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Items: 1 to 20 of 137

1.

Using density matrix quantum Monte Carlo for calculating exact-on-average energies for ab-initio Hamiltonians in a finite basis set.

Petras HR, Ramadugu SK, Malone FD, Shepherd JJ.

J Chem Theory Comput. 2020 Jan 16. doi: 10.1021/acs.jctc.9b01080. [Epub ahead of print]

PMID:
31944692
2.

The Influence of Redox-Innocent Donor Groups in Tetradentate Ligands Derived from o-Phenylenediamine: Electronic Structure Investigations with Nickel.

Spielvogel KD, Coughlin EJ, Petras H, Luna JA, Benson A, Donahue CM, Kibasa A, Lee K, Salacinski R, Bart SC, Shaw SK, Shepherd JJ, Daly SR.

Inorg Chem. 2019 Oct 7;58(19):12756-12774. doi: 10.1021/acs.inorgchem.9b01675. Epub 2019 Sep 6.

PMID:
31490065
3.

Fully Quantum Embedding with Density Functional Theory for Full Configuration Interaction Quantum Monte Carlo.

Petras HR, Graham DS, Ramadugu SK, Goodpaster JD, Shepherd JJ.

J Chem Theory Comput. 2019 Oct 8;15(10):5332-5342. doi: 10.1021/acs.jctc.9b00571. Epub 2019 Sep 23.

PMID:
31449406
4.

An optimized twist angle to find the twist-averaged correlation energy applied to the uniform electron gas.

Mihm TN, McIsaac AR, Shepherd JJ.

J Chem Phys. 2019 May 21;150(19):191101. doi: 10.1063/1.5091445.

PMID:
31117769
5.

The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up.

Spencer JS, Blunt NS, Choi S, Etrych J, Filip MA, Foulkes WMC, Franklin RST, Handley WJ, Malone FD, Neufeld VA, Di Remigio R, Rogers TW, Scott CJC, Shepherd JJ, Vigor WA, Weston J, Xu R, Thom AJW.

J Chem Theory Comput. 2019 Mar 12;15(3):1728-1742. doi: 10.1021/acs.jctc.8b01217. Epub 2019 Feb 18.

PMID:
30681844
6.

A case of indirect superior rectus pulled-in-two syndrome during superior oblique tenectomy.

Palko J, Yandrick M, Shepherd JB.

J AAPOS. 2018 Oct;22(5):408-409. doi: 10.1016/j.jaapos.2018.04.012. Epub 2018 Aug 16.

PMID:
30120983
7.

Mycobacterium tuberculosis of the elbow joint.

Liao Q, Shepherd JG, Hasnie S.

BMJ Case Rep. 2017 Dec 6;2017. pii: bcr-2017-222735. doi: 10.1136/bcr-2017-222735.

8.

Assessment and management of active and latent TB.

Shepherd JG, Chapman ALN.

Practitioner. 2016 Nov;260(1798):21-4.

PMID:
28968052
9.

A structural and mechanistic study of π-clamp-mediated cysteine perfluoroarylation.

Dai P, Williams JK, Zhang C, Welborn M, Shepherd JJ, Zhu T, Van Voorhis T, Hong M, Pentelute BL.

Sci Rep. 2017 Aug 11;7(1):7954. doi: 10.1038/s41598-017-08402-2.

10.

Speed Limit for Triplet-Exciton Transfer in Solid-State PbS Nanocrystal-Sensitized Photon Upconversion.

Nienhaus L, Wu M, Geva N, Shepherd JJ, Wilson MWB, Bulović V, Van Voorhis T, Baldo MA, Bawendi MG.

ACS Nano. 2017 Aug 22;11(8):7848-7857. doi: 10.1021/acsnano.7b02024. Epub 2017 Jul 26.

PMID:
28745512
11.
12.

Implementation of a pragmatic, stepped-wedge cluster randomized trial to evaluate impact of Botswana's Xpert MTB/RIF diagnostic algorithm on TB diagnostic sensitivity and early antiretroviral therapy mortality.

Auld AF, Agizew T, Pals S, Finlay A, Ndwapi N, Boyd R, Alexander H, Mathoma A, Basotli J, Gwebe-Nyirenda S, Shepherd J, Ellerbrock TV, Date A.

BMC Infect Dis. 2016 Oct 26;16(1):606.

13.

Salt Effect Accelerates Site-Selective Cysteine Bioconjugation.

Dai P, Zhang C, Welborn M, Shepherd JJ, Zhu T, Van Voorhis T, Pentelute BL.

ACS Cent Sci. 2016 Sep 28;2(9):637-646. Epub 2016 Aug 25.

14.

Accurate Exchange-Correlation Energies for the Warm Dense Electron Gas.

Malone FD, Blunt NS, Brown EW, Lee DK, Spencer JS, Foulkes WM, Shepherd JJ.

Phys Rev Lett. 2016 Sep 9;117(11):115701. doi: 10.1103/PhysRevLett.117.115701. Epub 2016 Sep 7.

15.

Communication: Convergence of many-body wave-function expansions using a plane-wave basis in the thermodynamic limit.

Shepherd JJ.

J Chem Phys. 2016 Jul 21;145(3):031104. doi: 10.1063/1.4958461.

PMID:
27448865
17.

Relation Between Change in Renal Function and Cardiovascular Outcomes in Atorvastatin-Treated Patients (from the Treating to New Targets [TNT] Study).

Shepherd J, Breazna A, Deedwania PC, LaRosa JC, Wenger NK, Messig M, Wilson DJ; Treating to New Targets Steering Committee and Investigators.

Am J Cardiol. 2016 Apr 15;117(8):1199-205. doi: 10.1016/j.amjcard.2016.01.014. Epub 2016 Jan 28.

18.

Interaction picture density matrix quantum Monte Carlo.

Malone FD, Blunt NS, Shepherd JJ, Lee DK, Spencer JS, Foulkes WM.

J Chem Phys. 2015 Jul 28;143(4):044116. doi: 10.1063/1.4927434.

19.

Tuberculosis incidence after 36 months' isoniazid prophylaxis in HIV-infected adults in Botswana: a posttrial observational analysis.

Samandari T, Agizew TB, Nyirenda S, Tedla Z, Sibanda T, Mosimaneotsile B, Motsamai OI, Shang N, Rose CE, Shepherd J.

AIDS. 2015 Jan 28;29(3):351-9. doi: 10.1097/QAD.0000000000000535.

20.

Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo.

Overy C, Booth GH, Blunt NS, Shepherd JJ, Cleland D, Alavi A.

J Chem Phys. 2014 Dec 28;141(24):244117. doi: 10.1063/1.4904313.

PMID:
25554143

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