Hammond JR - Search Results

1

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: hammond jr. 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

2

Calculations of molecular properties in hybrid coupled-cluster and molecular mechanics approach.

Hammond JR, Valiev M, deJong WA, Kowalski K. Hammond JR, et al. J Phys Chem A. 2007 Jun 28;111(25):5492-8. doi: 10.1021/jp070553x. Epub 2007 Jun 5. J Phys Chem A. 2007. PMID: 17547377

3

Dynamic polarizabilities of polyaromatic hydrocarbons using coupled-cluster linear response theory.

Hammond JR, Kowalski K, deJong WA. Hammond JR, et al. J Chem Phys. 2007 Oct 14;127(14):144105. doi: 10.1063/1.2772853. J Chem Phys. 2007. PMID: 17935384

4

Linear response coupled cluster singles and doubles approach with modified spectral resolution of the similarity transformed Hamiltonian.

Kowalski K, Hammond JR, de Jong WA. Kowalski K, et al. Among authors: hammond jr. J Chem Phys. 2007 Oct 28;127(16):164105. doi: 10.1063/1.2795708. J Chem Phys. 2007. PMID: 17979317

5

Coupled-cluster dynamic polarizabilities including triple excitations.

Hammond JR, de Jong WA, Kowalski K. Hammond JR, et al. J Chem Phys. 2008 Jun 14;128(22):224102. doi: 10.1063/1.2929840. J Chem Phys. 2008. PMID: 18554001

6

Coupled cluster calculations for static and dynamic polarizabilities of C60.

Kowalski K, Hammond JR, de Jong WA, Sadlej AJ. Kowalski K, et al. Among authors: hammond jr. J Chem Phys. 2008 Dec 14;129(22):226101. doi: 10.1063/1.3028541. J Chem Phys. 2008. PMID: 19071950 No abstract available.

7

Parallel computation of coupled-cluster hyperpolarizabilities.

Hammond JR, Kowalski K. Hammond JR, et al. J Chem Phys. 2009 May 21;130(19):194108. doi: 10.1063/1.3134744. J Chem Phys. 2009. PMID: 19466822

8

Accurate dipole polarizabilities for water clusters n=2-12 at the coupled-cluster level of theory and benchmarking of various density functionals.

Hammond JR, Govind N, Kowalski K, Autschbach J, Xantheas SS. Hammond JR, et al. J Chem Phys. 2009 Dec 7;131(21):214103. doi: 10.1063/1.3263604. J Chem Phys. 2009. PMID: 19968333

9

Active-space completely-renormalized equation-of-motion coupled-cluster formalism: Excited-state studies of green fluorescent protein, free-base porphyrin, and oligoporphyrin dimer.

Kowalski K, Krishnamoorthy S, Villa O, Hammond JR, Govind N. Kowalski K, et al. Among authors: hammond jr. J Chem Phys. 2010 Apr 21;132(15):154103. doi: 10.1063/1.3385315. J Chem Phys. 2010. PMID: 20423164

10

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: hammond jr. 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

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