Hachmann J - Search Results

1

A deep neural network model for packing density predictions and its application in the study of 1.5 million organic molecules.

Afzal MAF, Sonpal A, Haghighatlari M, Schultz AJ, Hachmann J. Afzal MAF, et al. Among authors: hachmann j. Chem Sci. 2019 Jul 9;10(36):8374-8383. doi: 10.1039/c9sc02677k. eCollection 2019 Sep 28. Chem Sci. 2019. PMID: 31762970 Free PMC article.

2

Combining first-principles and data modeling for the accurate prediction of the refractive index of organic polymers.

Afzal MAF, Cheng C, Hachmann J. Afzal MAF, et al. Among authors: hachmann j. J Chem Phys. 2018 Jun 28;148(24):241712. doi: 10.1063/1.5007873. J Chem Phys. 2018. PMID: 29960320

3

Benchmarking DFT approaches for the calculation of polarizability inputs for refractive index predictions in organic polymers.

Afzal MAF , Hachmann J . Afzal MAF , et al. Among authors: hachmann j. Phys Chem Chem Phys. 2019 Feb 20;21(8):4452-4460. doi: 10.1039/c8cp05492d. Phys Chem Chem Phys. 2019. PMID: 30734777

4

Revisiting the polytopal rearrangements in penta-coordinate d⁷-metallocomplexes: modified Berry pseudorotation, octahedral switch, and butterfly isomerization.

Asatryan R, Ruckenstein E, Hachmann J. Asatryan R, et al. Among authors: hachmann j. Chem Sci. 2017 Aug 1;8(8):5512-5525. doi: 10.1039/c7sc00703e. Epub 2017 Jun 2. Chem Sci. 2017. PMID: 28970931 Free PMC article.

5

The Harvard organic photovoltaic dataset.

Lopez SA, Pyzer-Knapp EO, Simm GN, Lutzow T, Li K, Seress LR, Hachmann J, Aspuru-Guzik A. Lopez SA, et al. Among authors: hachmann j. Sci Data. 2016 Sep 27;3:160086. doi: 10.1038/sdata.2016.86. Sci Data. 2016. PMID: 27676312 Free PMC article.

6

Analytic response theory for the density matrix renormalization group.

Dorando JJ, Hachmann J, Chan GK. Dorando JJ, et al. Among authors: hachmann j. J Chem Phys. 2009 May 14;130(18):184111. doi: 10.1063/1.3121422. J Chem Phys. 2009. PMID: 19449912 Free article.

7

The radical character of the acenes: a density matrix renormalization group study.

Hachmann J, Dorando JJ, Avilés M, Chan GK. Hachmann J, et al. J Chem Phys. 2007 Oct 7;127(13):134309. doi: 10.1063/1.2768362. J Chem Phys. 2007. PMID: 17919026 Free article.

8

Orbital optimization in the density matrix renormalization group, with applications to polyenes and beta-carotene.

Ghosh D, Hachmann J, Yanai T, Chan GK. Ghosh D, et al. Among authors: hachmann j. J Chem Phys. 2008 Apr 14;128(14):144117. doi: 10.1063/1.2883976. J Chem Phys. 2008. PMID: 18412433

9

Targeted excited state algorithms.

Dorando JJ, Hachmann J, Chan GK. Dorando JJ, et al. Among authors: hachmann j. J Chem Phys. 2007 Aug 28;127(8):084109. doi: 10.1063/1.2768360. J Chem Phys. 2007. PMID: 17764231

10

A theoretical study of the 3d-M(smif)2 complexes: structure, magnetism, and oxidation states.

Hachmann J, Frazier BA, Wolczanski PT, Chan GK. Hachmann J, et al. Chemphyschem. 2011 Dec 9;12(17):3236-44. doi: 10.1002/cphc.201100286. Epub 2011 Sep 27. Chemphyschem. 2011. PMID: 21954028

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