Beran G - Search Results

1

Electrochemical reduction of quinones: interfacing experiment and theory for defining effective radii of redox moieties.

Bao D, Ramu S, Contreras A, Upadhyayula S, Vasquez JM, Beran G, Vullev VI. Bao D, et al. Among authors: beran g. J Phys Chem B. 2010 Nov 18;114(45):14467-79. doi: 10.1021/jp101730e. Epub 2010 Jun 9. J Phys Chem B. 2010. PMID: 20527948

2

Dipole-mediated rectification of intramolecular photoinduced charge separation and charge recombination.

Bao D, Upadhyayula S, Larsen JM, Xia B, Georgieva B, Nuñez V, Espinoza EM, Hartman JD, Wurch M, Chang A, Lin CK, Larkin J, Vasquez K, Beran GJ, Vullev VI. Bao D, et al. J Am Chem Soc. 2014 Sep 17;136(37):12966-73. doi: 10.1021/ja505618n. Epub 2014 Sep 8. J Am Chem Soc. 2014. PMID: 25162490

3

Dipole Effects on Electron Transfer are Enormous.

Krzeszewski M, Espinoza EM, Červinka C, Derr JB, Clark JA, Borchardt D, Beran GJO, Gryko DT, Vullev VI. Krzeszewski M, et al. Angew Chem Int Ed Engl. 2018 Sep 17;57(38):12365-12369. doi: 10.1002/anie.201802637. Epub 2018 Jun 14. Angew Chem Int Ed Engl. 2018. PMID: 29740926

4

Do Models beyond Hybrid Density Functionals Increase the Agreement with Experiment for Predicted NMR Chemical Shifts or Electric Field Gradient Tensors in Organic Solids?

Iuliucci RJ, Hartman JD, Beran GJO. Iuliucci RJ, et al. Among authors: beran gjo. J Phys Chem A. 2023 Mar 30;127(12):2846-2858. doi: 10.1021/acs.jpca.2c07657. Epub 2023 Mar 20. J Phys Chem A. 2023. PMID: 36940431

5

Unrestricted perfect pairing: the simplest wave-function-based model chemistry beyond mean field.

Beran GJ, Austin B, Sodt A, Head-Gordon M. Beran GJ, et al. J Phys Chem A. 2005 Oct 13;109(40):9183-92. doi: 10.1021/jp053780c. J Phys Chem A. 2005. PMID: 16332028

6

Search for stratospheric bromine reservoir species: theoretical study of the photostability of mono-, tri-, and pentacoordinated bromine compounds.

Lee TJ, Mejia CN, Beran GJ, Head-Gordon M. Lee TJ, et al. J Phys Chem A. 2005 Sep 15;109(36):8133-9. doi: 10.1021/jp050997y. J Phys Chem A. 2005. PMID: 16834199

7

Vibrations of a chelated proton in a protonated tertiary diamine.

Beran GJ, Chronister EL, Daemen LL, Moehlig AR, Mueller LJ, Oomens J, Rice A, Santiago-Dieppa DR, Tham FS, Theel K, Yaghmaei S, Morton TH. Beran GJ, et al. Phys Chem Chem Phys. 2011 Dec 7;13(45):20380-92. doi: 10.1039/c1cp22065a. Epub 2011 Oct 13. Phys Chem Chem Phys. 2011. PMID: 21993532

8

Practical quantum mechanics-based fragment methods for predicting molecular crystal properties.

Wen S, Nanda K, Huang Y, Beran GJ. Wen S, et al. Phys Chem Chem Phys. 2012 Jun 7;14(21):7578-90. doi: 10.1039/c2cp23949c. Epub 2012 Feb 9. Phys Chem Chem Phys. 2012. PMID: 22322906

9

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.

10

Measuring and Modeling Highly Accurate ¹⁵ N Chemical Shift Tensors in a Peptide.

Soss SE, Flynn PF, Iuliucci RJ, Young RP, Mueller LJ, Hartman J, Beran GJO, Harper JK. Soss SE, et al. Chemphyschem. 2017 Aug 18;18(16):2225-2232. doi: 10.1002/cphc.201700357. Epub 2017 Jun 20. Chemphyschem. 2017. PMID: 28589651

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