Beran GJO - Search Results

1

Polarizable continuum models provide an effective electrostatic embedding model for fragment-based chemical shift prediction in challenging systems.

Unzueta PA, Beran GJO. Unzueta PA, et al. Among authors: beran gjo. J Comput Chem. 2020 Oct 5;41(26):2251-2265. doi: 10.1002/jcc.26388. Epub 2020 Aug 4. J Comput Chem. 2020. PMID: 32748418

2

Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations.

Nanda KD, Beran GJ. Nanda KD, et al. J Chem Phys. 2012 Nov 7;137(17):174106. doi: 10.1063/1.4764063. J Chem Phys. 2012. PMID: 23145716

3

Accurate and robust molecular crystal modeling using fragment-based electronic structure methods.

Beran GJ, Wen S, Nanda K, Huang Y, Heit Y. Beran GJ, et al. Top Curr Chem. 2014;345:59-93. doi: 10.1007/128_2013_502. Top Curr Chem. 2014. PMID: 24292635 Review.

4

Exploiting space-group symmetry in fragment-based molecular crystal calculations.

Heit Y, Beran GJ. Heit Y, et al. J Comput Chem. 2014 Nov 15;35(30):2205-14. doi: 10.1002/jcc.23737. Epub 2014 Oct 1. J Comput Chem. 2014. PMID: 25270380

5

Converging nuclear magnetic shielding calculations with respect to basis and system size in protein systems.

Hartman JD, Neubauer TJ, Caulkins BG, Mueller LJ, Beran GJ. Hartman JD, et al. J Biomol NMR. 2015 Jul;62(3):327-40. doi: 10.1007/s10858-015-9947-2. Epub 2015 May 21. J Biomol NMR. 2015. PMID: 25993979 Free PMC article.

6

Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals.

Hartman JD, Kudla RA, Day GM, Mueller LJ, Beran GJ. Hartman JD, et al. Phys Chem Chem Phys. 2016 Aug 21;18(31):21686-709. doi: 10.1039/c6cp01831a. Epub 2016 Jul 19. Phys Chem Chem Phys. 2016. PMID: 27431490 Free PMC article.

7

Predicting Molecular Crystal Properties from First Principles: Finite-Temperature Thermochemistry to NMR Crystallography.

Beran GJ, Hartman JD, Heit YN. Beran GJ, et al. Acc Chem Res. 2016 Nov 15;49(11):2501-2508. doi: 10.1021/acs.accounts.6b00404. Epub 2016 Oct 18. Acc Chem Res. 2016. PMID: 27754668 Free article.

8

Improved Electrostatic Embedding for Fragment-Based Chemical Shift Calculations in Molecular Crystals.

Hartman JD, Balaji A, Beran GJO. Hartman JD, et al. Among authors: beran gjo. J Chem Theory Comput. 2017 Dec 12;13(12):6043-6051. doi: 10.1021/acs.jctc.7b00677. Epub 2017 Nov 15. J Chem Theory Comput. 2017. PMID: 29139294

9

Improving the accuracy of solid-state nuclear magnetic resonance chemical shift prediction with a simple molecular correction.

Dračínský M, Unzueta P, Beran GJO. Dračínský M, et al. Among authors: beran gjo. Phys Chem Chem Phys. 2019 Jul 10;21(27):14992-15000. doi: 10.1039/c9cp01666j. Phys Chem Chem Phys. 2019. PMID: 31237586

10

Predicting Density Functional Theory-Quality Nuclear Magnetic Resonance Chemical Shifts via Δ-Machine Learning.

Unzueta PA, Greenwell CS, Beran GJO. Unzueta PA, et al. Among authors: beran gjo. J Chem Theory Comput. 2021 Feb 9;17(2):826-840. doi: 10.1021/acs.jctc.0c00979. Epub 2021 Jan 11. J Chem Theory Comput. 2021. PMID: 33428408

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