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McAlexander, Harley
21  Ergebnisse:
Personensuche X
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1

Density functional theory (DFT) investigation of the oxidat..:

Koval, Ashlyn M. ; McAlexander, Harley ; Woodley, Christa M..
Structural Chemistry.  33 (2022)  2 - p. 625-630 , 2022
Link: https://doi.org/10.1007/..
 
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2

Towards a comprehensive understanding of malathion degradat..:

Lamb, Robert W. ; McAlexander, Harley ; Woodley, Christa M..
Environmental Science: Processes & Impacts.  24 (2022)  7 - p. 1026-1036 , 2022
Link: https://doi.org/10.1039/..
 
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3

Towards a comprehensive understanding of malathion degradat..:

Lamb, Robert W. ; McAlexander, Harley ; Woodley, Christa M..
Environmental Science: Processes & Impacts.  23 (2021)  8 - p. 1231-1241 , 2021
Link: https://doi.org/10.1039/..
 
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4

Emerging Materials and Environment: A Brief Introduction:

, In: Challenges and Advances in Computational Chemistry and Physics; Emerging Materials and Environment,
Shukla, Manoj K. ; Luft, Charles M. ; Koval, Ashlyn M.... - p. 1-78 , 2023
Link: https://doi.org/10.1007/..
 
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5

Density functional theory explorations of parathion and par..:

Bresnahan, Caitlin G. ; McAlexander, Harley R. ; Woodley, Christa M..
Environmental Science: Processes & Impacts.  24 (2022)  12 - p. 2249-2262 , 2022
Link: https://doi.org/10.1039/..
 
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6

Application of Computational Chemistry for Contaminant Adso..:

, In: Practical Aspects of Computational Chemistry V,
Jenness, Glen R. ; Lystrom, Levi A. ; McAlexander, Harley R.. - p. 171-213 , 2021
Link: https://doi.org/10.1007/..
 
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7

An integrated quantum chemical and experimental approach fo..:

McAlexander, Harley R. ; Giles, Stephen A. ; Crouch, Rebecca A....
Structural Chemistry.  31 (2020)  3 - p. 975-982 , 2020
Link: https://doi.org/10.1007/..
 
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8

Computational Investigation on Electronic Structures and Pr..:

Pittman, Katarina M. ; McAlexander, Harley R. ; Tschumper, Gregory S..
The Journal of Physical Chemistry A.  123 (2019)  16 - p. 3504-3509 , 2019
Link: https://doi.org/10.1021/..
 
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9

Psi4 1.1: An Open-Source Electronic Structure Program Empha..:

Parrish, Robert M. ; Burns, Lori A. ; Smith, Daniel G. A....
Journal of Chemical Theory and Computation.  13 (2017)  7 - p. 3185-3197 , 2017
Link: https://doi.org/10.1021/..
 
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10

A Comparison of Three Approaches to the Reduced-Scaling Cou..:

McAlexander, Harley R. ; Crawford, T. Daniel
Journal of Chemical Theory and Computation.  12 (2015)  1 - p. 209-222 , 2015
Link: https://doi.org/10.1021/..
 
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11

Simulation of circularly polarized luminescence spectra usi..:

McAlexander, Harley R. ; Crawford, T. Daniel
The Journal of Chemical Physics.  142 (2015)  15 - p. , 2015
Link: https://doi.org/10.1063/..
 
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12

Incremental evaluation of coupled cluster dipole polarizabi..:

Friedrich, Joachim ; McAlexander, Harley R. ; Kumar, Ashutosh.
Physical Chemistry Chemical Physics.  17 (2015)  22 - p. 14284-14296 , 2015
Link: https://doi.org/10.1039/..
 
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13

Localized optimized orbitals, coupled cluster theory, and c..:

McAlexander, Harley R. ; Mach, Taylor J. ; Crawford, T. Daniel
Physical Chemistry Chemical Physics.  14 (2012)  21 - p. 7830 , 2012
Link: https://doi.org/10.1039/..
 
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14

Comparison of Small Molecule and Polymeric Urethanes, Thiou..:

Li, Qin ; Zhou, Hui ; Wicks, Douglas A....
Macromolecules.  42 (2009)  6 - p. 1824-1833 , 2009
Link: https://doi.org/10.1021/..
 
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15

PSI4 1.1: An Open-Source Electronic Structure Program Empha..:

James, Andrew M ; Di Remigio, Roberto ; Simmonett, Andrew C...
e1701478-5d19-49bf-b32a-63a50f24bb21.  , 2017
Link: https://doi.org/10.1021/..
 
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