McAlexander HR - Search Results

1

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.

Parrish RM, Burns LA, Smith DGA, Simmonett AC, DePrince AE 3rd, Hohenstein EG, Bozkaya U, Sokolov AY, Di Remigio R, Richard RM, Gonthier JF, James AM, McAlexander HR, Kumar A, Saitow M, Wang X, Pritchard BP, Verma P, Schaefer HF 3rd, Patkowski K, King RA, Valeev EF, Evangelista FA, Turney JM, Crawford TD, Sherrill CD. Parrish RM, et al. Among authors: mcalexander hr. J Chem Theory Comput. 2017 Jul 11;13(7):3185-3197. doi: 10.1021/acs.jctc.7b00174. Epub 2017 Jun 6. J Chem Theory Comput. 2017. PMID: 28489372 Free PMC article.

2

A Comparison of Three Approaches to the Reduced-Scaling Coupled Cluster Treatment of Non-Resonant Molecular Response Properties.

McAlexander HR, Crawford TD. McAlexander HR, et al. J Chem Theory Comput. 2016 Jan 12;12(1):209-22. doi: 10.1021/acs.jctc.5b00898. Epub 2015 Dec 16. J Chem Theory Comput. 2016. PMID: 26626230

3

Simulation of circularly polarized luminescence spectra using coupled cluster theory.

McAlexander HR, Crawford TD. McAlexander HR, et al. J Chem Phys. 2015 Apr 21;142(15):154101. doi: 10.1063/1.4917521. J Chem Phys. 2015. PMID: 25903860

4

Localized optimized orbitals, coupled cluster theory, and chiroptical response properties.

McAlexander HR, Mach TJ, Crawford TD. McAlexander HR, et al. Phys Chem Chem Phys. 2012 Jun 7;14(21):7830-6. doi: 10.1039/c2cp23797k. Epub 2012 Apr 30. Phys Chem Chem Phys. 2012. PMID: 22544083

5

Incremental evaluation of coupled cluster dipole polarizabilities.

Friedrich J, McAlexander HR, Kumar A, Crawford TD. Friedrich J, et al. Among authors: mcalexander hr. Phys Chem Chem Phys. 2015 Jun 14;17(22):14284-96. doi: 10.1039/c4cp05076b. Phys Chem Chem Phys. 2015. PMID: 25531433 Free article.

6

Computational Investigation on Electronic Structures and Properties of 4,6-Bis(nitroimino)-1,3,5-triazinan-2-one: An Insensitive Munition Compound.

Pittman KM, McAlexander HR, Tschumper GS, Shukla MK. Pittman KM, et al. Among authors: mcalexander hr. J Phys Chem A. 2019 Apr 25;123(16):3504-3509. doi: 10.1021/acs.jpca.9b00736. Epub 2019 Apr 11. J Phys Chem A. 2019. PMID: 30920835

7

Density functional theory explorations of parathion and paraoxon hydrolysis as a function of the underlying alkaline environment.

Bresnahan CG, McAlexander HR, Woodley CM, Shukla MK. Bresnahan CG, et al. Among authors: mcalexander hr. Environ Sci Process Impacts. 2022 Dec 14;24(12):2249-2262. doi: 10.1039/d2em00296e. Environ Sci Process Impacts. 2022. PMID: 36129094

8

Towards a comprehensive understanding of malathion degradation: comparison of degradation reactions under alkaline and radical conditions.

Lamb RW, McAlexander H, Woodley CM, Shukla MK. Lamb RW, et al. Environ Sci Process Impacts. 2022 Jul 20;24(7):1026-1036. doi: 10.1039/d2em00050d. Environ Sci Process Impacts. 2022. PMID: 35575998

9

Towards a comprehensive understanding of malathion degradation: theoretical investigation of degradation pathways and related kinetics under alkaline conditions.

Lamb RW , McAlexander H , Woodley CM , Shukla MK . Lamb RW , et al. Environ Sci Process Impacts. 2021 Aug 1;23(8):1231-1241. doi: 10.1039/d1em00181g. Epub 2021 Jul 28. Environ Sci Process Impacts. 2021. PMID: 34319331

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