschi TW, Fischer SA, Aprà E, Tarnovsky AN, Govind N, El-Khoury PZ, Hess WP. Ueltschi TW, et al. Among authors: govind n. J Phys Chem A. 2016 Feb 4;120(4):556-61. doi: 10.1021/acs.jpca.5b11710. Epub 2016 Jan 21. J Phys Chem A. 2016. PMID: 26752240

4

Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes.

Peng B, Govind N, Aprà E, Klemm M, Hammond JR, Kowalski K. Peng B, et al. Among authors: govind n. J Phys Chem A. 2017 Feb 16;121(6):1328-1335. doi: 10.1021/acs.jpca.6b10874. Epub 2017 Feb 3. J Phys Chem A. 2017. PMID: 28102672

5

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

6

Correction to "Magnetic Ordering in Gold Nanoclusters".

Agrachev M, Antonello S, Dainese T, Ruzzi M, Zoleo A, Aprà E, Govind N, Fortunelli A, Sementa L, Maran F. Agrachev M, et al. Among authors: govind n. ACS Omega. 2017 Jul 13;2(7):3595. doi: 10.1021/acsomega.7b00895. eCollection 2017 Jul 31. ACS Omega. 2017. PMID: 31465020 Free PMC article.

7

Simplified Ab Initio Molecular Dynamics-Based Raman Spectral Simulations.

Aprà E, Bhattarai A, Baxter E, Wang S, Johnson GE, Govind N, El-Khoury PZ. Aprà E, et al. Among authors: govind n. Appl Spectrosc. 2020 Nov;74(11):1350-1357. doi: 10.1177/0003702820923392. Epub 2020 May 18. Appl Spectrosc. 2020. PMID: 32285679

8

Scalable Molecular GW Calculations: Valence and Core Spectra.

Mejia-Rodriguez D, Kunitsa A, Aprà E, Govind N. Mejia-Rodriguez D, et al. Among authors: govind n. J Chem Theory Comput. 2021 Dec 14;17(12):7504-7517. doi: 10.1021/acs.jctc.1c00738. Epub 2021 Dec 2. J Chem Theory Comput. 2021. PMID: 34855381

9

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

10

NWChem: Recent and Ongoing Developments.

Mejia-Rodriguez D, Aprà E, Autschbach J, Bauman NP, Bylaska EJ, Govind N, Hammond JR, Kowalski K, Kunitsa A, Panyala A, Peng B, Rehr JJ, Song H, Tretiak S, Valiev M, Vila FD. Mejia-Rodriguez D, et al. Among authors: govind n. J Chem Theory Comput. 2023 Oct 24;19(20):7077-7096. doi: 10.1021/acs.jctc.3c00421. Epub 2023 Jul 17. J Chem Theory Comput. 2023. PMID: 37458314

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