Kowalski K - Search Results

1

A Perspective on Sustainable Computational Chemistry Software Development and Integration.

Di Felice R, Mayes ML, Richard RM, Williams-Young DB, Chan GK, de Jong WA, Govind N, Head-Gordon M, Hermes MR, Kowalski K, Li X, Lischka H, Mueller KT, Mutlu E, Niklasson AMN, Pederson MR, Peng B, Shepard R, Valeev EF, van Schilfgaarde M, Vlaisavljevich B, Windus TL, Xantheas SS, Zhang X, Zimmerman PM. Di Felice R, et al. Among authors: kowalski k. J Chem Theory Comput. 2023 Oct 24;19(20):7056-7076. doi: 10.1021/acs.jctc.3c00419. Epub 2023 Sep 28. J Chem Theory Comput. 2023. PMID: 37769271 Free PMC article.

2

Active-space coupled-cluster study of electronic states of Be3.

Kowalski K, Hirata S, Włoch M, Piecuch P, Windus TL. Kowalski K, et al. J Chem Phys. 2005 Aug 15;123(7):074319. doi: 10.1063/1.2001656. J Chem Phys. 2005. PMID: 16229582

3

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

Hammond JR, Valiev M, deJong WA, Kowalski K. Hammond JR, et al. Among authors: kowalski k. 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

This code can be easily incorporated into combined [Valiev, M.; Kowalski, K. J. Chem. Phys. 2006, 125, 211101] classical molecular mechanics (MM) and ab initio coupled-cluster (CC) calculations using NWChem, enabling us to study molecular properties in a realistic e …

This code can be easily incorporated into combined [Valiev, M.; Kowalski, K. J. Chem. Phys. 2006, 125, 211101] classical molec …

4

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

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

5

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. J Chem Phys. 2007 Oct 28;127(16):164105. doi: 10.1063/1.2795708. J Chem Phys. 2007. PMID: 17979317

6

Coupled-cluster dynamic polarizabilities including triple excitations.

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

7

Coupled cluster calculations for static and dynamic polarizabilities of C60.

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

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. Among authors: kowalski k. J Chem Phys. 2009 Dec 7;131(21):214103. doi: 10.1063/1.3263604. J Chem Phys. 2009. PMID: 19968333

9

Stepwise hydration of the cyanide anion: a temperature-controlled photoelectron spectroscopy and ab initio computational study of CN-(H2O)n, n=2-5.

Wang XB, Kowalski K, Wang LS, Xantheas SS. Wang XB, et al. Among authors: kowalski k. J Chem Phys. 2010 Mar 28;132(12):124306. doi: 10.1063/1.3360306. J Chem Phys. 2010. PMID: 20370122

10

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. J Chem Phys. 2010 Apr 21;132(15):154103. doi: 10.1063/1.3385315. J Chem Phys. 2010. PMID: 20423164

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My NCBI Filters

Text availability

Article attribute

Article type

Publication date

622 results

Search Page