Giesen DJ - Search Results

1

Characterizing moisture uptake and plasticization effects of water on amorphous amylose starch models using molecular dynamics methods.

Sanders JM, Misra M, Mustard TJL, Giesen DJ, Zhang T, Shelley J, Halls MD. Sanders JM, et al. Among authors: giesen dj. Carbohydr Polym. 2021 Jan 15;252:117161. doi: 10.1016/j.carbpol.2020.117161. Epub 2020 Oct 2. Carbohydr Polym. 2021. PMID: 33183612 Free article.

2

Molecular-Level Examination of Amorphous Solid Dispersion Dissolution.

Faiz Afzal MA, Lehmkemper K, Sobich E, Hughes TF, Giesen DJ, Zhang T, Krauter CM, Winget P, Degenhardt M, Kyeremateng SO, Browning AR, Shelley JC. Faiz Afzal MA, et al. Among authors: giesen dj. Mol Pharm. 2021 Nov 1;18(11):3999-4014. doi: 10.1021/acs.molpharmaceut.1c00289. Epub 2021 Sep 27. Mol Pharm. 2021. PMID: 34570503

3

Massive Theoretical Screen of Hole Conducting Organic Materials in the Heteroacene Family by Using a Cloud-Computing Environment.

Matsuzawa NN, Arai H, Sasago M, Fujii E, Goldberg A, Mustard TJ, Kwak HS, Giesen DJ, Ranalli F, Halls MD. Matsuzawa NN, et al. Among authors: giesen dj. J Phys Chem A. 2020 Mar 12;124(10):1981-1992. doi: 10.1021/acs.jpca.9b10998. Epub 2020 Mar 4. J Phys Chem A. 2020. PMID: 32069044

4

Design of Organic Electronic Materials With a Goal-Directed Generative Model Powered by Deep Neural Networks and High-Throughput Molecular Simulations.

Kwak HS, An Y, Giesen DJ, Hughes TF, Brown CT, Leswing K, Abroshan H, Halls MD. Kwak HS, et al. Among authors: giesen dj. Front Chem. 2022 Jan 17;9:800370. doi: 10.3389/fchem.2021.800370. eCollection 2021. Front Chem. 2022. PMID: 35111730 Free PMC article.

5

De Novo Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen.

Marques G, Leswing K, Robertson T, Giesen D, Halls MD, Goldberg A, Marshall K, Staker J, Morisato T, Maeshima H, Arai H, Sasago M, Fujii E, Matsuzawa NN. Marques G, et al. J Phys Chem A. 2021 Aug 26;125(33):7331-7343. doi: 10.1021/acs.jpca.1c04587. Epub 2021 Aug 3. J Phys Chem A. 2021. PMID: 34342466

6

Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules.

Cao Y, Hughes T, Giesen D, Halls MD, Goldberg A, Vadicherla TR, Sastry M, Patel B, Sherman W, Weisman AL, Friesner RA. Cao Y, et al. J Comput Chem. 2016 Jun 15;37(16):1425-41. doi: 10.1002/jcc.24350. Epub 2016 Mar 25. J Comput Chem. 2016. PMID: 27013141

7

A short yet very weak dative bond: structure, bonding, and energetic properties of N(2)-BH(3).

Smith EL, Sadowsky D, Phillips JA, Cramer CJ, Giesen DJ. Smith EL, et al. Among authors: giesen dj. J Phys Chem A. 2010 Feb 25;114(7):2628-36. doi: 10.1021/jp909059n. J Phys Chem A. 2010. PMID: 20121205

8

Condensed-phase effects on the structural properties of C6H5CN-BF3 and (CH3)3CCN-BF3: IR spectra, crystallography, and computations.

Phillips JA, Giesen DJ, Wells NP, Halfen JA, Knutson CC, Wrass JP. Phillips JA, et al. Among authors: giesen dj. J Phys Chem A. 2005 Sep 15;109(36):8199-208. doi: 10.1021/jp052495q. J Phys Chem A. 2005. PMID: 16834206

9

A Universal Organic Solvation Model.

Giesen DJ, Gu MZ, Cramer CJ, Truhlar DG. Giesen DJ, et al. J Org Chem. 1996 Dec 13;61(25):8720-8721. doi: 10.1021/jo9617427. J Org Chem. 1996. PMID: 11667839 No abstract available.

10

Class IV charge models: a new semiempirical approach in quantum chemistry.

Storer JW, Giesen DJ, Cramer CJ, Truhlar DG. Storer JW, et al. Among authors: giesen dj. J Comput Aided Mol Des. 1995 Feb;9(1):87-110. doi: 10.1007/BF00117280. J Comput Aided Mol Des. 1995. PMID: 7751872

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 Custom Filters

Publication date

Text availability

Article attribute

Article type

Article Language

Species

Sex

Age

Other

15 results

Search Page

Filters